Gaussian 09 GINC-KIMIK2032 CBGUSER 000166872 EM64L-G09RevD.01 9-Sep-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 220.1366999999999 0 1 AuxInfo=1/0/N:15,17,16,12,6,9,11,7,14,13,5,10,8,4,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s5;s2s8;s9s10;s6;s1s3;s2s4;s12;s13;s14;s6;s6;s7;s9;s11;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22883.inp" -scrdir="/scratch/" chk=000166872.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000166872 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 12 13 14 15 15 16 16 16 17 17 17 8 13 10 14 13 14 6 7 9 12 18 19 8 20 10 11 21 11 22 15 23 16 17 24 25 26 27 28 29 30 31 1.3622 1.4041 1.3623 1.404 1.2238 1.2238 1.4912 1.395 1.395 1.5067 1.0978 1.0982 1.3949 1.0874 1.3949 1.3946 1.0868 1.3949 1.0866 1.3379 1.0874 1.4999 1.5 1.0845 1.0844 1.0926 1.0937 1.0927 1.0927 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 10 6 6 7 5 5 5 12 12 18 5 5 8 1 1 7 5 5 11 2 2 8 9 9 10 6 6 15 1 1 3 2 2 4 12 12 24 13 13 13 26 26 27 14 14 14 29 29 30 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 7 9 9 12 18 19 18 19 19 8 20 20 7 10 10 11 21 21 8 11 11 10 22 22 15 23 23 3 16 16 4 17 17 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 114.0771 114.0767 119.9937 120.0087 119.9976 113.0572 109.792 109.5464 108.3889 110.7359 105.0008 119.9928 120.3283 119.6789 119.4557 120.5438 120.0005 120.005 120.7408 119.2541 120.5261 119.4737 120.0002 120.0038 119.6052 120.3909 124.2002 117.3427 118.4498 125.8013 109.9889 124.2097 125.7982 109.9874 124.2143 120.4426 121.506 118.0513 109.7364 109.3818 109.7069 108.6515 110.6674 108.6678 109.7346 109.3823 109.7031 108.65 110.6726 108.6693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 14 14 10 10 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 18 18 19 19 5 5 20 20 1 1 7 7 5 5 21 21 2 2 8 8 6 6 23 23 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 8 13 13 10 10 14 14 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 10 3 16 8 11 4 17 12 18 19 12 18 19 8 20 8 20 11 21 11 21 15 23 15 23 15 23 1 10 1 10 2 11 2 11 10 22 10 22 9 22 9 22 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 31 -90.0027 90.0516 -0.1148 -179.9984 89.9406 -90.0038 -0.106 -179.9981 90.0033 -148.8282 -34.0147 -89.9672 31.2013 146.0148 -179.9626 0.0039 0.0079 179.9743 179.9606 0.0668 -0.0098 -179.9037 -117.5583 63.4442 120.4828 -58.5147 5.8053 -173.1922 -179.9578 -0.0118 0.0756 -179.9785 0.019 179.9631 -179.9264 0.0177 0.0157 -179.95 179.9111 -0.0546 179.925 -0.1095 -0.0197 179.9458 -179.5151 0.5857 -0.5279 179.5729 -60.6846 -179.7886 61.1053 119.4296 0.3255 -118.7806 -60.703 -179.8044 61.0897 119.4028 0.3014 -118.8045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 151 186 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7649 LenP2D= 25000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.52D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00248 0.00353 0.00767 0.00977 0.01616 0.01640 0.01664 0.01757 0.02092 0.02143 0.02160 0.02160 0.02174 0.02178 0.02188 0.02290 0.02749 0.02878 0.02979 0.04255 0.04769 0.04861 0.06204 0.07263 0.07390 0.07405 0.07509 0.10176 0.13455 0.15675 0.15925 0.15990 0.16000 0.16001 0.16002 0.16010 0.16014 0.16051 0.16257 0.16538 0.16673 0.20606 0.22054 0.22159 0.23383 0.24427 0.24498 0.24602 0.24972 0.25006 0.25015 0.25108 0.25589 0.26753 0.27462 0.31606 0.32227 0.32397 0.33477 0.33895 0.33991 0.34390 0.34419 0.34502 0.34514 0.34523 0.34544 0.35130 0.35158 0.35218 0.35254 0.35467 0.35505 0.42127 0.42482 0.43659 0.45008 0.46054 0.46485 0.46694 0.47198 0.49166 0.52564 0.58190 0.93288 0.93726 RFO step: Lambda=-8.58721781D-08. 1 2 3 0.00199999 0.00000281 0.00000000 0.00000171 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 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 2.69753 2.69832 2.69564 2.69976 2.34635 2.34582 2.89099 2.67784 2.67829 2.86874 2.09500 2.09457 2.65324 2.06932 2.66925 2.66802 2.07110 2.65562 2.06784 2.56358 2.07990 2.85535 2.85537 2.07048 2.07409 2.08618 2.07721 2.08516 2.08623 2.07722 2.08515 2.06958 2.06992 2.10393 2.10908 2.07001 1.98860 1.89315 1.91241 1.90763 1.90026 1.85727 2.10131 2.10338 2.07848 2.07893 2.09944 2.10360 2.11173 2.08794 2.08351 2.10808 2.08353 2.08992 2.08963 2.11778 2.07576 2.17928 2.01860 2.08530 2.15214 1.89998 2.23096 2.15250 1.89946 2.23111 2.12239 2.12225 2.03854 1.91681 1.91620 1.92392 1.91488 1.86794 1.92358 1.91736 1.91616 1.92386 1.91449 1.86796 1.92350 -1.85281 1.34135 0.03468 -3.12091 1.29772 -1.90603 0.04918 -3.10703 0.75118 2.88001 -1.38240 -2.41026 -0.28143 1.73935 3.11348 -0.03289 -0.00870 3.12811 -3.10649 0.03209 0.01564 -3.12897 -2.16583 0.97955 1.99652 -1.14128 -0.02559 3.11980 -3.09607 -0.00718 0.05023 3.13912 -0.09932 3.10466 3.09560 0.01639 -0.00661 3.13943 3.13798 0.00084 -3.08956 0.04769 -0.00947 3.12778 -3.12461 0.01261 0.01305 -3.13291 -1.08027 3.09598 0.97368 2.04651 -0.06042 -2.18272 -1.07916 3.09725 0.97512 2.04697 -0.05980 -2.18194 -0.00010 0.00000 -0.00006 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00004 0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00015 -0.00005 0.00019 -0.00006 -0.00006 -0.00027 0.00013 -0.00009 0.00000 0.00009 0.00007 -0.00006 0.00001 0.00010 0.00008 0.00001 -0.00007 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00003 -0.00004 -0.00012 -0.00010 0.00012 -0.00003 0.00042 0.00017 -0.00009 -0.00017 -0.00003 -0.00035 0.00000 -0.00014 0.00014 0.00013 -0.00016 0.00003 0.00002 0.00013 -0.00014 -0.00016 0.00021 -0.00005 0.00003 -0.00015 0.00011 -0.00005 0.00000 0.00004 -0.00001 -0.00005 0.00006 -0.00003 -0.00004 0.00007 -0.00001 -0.00006 0.00006 -0.00007 -0.00005 0.00005 -0.00010 0.00014 0.00002 -0.00002 -0.00003 0.00001 -0.00007 0.00012 -0.00001 0.00118 0.00118 -0.00036 -0.00015 0.00084 0.00092 -0.00050 -0.00028 -0.00089 -0.00071 -0.00108 -0.00113 -0.00094 -0.00132 -0.00029 -0.00015 -0.00006 0.00008 0.00032 0.00053 0.00009 0.00030 -0.00251 -0.00209 -0.00289 -0.00247 -0.00236 -0.00193 0.00001 0.00001 -0.00012 -0.00013 0.00011 0.00001 0.00011 0.00001 -0.00007 0.00001 -0.00028 -0.00020 -0.00006 -0.00014 0.00002 -0.00006 0.00051 0.00070 0.00007 0.00026 -0.00163 -0.00143 -0.00146 -0.00140 -0.00120 -0.00123 -0.00102 -0.00091 -0.00088 -0.00079 -0.00067 -0.00065 -0.00018 -0.00007 -0.00011 -0.00006 0.00003 0.00004 -0.00002 -0.00005 0.00006 -0.00007 0.00002 0.00003 0.00005 0.00001 -0.00002 -0.00005 0.00001 0.00006 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00025 0.00016 0.00010 -0.00007 -0.00004 0.00007 -0.00007 0.00001 0.00001 0.00001 -0.00005 0.00006 0.00000 -0.00006 0.00003 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00004 -0.00006 0.00005 -0.00003 -0.00002 -0.00004 -0.00004 0.00008 -0.00004 -0.00005 0.00008 0.00002 -0.00001 -0.00002 -0.00009 0.00008 0.00000 -0.00005 -0.00008 0.00014 -0.00008 0.00005 0.00000 0.00000 -0.00009 0.00011 0.00044 0.00060 -0.00004 -0.00010 0.00051 0.00039 -0.00002 -0.00025 -0.00091 -0.00090 -0.00098 -0.00109 -0.00108 -0.00117 -0.00012 -0.00005 0.00006 0.00013 0.00009 -0.00004 -0.00009 -0.00022 -0.00031 -0.00008 -0.00028 -0.00005 -0.00023 -0.00001 0.00025 0.00009 0.00018 0.00002 -0.00050 -0.00037 -0.00033 -0.00021 -0.00003 -0.00001 0.00010 0.00012 0.00030 0.00029 0.00018 0.00016 0.00029 0.00011 0.00006 -0.00012 -0.00173 -0.00166 -0.00188 -0.00180 -0.00173 -0.00195 -0.00080 -0.00079 -0.00096 -0.00105 -0.00103 -0.00120 -0.00021 0.00007 -0.00016 0.00013 -0.00003 -0.00002 -0.00029 0.00009 -0.00004 -0.00007 0.00011 0.00010 -0.00002 0.00002 0.00008 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00005 0.00001 0.00000 -0.00002 0.00021 0.00004 0.00001 0.00005 -0.00007 0.00048 0.00011 -0.00007 -0.00016 -0.00002 -0.00040 0.00006 -0.00014 0.00008 0.00016 -0.00015 -0.00001 0.00002 0.00011 -0.00013 -0.00017 0.00023 -0.00006 0.00006 -0.00011 0.00005 0.00000 -0.00002 0.00002 -0.00005 -0.00008 0.00014 -0.00007 -0.00008 0.00015 0.00002 -0.00006 0.00005 -0.00016 0.00003 0.00006 -0.00015 0.00007 0.00016 -0.00009 0.00002 0.00000 -0.00007 0.00003 0.00010 0.00162 0.00178 -0.00040 -0.00025 0.00135 0.00131 -0.00051 -0.00052 -0.00180 -0.00161 -0.00206 -0.00222 -0.00202 -0.00248 -0.00041 -0.00019 0.00000 0.00021 0.00041 0.00049 0.00000 0.00008 -0.00282 -0.00217 -0.00317 -0.00252 -0.00259 -0.00194 0.00027 0.00010 0.00005 -0.00011 -0.00038 -0.00036 -0.00023 -0.00020 -0.00010 0.00000 -0.00018 -0.00008 0.00024 0.00014 0.00019 0.00010 0.00080 0.00081 0.00013 0.00014 -0.00336 -0.00309 -0.00334 -0.00320 -0.00293 -0.00319 -0.00182 -0.00170 -0.00184 -0.00184 -0.00171 -0.00185 2.69733 2.69839 2.69549 2.69990 2.34632 2.34580 2.89070 2.67792 2.67825 2.86867 2.09510 2.09466 2.65322 2.06934 2.66934 2.66805 2.07111 2.65561 2.06785 2.56357 2.07993 2.85536 2.85536 2.07048 2.07409 2.08621 2.07722 2.08511 2.08625 2.07722 2.08513 2.06979 2.06996 2.10394 2.10913 2.06994 1.98909 1.89326 1.91234 1.90747 1.90024 1.85687 2.10138 2.10324 2.07856 2.07909 2.09929 2.10359 2.11175 2.08805 2.08338 2.10790 2.08375 2.08986 2.08969 2.11767 2.07581 2.17928 2.01858 2.08531 2.15209 1.89990 2.23110 2.15244 1.89938 2.23126 2.12241 2.12218 2.03859 1.91664 1.91623 1.92398 1.91473 1.86801 1.92374 1.91727 1.91618 1.92386 1.91442 1.86799 1.92360 -1.85119 1.34314 0.03428 -3.12116 1.29907 -1.90472 0.04867 -3.10755 0.74938 2.87840 -1.38446 -2.41248 -0.28345 1.73686 3.11308 -0.03308 -0.00870 3.12833 -3.10608 0.03258 0.01564 -3.12889 -2.16865 0.97738 1.99336 -1.14380 -0.02818 3.11786 -3.09580 -0.00708 0.05029 3.13901 -0.09970 3.10430 3.09538 0.01620 -0.00671 3.13942 3.13780 0.00075 -3.08932 0.04783 -0.00927 3.12788 -3.12381 0.01342 0.01319 -3.13277 -1.08363 3.09290 0.97034 2.04331 -0.06335 -2.18590 -1.08098 3.09555 0.97328 2.04514 -0.06151 -2.18379 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000017 0.008325 0.001999 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.464681e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 9 9 10 11 12 12 13 14 15 15 16 16 16 17 17 17 8 13 10 14 13 14 6 7 9 12 18 19 8 20 10 11 21 11 22 15 23 16 17 24 25 26 27 28 29 30 31 1.4275 1.4279 1.4265 1.4287 1.2416 1.2414 1.5298 1.417 1.4173 1.5181 1.1086 1.1084 1.404 1.095 1.4125 1.4119 1.096 1.4053 1.0943 1.3566 1.1006 1.511 1.511 1.0957 1.0976 1.104 1.0992 1.1034 1.104 1.0992 1.1034 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 8 10 6 6 7 5 5 5 12 12 18 5 5 8 1 1 7 5 5 11 2 2 8 9 9 10 6 6 15 1 1 3 2 2 4 12 12 24 13 13 13 26 26 27 14 14 14 29 29 30 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 7 9 9 12 18 19 18 19 19 8 20 20 7 10 10 11 21 21 8 11 11 10 22 22 15 23 23 3 16 16 4 17 17 