Gaussian 09 GINC-KIMIK2024 CBGUSER 000213078 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,5,3,7,8,6,4,1,2/E:(1,2)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s2s4;s6;s6;s3;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16968.inp" -scrdir="/scratch/" chk=000213078.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000213078 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 7 27 8 28 4 5 11 12 7 8 13 6 14 15 9 10 16 17 18 19 20 21 22 23 24 25 26 1.4352 0.9764 1.434 0.9799 1.5394 1.5334 1.1118 1.1067 1.5396 1.5421 1.1177 1.5446 1.1079 1.1057 1.5341 1.535 1.119 1.1038 1.1066 1.1059 1.1053 1.095 1.0952 1.095 1.0951 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 4 5 5 11 3 3 3 7 7 8 3 3 3 6 6 14 5 5 5 9 9 10 1 1 1 4 4 17 2 2 2 4 4 19 6 6 6 21 21 22 6 6 6 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 28 5 11 12 11 12 12 7 8 13 8 13 13 6 14 15 14 15 15 9 10 16 10 16 16 4 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 110.6772 109.8931 112.1043 108.8229 110.3679 109.7803 109.4978 106.086 109.7499 111.1345 109.2885 110.5528 108.459 107.5845 112.1052 109.4352 110.32 109.1781 109.7402 105.8633 111.4286 109.9837 108.4633 110.3109 108.3903 108.1728 111.1951 109.1284 102.6624 111.9091 112.2605 109.2664 111.973 102.6857 109.0472 111.576 110.9735 110.2817 111.4376 111.2122 111.6813 107.4492 107.4965 107.3398 111.4877 111.7697 111.1832 107.6033 107.2901 107.2734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 14 14 14 15 15 15 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 17 18 4 19 20 7 8 13 7 8 13 7 8 13 6 14 15 6 14 15 6 14 15 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 9 10 16 9 10 16 9 10 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -63.7653 60.1585 175.9994 70.0026 -170.1771 -53.2019 -157.8922 79.5126 -39.0713 80.4838 -42.1113 -160.6953 -35.5443 -158.1394 83.2767 -178.8426 -57.5568 58.5316 -57.769 63.5167 179.6051 58.316 179.6017 -64.3099 -177.6768 59.9945 -63.2978 -54.7376 -177.0663 59.6414 62.9923 -59.3365 177.3713 58.021 -56.4479 -179.8691 -64.1092 -178.5781 58.0007 177.6258 63.1569 -60.2643 -71.2284 166.1218 48.0036 167.338 44.6882 -73.4299 51.7255 -70.9243 170.9576 58.6807 178.5456 -61.5639 -178.8575 -58.9926 60.8979 -60.5947 59.2702 179.1607 -60.3095 60.1671 -179.9869 176.384 -63.1394 56.7066 57.9879 178.4645 -61.6895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 22842 LenC2= 4413 LenP2D= 15151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.18D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00247 0.00265 0.00293 0.00311 0.00323 0.00482 0.01107 0.01747 0.03307 0.03389 0.03456 0.03679 0.04627 0.04658 0.04731 0.04788 0.04832 0.04893 0.05007 0.05371 0.05391 0.05425 0.05503 0.05534 0.05611 0.06162 0.08390 0.08626 0.11580 0.12085 0.12270 0.12398 0.13422 0.14414 0.14925 0.15835 0.15969 0.16000 0.16001 0.16012 0.16024 0.16251 0.16640 0.17012 0.17381 0.18864 0.21872 0.23165 0.24199 0.26276 0.27830 0.28633 0.28923 0.28990 0.29384 0.30140 0.31650 0.31723 0.32408 0.32833 0.32879 0.32950 0.33014 0.33063 0.33218 0.33445 0.34155 0.34189 0.34209 0.34221 0.34236 0.34320 0.35984 0.36885 0.41345 0.50917 0.51374 RFO step: Lambda=-1.01736505D-07. 1 2 0.00093929 0.00000053 0.00000040 0.00000012 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 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.80166 1.87022 2.77259 1.88233 2.93392 2.92070 2.09666 2.09647 2.92458 2.94211 2.10314 2.93399 2.09755 2.10071 2.92523 2.92392 2.10027 2.09468 2.08283 2.08492 2.09882 2.08793 2.09000 2.09350 2.09061 2.09303 2.08991 1.91206 1.84730 1.98077 1.88565 1.90655 1.91972 1.90724 1.85997 1.90299 1.96235 1.89490 1.92085 1.90741 1.87446 2.00078 1.90594 1.90748 1.88924 1.90062 1.85413 1.95959 1.92660 1.87685 1.92777 1.88401 1.88636 1.98141 1.92688 1.80853 1.93243 1.91545 1.89368 1.96582 1.83921 1.92449 1.92565 1.92093 1.88464 1.95490 1.93407 1.93060 1.87740 1.88433 1.87977 1.94378 1.93173 1.94140 1.88143 1.88340 1.87952 -1.13655 1.04518 3.06986 1.20175 -2.98113 -0.95154 -2.79243 1.35555 -0.71588 1.35712 -0.77809 -2.84951 -0.65960 -2.79481 1.41695 -3.00544 -0.88257 1.13886 -0.89082 1.23205 -3.02970 1.14530 -3.01502 -0.99358 -2.82586 1.27858 -0.81147 -0.66585 -2.84459 1.34855 1.38859 -0.79016 -2.88021 1.42305 -0.62678 -2.70487 -0.70203 -2.75186 1.45324 -2.77676 1.45660 -0.62149 -1.07894 3.04498 0.99095 3.07227 0.91301 -1.14102 1.06365 -1.09561 3.13354 1.07386 -3.11271 -1.02917 -3.05071 -0.95410 1.12944 -0.99180 1.10481 -3.09484 -0.99281 1.09991 -3.09454 3.11283 -1.07764 1.01110 1.05536 -3.13511 -1.04637 0.00001 0.00006 -0.00010 -0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00005 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00004 0.00005 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00014 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00009 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00008 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00004 0.00006 0.00000 0.00000 -0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00004 0.00007 -0.00004 0.00006 -0.00001 -0.00015 -0.00007 0.00002 0.00014 0.00000 0.00008 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00009 -0.00019 -0.00018 0.00034 0.00037 0.00043 -0.00024 -0.00022 -0.00024 -0.00023 -0.00022 -0.00024 -0.00027 -0.00025 -0.00027 -0.00035 -0.00035 -0.00030 -0.00035 -0.00035 -0.00030 -0.00031 -0.00031 -0.00026 -0.00038 -0.00028 -0.00027 -0.00036 -0.00026 -0.00026 -0.00040 -0.00030 -0.00029 -0.00007 0.00003 -0.00016 -0.00012 -0.00002 -0.00021 -0.00005 0.00004 -0.00014 0.00019 0.00024 0.00022 0.00018 0.00023 0.00021 0.00016 0.00020 0.00019 -0.00002 -0.00001 -0.00001 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00021 -0.00023 -0.00023 -0.00017 -0.00018 -0.00019 -0.00019 -0.00021 -0.00021 0.00007 0.00009 -0.00045 -0.00007 -0.00004 -0.00003 -0.00001 0.00000 0.00007 0.00026 0.00003 -0.00011 0.00002 -0.00001 0.00006 0.00000 0.00000 0.00004 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00022 -0.00020 0.00003 -0.00016 -0.00009 0.00006 0.00001 0.00016 0.00001 -0.00012