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 118.5782 118.5977 120.5463 120.8414 118.6028 113.9385 108.4697 109.5732 109.2992 108.8768 106.4136 120.3963 120.515 119.0881 119.114 120.2893 120.5273 120.9933 119.6302 119.3763 120.7839 119.3773 119.7434 119.7272 121.34 118.9323 124.8635 115.6575 119.4787 123.3087 108.8608 127.8248 123.3294 108.8311 127.8334 121.6039 121.5958 116.7998 109.8248 109.7904 110.2324 109.7144 107.0253 110.2128 109.8566 109.788 110.2289 109.6923 107.0263 110.2083 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 14 14 10 10 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 18 18 19 19 5 5 20 20 1 1 7 7 5 5 21 21 2 2 8 8 6 6 23 23 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 8 8 13 13 10 10 14 14 6 6 6 6 6 6 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 7 10 3 16 8 11 4 17 12 18 19 12 18 19 8 20 8 20 11 21 11 21 15 23 15 23 15 23 1 10 1 10 2 11 2 11 10 22 10 22 9 22 9 22 24 25 24 25 26 27 28 26 27 28 29 30 31 29 30 -106.1585 76.8539 1.9869 -178.815 74.3541 -109.2073 2.8178 -178.0195 43.0393 165.0125 -79.2057 -138.0979 -16.1246 99.6572 178.3895 -1.8844 -0.4985 179.2276 -177.9887 1.8389 0.8958 -179.2766 -124.0931 56.1242 114.3924 -65.3903 -1.466 178.7514 -177.3917 -0.4115 2.8782 179.8585 -5.6903 177.8839 177.365 0.9392 -0.379 179.8759 179.793 0.0479 -177.0188 2.7325 -0.5425 179.2087 -179.027 0.7226 0.748 -179.5025 -61.895 177.3867 55.788 117.2565 -3.4617 -125.0604 -61.8313 177.4593 55.8701 117.2829 -3.4265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,17,16,12,6,9,11,7,14,13,5,10,8,4,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s5;s2s8;s9s10;s6;s1s3;s2s4;s12;s13;s14;s6;s6;s7;s9;s11;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779112 0.000000 2.340872 3.617859 0.000000 3.614837 2.340764 5.420926 0.000000 3.655369 4.151933 4.308867 4.728692 0.000000 4.880913 5.643144 5.382272 6.069578 1.491216 0.000000 2.381175 3.663844 3.314453 4.312579 1.394994 2.499914 0.000000 1.362172 2.394149 2.687504 3.321036 2.416030 3.781660 1.394898 0.000000 4.151870 3.655290 4.731173 4.307261 1.394997 2.500105 2.416173 2.789739 0.000000 2.394291 1.362252 3.322880 2.687382 2.789720 4.280936 2.416069 1.394931 2.415809 0.000000 3.663898 2.381458 4.315261 3.314453 2.415913 3.781588 2.789842 2.416061 1.394589 1.394893 0.000000 5.578002 6.385441 5.454044 7.225471 2.500789 1.506735 3.332122 4.560540 3.332004 5.064134 4.560237 0.000000 1.404140 3.364432 1.223790 4.762665 4.390945 5.529931 3.160417 2.321150 4.896045 3.174871 4.401286 5.886353 0.000000 3.362552 1.404030 4.764088 1.223817 4.894778 6.345986 4.399777 3.173687 4.390095 2.321119 3.160639 7.309628 4.227599 0.000000 6.081571 7.313976 5.775348 8.194963 3.548714 2.515233 4.017444 5.288706 4.569392 6.021200 5.719020 1.337900 6.221723 8.264200 0.000000 2.379362 4.385633 2.410718 5.490685 5.768235 6.838629 4.450456 3.626771 6.331179 4.468380 5.781995 7.211360 1.499947 4.968012 7.398752 0.000000 4.384213 2.379279 5.492950 2.410820 6.330307 7.800491 5.780867 4.467499 5.767659 3.626783 4.450774 8.687822 4.968688 1.499978 9.620707 5.417865 0.000000 5.694068 6.101159 6.324157 6.299969 2.130129 1.097777 3.349223 4.506272 2.635973 4.766099 4.004505 2.125785 6.453107 6.685520 3.203977 7.782249 8.153148 0.000000 4.903786 6.100820 5.652200 6.282402 2.127350 1.098210 2.644066 4.008549 3.337420 4.762321 4.495985 2.155934 5.624621 6.677624 2.650976 6.782627 8.149400 1.742203 0.000000 2.614332 4.542304 3.492064 5.074984 2.158812 2.712612 1.087421 2.151818 3.403851 3.399364 3.877251 3.402442 3.242029 5.214589 3.733030 4.319735 6.548998 3.687225 2.466398 0.000000 5.238628 4.525299 5.700468 5.063315 2.162651 2.719885 3.406000 3.876473 1.086801 3.395628 2.146475 3.408551 5.951416 5.195425 4.737195 7.401627 6.522888 2.454878 3.677507 4.309179 0.000000 4.548785 2.626652 5.083182 3.502983 3.397943 4.648756 3.876410 3.403369 2.150062 2.158690 1.086586 5.360609 5.222878 3.255369 6.581923 6.558194 4.334111 4.698644 5.435184 4.963825 2.462490 0.000000 6.018582 6.415805 5.644596 7.453911 2.887890 2.226620 3.872404 4.911945 3.289135 5.157948 4.466363 1.087415 6.236820 7.429142 2.087724 7.638213 8.745223 2.549789 3.113552 4.161617 3.147699 5.102743 0.000000 6.827544 7.994593 6.185129 9.069224 4.437765 3.497677 4.894830 6.074892 5.326864 6.751628 6.427862 2.106271 6.786249 9.041711 1.084482 7.941310 10.343847 4.102806 3.730966 4.631462 5.420573 7.227224 2.405520 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6.641894 8.115203 6.259652 4.981772 5.888983 3.922431 4.507622 8.910993 5.533007 2.133278 9.911055 6.104210 1.092721 8.408160 8.591590 7.120689 6.526707 4.152543 8.834954 10.570879 10.212133 6.886415 6.698250 5.452662 0.000000 5.081351 3.319197 6.440902 2.551168 7.002875 8.432827 6.465035 5.208142 6.450587 4.438073 5.190556 9.436041 5.798400 2.129559 10.381970 6.119556 1.093709 8.716441 8.709069 7.193722 7.165452 5.043692 9.545319 11.161902 10.513269 6.694922 6.884519 5.328001 1.776120 0.000000 4.146064 2.646025 5.076516 3.101888 6.649759 8.124639 5.909456 4.528908 6.253364 3.924096 4.969632 8.921541 4.497598 2.132900 9.742740 4.708251 1.092747 8.604291 8.419642 6.562301 7.102713 5.000082 9.019484 10.425902 9.890157 5.451631 5.329454 3.893045 1.797558 1.776356 0.000000 0.6755401 0.3099310 0.2346077 -10.03950 -9.96953 -9.96785 -9.91819 -9.91311 -9.91018 -9.90842 -9.90838 -9.90833 -9.90531 -9.90261 -9.88865 -1.05233 -1.04000 -0.97068 -0.96494 -0.80075 -0.74203 -0.71620 -0.71001 -0.68288 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20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13228 0.85935 0.94454 0.89732 1.23819 1.03322 1.19822 0.40892 0.17420 0.37517 1.13228 0.85934 0.94472 0.89681 1.02049 1.25128 1.19736 0.15261 0.42975 0.37174 1.13252 0.85914 0.97932 0.84521 1.06277 1.26979 1.05424 0.32967 0.41385 0.24037 1.13252 0.85914 0.97914 0.84455 1.30774 1.02505 1.05458 0.40274 0.33470 0.24869 1.17436 0.81394 0.76042 0.35549 0.90565 0.88645 0.81533 -0.15730 -0.19951 0.05372 1.17417 0.81414 0.72411 0.72326 0.87824 0.93730 0.90710 0.09400 0.24745 0.16023 1.17431 0.81393 0.74982 0.55696 0.90655 0.90557 0.83675 0.14640 0.18744 0.24693 1.17428 0.81386 0.76993 0.28144 0.91110 0.81991 0.86481 -0.05064 0.00769 0.11820 1.17434 0.81402 0.75088 0.55239 0.91745 0.90022 0.82104 0.13510 0.16556 0.19070 1.17426 0.81390 0.76804 0.29922 0.77871 0.94372 0.87761 -0.03961 0.00250 0.13473 1.17434 0.81399 0.75304 0.52985 0.92488 0.88789 0.82641 0.04765 0.14416 0.22019 1.17448 0.81412 0.76455 0.42556 0.81551 0.86264 0.90218 0.12041 0.07454 0.07482 1.17465 0.81401 0.81281 0.22101 0.79626 0.82976 0.81824 0.11738 0.09305 0.08866 1.17465 0.81401 0.81290 0.22069 0.89202 0.74260 0.80940 0.07846 0.13163 0.09162 1.17443 0.81427 0.75693 0.56451 0.83929 0.86485 0.92421 0.22245 0.16933 0.25294 1.17413 0.81430 0.72884 0.70544 0.91818 0.89891 0.94722 0.18984 0.16842 0.20987 1.17413 0.81430 0.72885 0.70541 0.86705 0.94749 0.94968 0.14336 0.21333 0.21133 0.51447 0.26508 0.51538 0.27074 0.51539 0.22903 0.51968 0.23604 0.51592 0.23849 0.52032 0.24624 0.51754 0.25983 0.51844 0.26124 0.50727 0.24323 0.50777 0.24198 0.50726 0.24517 0.50721 0.24339 0.50778 0.24235 0.50726 0.24509 0.7242 -0.3290 -0.0447 0.7966 -83.8155 -91.7388 -104.6712 -5.6247 5.3213 12.9457 9.5930 1.6697 -11.2627 -5.6247 5.3213 12.9457 72.4536 -12.0156 0.4876 10.4286 -4.7675 16.9579 -15.1799 5.0858 0.7460 7.8422 -4005.8665 -1607.9654 -385.6539 105.0389 -27.3343 -78.4189 60.3482 1.0061 2.1351 -921.2827 -746.8921 -365.2707 31.0071 20.3787 1.6907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,17,16,12,6,9,11,7,14,13,5,10,8,4,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s5;s2s8;s9s10;s6;s1s3;s2s4;s12;s13;s14;s6;s6;s7;s9;s11;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865156 0.000000 2.351109 3.317336 0.000000 3.256330 2.351782 4.853137 0.000000 3.744612 4.264121 4.696330 5.014400 0.000000 4.999160 5.793864 5.915525 6.400000 1.529845 0.000000 2.441166 3.752462 3.663559 4.378239 1.417049 2.559692 0.000000 1.427473 2.468292 2.801186 3.261610 2.448002 3.851147 1.404033 0.000000 4.233000 3.736470 4.977068 4.719770 1.417291 2.563647 2.437150 2.806185 0.000000 2.463084 1.426474 3.286105 2.802350 2.838531 4.368006 2.445655 1.412508 2.436364 0.000000 3.744465 2.444676 4.387394 3.702503 2.462282 3.865781 2.822967 2.437131 1.411854 1.405295 0.000000 5.275646 6.568315 5.886290 7.319222 2.555312 1.518069 3.025435 4.385562 3.764292 5.187816 4.936357 0.000000 1.427889 3.245463 1.241633 4.169154 4.678749 5.907708 3.426005 2.454912 5.099062 3.214537 4.508169 5.949809 0.000000 3.208298 1.428654 4.198160 1.241354 5.133968 6.625772 4.505277 3.201898 4.689832 2.454959 3.452821 7.469708 3.754141 0.000000 5.909644 7.587854 6.692999 8.081183 3.664956 2.549365 3.870643 5.246697 4.968063 6.227657 6.111662 1.356588 6.605598 8.359235 0.000000 2.390997 4.330165 2.475024 4.713323 5.994556 7.143907 4.647224 3.735734 6.498270 4.522740 5.882562 7.092624 1.510984 4.427204 7.549786 0.000000 4.300825 2.391178 4.757881 2.474883 6.531335 8.046239 5.879732 4.514303 6.003520 3.734928 4.669585 8.833191 4.438414 1.510998 9.747966 4.844775 0.000000 5.858861 6.234704 6.576979 6.998111 2.155013 1.108625 3.441045 4.595387 2.632084 4.838997 4.038266 2.155466 6.708616 7.150233 3.220402 8.028258 8.530212 0.000000 5.320087 6.244234 6.593182 6.450647 2.169126 1.108396 2.995691 4.269354 3.146894 4.836625 4.385993 2.149849 6.398211 6.875448 2.653055 7.511864 8.355195 1.775397 0.000000 2.647449 4.625886 3.910467 5.046075 2.186997 2.776164 1.095038 2.159933 3.437537 3.430414 3.917815 2.766633 3.540312 5.262598 3.274891 4.541252 6.603726 3.814890 3.070006 0.000000 5.328965 4.612750 5.967810 5.576961 2.178487 2.767300 3.432523 3.902128 1.095978 3.425698 2.170851 4.062395 6.168915 5.553037 5.282359 7.584778 6.811237 2.385465 3.314326 4.349082 0.000000 4.619043 2.650357 5.065176 3.973088 3.459624 4.752267 3.917084 3.422807 2.190390 2.158726 1.094255 5.885835 5.272334 3.583977 7.100451 6.614071 4.579667 4.738712 5.255555 5.011806 2.518701 0.000000 5.325222 6.503898 5.477145 7.581371 2.869341 2.227744 3.256087 4.458371 3.908518 5.197007 4.968150 1.100634 5.754206 7.553941 2.126321 6.960837 8.818491 2.605569 3.114880 3.085641 4.215419 5.873565 0.000000 6.434025 8.286528 6.979356 8.879874 4.561588 3.546601 4.611960 5.921217 5.865364 6.977163 6.952455 2.144437 6.950349 9.097143 1.095653 7.802706 10.431369 4.143387 3.746146 3.896862 6.202978 7.950728 2.472537 0.000000 6.201569 7.918665 7.313396 8.105227 3.983936 2.816616 4.196663 5.568723 5.275535 6.551951 6.429775 2.145962 7.067218 8.539446 1.097562 7.925195 9.981948 3.517940 2.459258 3.584576 5.562704 7.412985 3.114542 1.868019 0.000000 2.662805 5.104407 3.158956 5.235622 6.069275 7.045200 4.662367 4.024227 6.785779 5.058027 6.366150 6.854739 2.152495 5.167790 7.119583 1.103960 5.748031 8.013387 7.320261 4.305508 7.872986 7.205841 6.806453 7.300765 7.431849 0.000000 3.344489 4.926242 2.645827 5.573056 6.789687 7.931374 5.487361 4.578991 7.243604 5.252930 6.584093 7.777539 2.148495 5.113208 8.254834 1.099211 5.281827 8.771658 8.389634 5.385892 8.307523 7.248895 7.516005 8.409735 8.721938 1.801579 0.000000 2.620436 4.171568 3.200645 4.120431 6.363652 7.594843 5.046513 3.981724 6.742948 4.584340 5.987258 7.724034 2.157258 3.918221 8.195488 1.103418 4.204082 8.473688 7.865312 5.049416 7.829245 6.630065 7.692455 8.547035 8.465323 1.774705 1.806633 0.000000 5.084935 2.662699 5.305174 3.159330 6.826428 8.343049 6.371279 5.056163 6.086990 4.027094 4.688095 9.212080 5.196586 2.152932 10.225615 5.764292 1.103987 8.695270 8.708030 7.204754 6.764351 4.345938 9.149182 10.939177 10.495412 6.704710 6.130052 5.216940 0.000000 4.882650 3.344876 5.599826 2.645769 7.277900 8.761014 6.576677 5.238234 6.806106 4.578483 5.517332 9.576794 5.105512 2.148481 10.411761 5.257357 1.099217 9.291823 8.960336 7.230964 7.611900 5.438264 9.644963 11.112759 10.557755 6.085054 5.724506 4.431917 1.801362 0.000000 4.155399 2.620901 4.166232 3.200227 6.765396 8.282422 5.981920 4.579485 6.355150 3.977139 5.053933 8.902127 3.939031 2.157225 9.802284 4.222668 1.103414 8.809607 8.682231 6.618790 7.224415 5.065530 8.781158 10.388691 10.125346 5.225211 4.473558 3.653391 1.774736 1.806585 0.000000 0.7170692 0.2867813 0.2303919 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 8515 NPrTT= 43764 LenC2= 7612 LenP2D= 24817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.72D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.208760388571 -803.050787422802 0.157972965770 -803.471841987852 -0.421054565050 -803.520097775034 -0.048255787182 -803.617607997323 -0.097510222289 -803.628568038647 -0.010960041324 -803.629004679030 -0.000436640383 -803.629041932305 -0.000037253275 -803.629047084553 -0.000005152248 -803.629073391547 -0.000026306994 -803.629072958582 0.000000432965 -803.629073643770 -0.000000685189 -803.629073664278 -0.000000020507 -803.629073694978 -0.000000030700 -803.629073696261 -0.000000001283 -803.629073696342 -0.000000000081 -803.629073696366 -0.000000000024 -803.629073696 17 8.009441738239e+02 -4.240452717249e+03 1.454472504137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.84906136e-01 -1.29427057e-01 -1.75888273e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021112103 -0.024386448 -0.011656653 0.033456243 -0.004591985 0.009883850 -0.018084432 0.009005243 0.023413352 -0.018475992 0.011305859 -0.022613566 -0.005371840 0.001795200 -0.003320916 -0.012239880 0.003800275 -0.007572590 0.001681125 -0.003017154 -0.001405494 -0.026113717 0.029137988 0.003080416 0.003647596 0.006083638 0.006750315 -0.037077659 0.005939313 -0.000200820 -0.000581969 0.006102598 0.004287881 0.004013392 0.006817160 -0.001741948 0.020891304 -0.025557687 -0.012459656 0.033170452 -0.004749281 0.011346088 -0.007611880 -0.008993788 0.000097847 -0.000436689 -0.003114128 0.002580936 0.002336569 0.002187634 -0.002687065 -0.000934943 0.007574558 0.000715091 -0.003381110 -0.005162891 -0.002960991 -0.001238140 -0.004583740 -0.002602631 -0.004329630 0.004292698 0.000670645 0.005499632 0.002676367 0.002768571 0.002998581 0.004499010 0.007415818 -0.005293870 -0.004972267 0.003726138 -0.001313986 -0.004573086 -0.007059095 0.001825361 -0.000829407 -0.008377309 -0.000575487 -0.002632177 0.003191453 0.006127843 0.001295522 -0.005643760 0.002064221 -0.001347134 0.008179828 0.001773528 0.001964524 -0.003210548 0.002463274 -0.005966412 0.005404811 0.037077659 0.010989745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -803.648277757664 -803.648344678709 -0.000066921046 -803.648344227773 0.000000450936 -803.648345032378 -0.000000804605 -803.648345222347 -0.000000189969 -803.648345247037 -0.000000024690 -803.648345248290 -0.000000001253 -803.648345248391 -0.000000000101 -803.648345248405 -0.000000000014 -803.648345248416 -0.000000000011 -803.648345248 10 7.998297104852e+02 -4.209638221954e+03 1.439878992589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816342 -18.815820 -18.771773 -18.771529 -10.041336 -10.041256 -9.976472 -9.975621 -9.927442 -9.920299 -9.916040 -9.915621 -9.915404 -9.915292 -9.912890 -9.912344 -9.898012 -1.023339 -1.013122 -0.951167 -0.944708 -0.794862 -0.736528 -0.710775 -0.705606 -0.680435 -0.674085 -0.625145 -0.587505 -0.568131 -0.547409 -0.508148 -0.496038 -0.457983 -0.448591 -0.446019 -0.432854 -0.422517 -0.419269 -0.416072 -0.407431 -0.401047 -0.396735 -0.388220 -0.371145 -0.369392 -0.364844 -0.358275 -0.344870 -0.344019 -0.338087 -0.328262 -0.320961 -0.311147 -0.303835 -0.280829 -0.266729 -0.244775 -0.238535 -0.235363 -0.228109 -0.217493 -0.057523 -0.057351 -0.047067 -0.043866 -0.026788 0.039004 0.075409 0.084050 0.085888 0.104451 0.107415 0.115926 0.121832 0.124237 0.129006 0.132720 0.135821 0.141904 0.152062 0.157280 0.162928 0.163233 0.164301 0.169749 0.170605 0.190089 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41.547035 29.115141 29.115092 29.116704 29.116725 15.958427 15.958447 15.955267 15.955531 15.955898 15.954196 15.954769 15.954848 15.953021 15.954848 15.957122 15.956244 15.956969 2.454080 2.549448 2.787309 2.847399 1.569759 1.548756 1.623127 1.574254 1.620925 1.627243 1.603242 1.753912 1.638116 1.678974 1.457108 1.543228 1.315147 1.618674 1.573095 1.290147 1.774372 1.573863 1.251314 1.808787 1.338465 1.246785 1.100795 1.301607 1.313624 1.644112 1.356404 1.839257 1.589781 1.547648 1.647258 1.515566 1.542267 1.455181 2.277619 2.384753 1.965829 2.215109 1.508664 1.555370 1.597233 2.086377 2.050188 1.680481 1.744776 1.409557 2.332628 1.733585 2.049604 1.314775 1.164983 1.191624 1.328966 1.096095 1.862410 1.053230 1.190145 1.252626 1.417480 1.428169 1.358963 1.229056 1.159247 1.428421 1.121329 1.487913 2.162224 2.095489 1.547037 1.141333 1.048822 1.263457 1.221161 1.261469 1.337479 1.459762 1.676519 1.334177 1.464008 1.270230 1.163953 1.555738 1.465893 1.769476 1.876727 1.449223 1.627319 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O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.261394 -0.256375 -0.186881 -0.188856 0.591459 -0.660016 -0.524671 0.289424 -0.421696 0.246913 -0.322397 -0.028808 0.234176 0.232009 -0.583211 -0.755152 -0.754931 0.220456 0.213874 0.255577 0.244280 0.245595 0.233432 0.222628 0.220325 0.249502 0.250251 0.247570 0.249401 0.249864 0.247654 0.00000 -10.04126 -9.97647 -9.97562 -9.92744 -9.92030 -9.91604 -9.91562 -9.91540 -9.91529 -9.91289 -9.91234 -9.89801 -1.02334 -1.01312 -0.95117 -0.94471 -0.79486 -0.73653 -0.71078 -0.70561 -0.68044 -0.67408 -0.62515 -0.58751 -0.56813 -0.54741 -0.50815 -0.49604 -0.45798 -0.44859 -0.44602 -0.43285 -0.42252 -0.41927 -0.41607 -0.40743 -0.40105 -0.39673 -0.38822 -0.37114 -0.36939 -0.36484 -0.35827 -0.34487 -0.34402 -0.33809 -0.32826 -0.32096 -0.31115 -0.30384 -0.28083 -0.26673 -0.24477 -0.23853 -0.23536 -0.22811 -0.21749 -0.05752 -0.05735 -0.04707 -0.04387 -0.02679 0.03900 0.07541 0.08405 0.08589 0.10445 0.10741 0.11593 0.12183 0.12424 0.12901 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81634 -18.81582 -18.77177 -18.77153 -10.04134 -10.04126 -9.97647 -9.97562 -9.92744 -9.92030 -9.91604 -9.91562 -9.91540 -9.91529 -9.91289 -9.91234 -9.89801 -1.02334 -1.01312 -0.95117 -0.94471 -0.79486 -0.73653 -0.71078 -0.70561 -0.68044 -0.67408 -0.62515 -0.58751 -0.56813 -0.54741 -0.50815 -0.49604 -0.45798 -0.44859 -0.44602 -0.43285 -0.42252 -0.41927 -0.41607 -0.40743 -0.40105 -0.39673 -0.38822 -0.37114 -0.36939 -0.36484 -0.35827 -0.34487 -0.34402 -0.33809 -0.32826 -0.32096 -0.31115 -0.30384 -0.28083 -0.26673 -0.24477 -0.23853 -0.23536 -0.22811 -0.21749 -0.05752 -0.05735 -0.04707 -0.04387 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13237 0.85930 0.94670 0.91292 1.20493 1.04992 1.17351 0.39866 0.24806 0.36823 1.13237 0.85930 0.94683 0.91128 0.98939 1.27626 1.16274 0.18417 0.47593 0.35039 1.13255 0.85912 0.98073 0.85252 1.08237 1.22616 1.06335 0.37803 0.40468 0.21758 1.13255 0.85912 0.98077 0.85299 1.29493 1.00246 1.07441 0.40192 0.36496 0.23141 1.17442 0.81401 0.75738 0.39863 0.89537 0.89467 0.78343 -0.12600 -0.26255 0.11918 1.17423 0.81416 0.72382 0.70556 0.86217 0.89970 0.93043 0.11112 0.17777 0.22803 1.17433 0.81394 0.74842 0.58889 0.90483 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0.24785 0.50245 0.24473 0.50210 0.24365 0.50524 0.24767 0.50245 0.24451 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.294595 -0.288661 -0.197087 -0.195531 0.551469 -0.626992 -0.507825 0.314073 -0.459650 0.266756 -0.331132 -0.025944 0.243909 0.244056 -0.585916 -0.743490 -0.743801 0.217784 0.229095 0.265365 0.237028 0.248611 0.235430 0.217797 0.220203 0.254947 0.246884 0.252818 0.254258 0.247096 0.253043 0.00000 8.05729775e-02 -4.93343027e-02 -1.61766749e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2048 -0.1254 -0.0411 0.2436 -80.9567 -86.9745 -110.5676 -3.7798 3.8692 8.9552 11.8763 5.8584 -17.7347 -3.7798 3.8692 8.9552 75.7863 -9.6159 -11.0450 10.1708 -6.4595 0.8084 -23.5960 6.7270 -0.6895 10.6380 -4237.3069 -1431.3065 -458.0381 174.4481 19.5882 34.5659 56.2481 -17.3262 23.7104 -912.9081 -819.0198 -360.6714 19.8090 -17.2310 27.7582 0 -803.6483452 5.144E-9 2.906E-5 8.8297132,4.3556005,-13.1853137,-2.8101934,2.8766658,6.657937 C01 [X(C13H14O4)] 0.080573 -0.0493343 -0.0161767 @ -0.000055045 0.000095575 0.000065647 -0.000067260 -0.000030569 -0.000024456 -0.000014989 0.000014811 0.000009585 -0.000025634 0.000003445 -0.000022227 -0.000073227 0.000008960 -0.000010332 0.000067963 -0.000058152 0.000038170 0.000013349 0.000015824 0.000006339 0.000065669 -0.000105234 -0.000051608 0.000006597 -0.000003476 0.000000229 0.000079662 0.000026905 0.000032907 -0.000027801 0.000003872 -0.000014999 -0.000005843 0.000010625 -0.000029625 0.000005013 -0.000048780 -0.000018670 0.000047840 0.000018661 0.000016868 -0.000009402 0.000005353 0.000018991 0.000032803 0.000014923 0.000001700 0.000001168 -0.000011631 -0.000010292 -0.000020334 0.000020561 -0.000006391 -0.000002482 0.000009772 -0.000015965 -0.000003614 -0.000006414 0.000001475 0.000003601 0.000007630 0.000004317 0.000004570 0.000003162 -0.000004656 0.000013603 -0.000008175 0.000007905 -0.000006782 0.000002929 0.000002021 0.000006751 -0.000001329 -0.000003777 -0.000010283 -0.000004696 0.000006486 0.000002233 0.000001343 0.000001607 -0.000016092 0.000001659 -0.000014796 -0.000003083 0.000005260 0.000001602 -0.000002268 -0.000000477 -0.000001227 -0.000006679 0.000007662 0.000013174 220.1366999999999 AuxInfo=1/0/N:15,17,16,12,6,9,11,7,14,13,5,10,8,4,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s5;s2s8;s9s10;s6;s1s3;s2s4;s12;s13;s14;s6;s6;s7;s9;s11;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000166872 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:15,17,16,12,6,9,11,7,14,13,5,10,8,4,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s5;s2s8;s9s10;s6;s1s3;s2s4;s12;s13;s14;s6;s6;s7;s9;s11;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23779.inp" -scrdir="/scratch/" chk=000166872-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000166872 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000134 0.000036 0.147380 0.031177 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.329769e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1166.2811511174 198 464 198 62 62 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,17,16,12,6,9,11,7,14,13,5,10,8,4,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s5;s2s8;s9s10;s6;s1s3;s2s4;s12;s13;s14;s6;s6;s7;s9;s11;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865156 0.000000 2.351109 3.317336 0.000000 3.256330 2.351782 4.853137 0.000000 3.744612 4.264121 4.696330 5.014400 0.000000 4.999160 5.793864 5.915526 6.400000 1.529845 0.000000 2.441166 3.752462 3.663560 4.378239 1.417049 2.559691 0.000000 1.427472 2.468292 2.801187 3.261609 2.448002 3.851148 1.404034 0.000000 4.233000 3.736469 4.977069 4.719770 1.417291 2.563647 2.437150 2.806186 0.000000 2.463083 1.426473 3.286105 2.802350 2.838532 4.368006 2.445655 1.412508 2.436365 0.000000 3.744465 2.444676 4.387395 3.702503 2.462282 3.865781 2.822967 2.437131 1.411854 1.405296 0.000000 5.275646 6.568315 5.886291 7.319223 2.555312 1.518070 3.025435 4.385562 3.764292 5.187817 4.936357 0.000000 1.427889 3.245463 1.241633 4.169154 4.678749 5.907708 3.426006 2.454911 5.099062 3.214536 4.508169 5.949810 0.000000 3.208299 1.428654 4.198161 1.241354 5.133969 6.625773 4.505278 3.201899 4.689832 2.454959 3.452821 7.469709 3.754141 0.000000 5.909643 7.587854 6.693000 8.081183 3.664956 2.549364 3.870642 5.246697 4.968063 6.227657 6.111662 1.356587 6.605598 8.359235 0.000000 2.390997 4.330165 2.475024 4.713323 5.994556 7.143907 4.647225 3.735734 6.498270 4.522740 5.882562 7.092625 1.510985 4.427205 7.549786 0.000000 4.300826 2.391178 4.757880 2.474883 6.531335 8.046239 5.879732 4.514303 6.003520 3.734927 4.669585 8.833191 4.438413 1.510998 9.747966 4.844776 0.000000 5.858860 6.234704 6.576980 6.998110 2.155013 1.108625 3.441044 4.595388 2.632084 4.838998 4.038266 2.155466 6.708616 7.150233 3.220402 8.028258 8.530212 0.000000 5.320086 6.244234 6.593182 6.450647 2.169126 1.108396 2.995691 4.269354 3.146894 4.836625 4.385993 2.149850 6.398211 6.875449 2.653055 7.511864 8.355195 1.775397 0.000000 2.647449 4.625885 3.910468 5.046074 2.186997 2.776164 1.095038 2.159932 3.437537 3.430414 3.917815 2.766633 3.540312 5.262599 3.274891 4.541252 6.603726 3.814890 3.070006 0.000000 5.328965 4.612750 5.967810 5.576961 2.178487 2.767300 3.432523 3.902129 1.095978 3.425699 2.170851 4.062396 6.168915 5.553037 5.282359 7.584778 6.811236 2.385465 3.314327 4.349082 0.000000 4.619043 2.650357 5.065176 3.973088 3.459625 4.752267 3.917084 3.422807 2.190390 2.158727 1.094255 5.885836 5.272334 3.583978 7.100451 6.614072 4.579667 4.738712 5.255555 5.011806 2.518701 0.000000 5.325222 6.503898 5.477146 7.581371 2.869342 2.227744 3.256087 4.458371 3.908518 5.197007 4.968150 1.100634 5.754206 7.553942 2.126321 6.960837 8.818491 2.605570 3.114880 3.085641 4.215419 5.873565 0.000000 6.434024 8.286527 6.979357 8.879873 4.561587 3.546601 4.611959 5.921217 5.865364 6.977163 6.952455 2.144437 6.950349 9.097143 1.095653 7.802706 10.431369 4.143387 3.746145 3.896862 6.202978 7.950728 2.472537 0.000000 6.201568 7.918664 7.313397 8.105226 3.983936 2.816616 4.196662 5.568723 5.275535 6.551951 6.429775 2.145962 7.067218 8.539446 1.097562 7.925194 9.981947 3.517940 2.459258 3.584576 5.562704 7.412985 3.114543 1.868019 0.000000 2.662805 5.104407 3.158956 5.235622 6.069275 7.045200 4.662367 4.024227 6.785779 5.058026 6.366151 6.854739 2.152496 5.167790 7.119582 1.103959 5.748031 8.013387 7.320260 4.305508 7.872986 7.205841 6.806453 7.300764 7.431849 0.000000 3.344489 4.926242 2.645827 5.573056 6.789687 7.931374 5.487362 4.578991 7.243604 5.252929 6.584093 7.777539 2.148495 5.113209 8.254834 1.099211 5.281827 8.771658 8.389633 5.385892 8.307523 7.248895 7.516005 8.409735 8.721938 1.801580 0.000000 2.620437 4.171568 3.200645 4.120431 6.363653 7.594843 5.046513 3.981724 6.742949 4.584340 5.987258 7.724034 2.157258 3.918221 8.195488 1.103417 4.204082 8.473688 7.865312 5.049416 7.829245 6.630065 7.692455 8.547035 8.465323 1.774705 1.806632 0.000000 5.084935 2.662699 5.305173 3.159331 6.826429 8.343049 6.371279 5.056163 6.086990 4.027094 4.688095 9.212081 5.196585 2.152932 10.225615 5.764293 1.103987 8.695270 8.708030 7.204754 6.764351 4.345938 9.149182 10.939177 10.495412 6.704710 6.130052 5.216940 0.000000 4.882650 3.344876 5.599825 2.645769 7.277900 8.761014 6.576677 5.238234 6.806106 4.578482 5.517332 9.576794 5.105511 2.148480 10.411760 5.257357 1.099217 9.291822 8.960336 7.230964 7.611900 5.438265 9.644963 11.112758 10.557755 6.085053 5.724506 4.431917 1.801362 0.000000 4.155400 2.620901 4.166232 3.200227 6.765396 8.282422 5.981920 4.579485 6.355150 3.977139 5.053933 8.902127 3.939030 2.157225 9.802284 4.222669 1.103414 8.809607 8.682231 6.618790 7.224415 5.065530 8.781158 10.388691 10.125345 5.225211 4.473558 3.653392 1.774735 1.806585 0.000000 C13H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:15,17,16,12,6,9,11,7,14,13,5,10,8,4,3,2,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.1/rA:31OOO1O1C3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s5;s1s7;s5;s2s8;s9s10;s6;s1s3;s2s4;s12;s13;s14;s6;s6;s7;s9;s11;s12;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7170691 0.2867813 0.2303919 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= 8515 NPrTT= 43764 LenC2= 7612 LenP2D= 24817. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.72D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.248863961426 -803.063199173314 0.185664788112 -803.482217699995 -0.419018526681 -803.487641833109 -0.005424133114 -803.586633184389 -0.098991351280 -803.647611677764 -0.060978493375 -803.648210151333 -0.000598473569 -803.648279562739 -0.000069411406 -803.648293101448 -0.000013538709 -803.648295950490 -0.000002849042 -803.648354456716 -0.000058506226 -803.648354359614 0.000000097102 -803.648354694075 -0.000000334461 -803.648354787004 -0.000000092929 -803.648354818695 -0.000000031690 -803.648354819826 -0.000000001131 -803.648354819962 -0.000000000137 -803.648354819972 -0.000000000010 -803.648354819972 0.000000000000 -803.648354820 19 7.998296126326e+02 -4.209637979604e+03 1.439878861034e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023988. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 8.78D-15 1.04D-09 XBig12= 2.77D+02 7.74D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.31D+02 1.75D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 4.32D-01 8.64D-02. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 2.61D-04 1.45D-03. 64 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 3.07D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 3.67D-12 1.30D-07. 3 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.10D-15 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 445 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.449 -1.147 148.603 -9.332 13.702 113.945 299.184 -3.646 258.146 -26.779 40.205 246.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1833.300S 2017-09-10T00:20:56.000+02:00 -18.81635 -18.81581 -18.77178 -18.77153 -10.04134 -10.04126 -9.97647 -9.97562 -9.92744 -9.92030 -9.91604 -9.91562 -9.91540 -9.91530 -9.91289 -9.91234 -9.89801 -1.02334 -1.01312 -0.95117 -0.94471 -0.79486 -0.73653 -0.71078 -0.70561 -0.68044 -0.67409 -0.62515 -0.58751 -0.56813 -0.54741 -0.50815 -0.49604 -0.45798 -0.44859 -0.44602 -0.43285 -0.42252 -0.41927 -0.41607 -0.40743 -0.40105 -0.39673 -0.38822 -0.37115 -0.36940 -0.36484 -0.35827 -0.34487 -0.34402 -0.33809 -0.32826 -0.32096 -0.31115 -0.30383 -0.28083 -0.26673 -0.24478 -0.23854 -0.23537 -0.22811 -0.21749 -0.05752 -0.05735 -0.04707 -0.04387 -0.02679 0.03900 0.07541 0.08405 0.08588 0.10446 0.10741 0.11592 0.12184 0.12424 0.12900 0.13272 0.13582 0.14190 0.15206 0.15728 0.16292 0.16324 0.16430 0.16975 0.17061 0.19010 0.19812 0.20773 0.21752 0.22365 0.22705 0.23362 0.23965 0.25354 0.26108 0.26741 0.27255 0.27951 0.28006 0.29208 0.29471 0.30393 0.31297 0.31955 0.32437 0.33642 0.34477 0.35508 0.35878 0.36195 0.37086 0.37972 0.39004 0.39364 0.39754 0.41136 0.41367 0.42989 0.43979 0.44822 0.46400 0.47428 0.49583 0.49979 0.50850 0.52356 0.53918 0.55079 0.56689 0.57480 0.60056 0.61344 0.62599 0.63219 0.63969 0.65684 0.67180 0.70173 0.71069 0.72016 0.73470 0.77920 0.80016 0.82926 0.84181 0.84765 0.87247 0.88047 0.88928 0.89841 0.91235 0.91951 0.93194 0.96631 0.96808 0.99090 1.01960 1.02103 1.03732 1.04037 1.05887 1.06660 1.07356 1.08566 1.10528 1.11716 1.13069 1.18501 1.20426 1.27889 1.28437 1.29623 1.34864 1.37241 1.43759 1.64522 1.65807 1.73015 1.78051 22.29360 22.35993 22.36087 22.42951 22.52981 22.57427 22.60056 22.60382 22.62231 22.65355 22.68492 22.70262 22.77690 41.51152 41.52085 41.53493 41.54704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.294590 -0.288698 -0.197070 -0.195547 0.551428 -0.626895 -0.507789 0.314011 -0.459667 0.266848 -0.331198 -0.026037 0.243894 0.244107 -0.585888 -0.743473 -0.743802 0.217773 0.229082 0.265381 0.237031 0.248619 0.235444 0.217800 0.220200 0.254950 0.246889 0.252796 0.254264 0.247096 0.253043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O C C C C C C C C C C C C C -0.294590 -0.288698 -0.197070 -0.195547 0.551428 -0.180040 -0.242408 0.314011 -0.222636 0.266848 -0.082579 0.209407 0.243894 0.244107 -0.147887 0.011162 0.010601 0.00000 8.34065850e-02 4.40902375e-02 1.80520807e-02 1.98448534e+02 -1.14739008e+00 1.48603086e+02 -9.33180652e+00 1.37023655e+01 1.13945184e+02 -7.4881 0.0005 0.0006 0.0007 2.2757 5.3480 11.9889 28.6618 30.7156 1 2 3 4 5 6 7 8 9 10 11 12 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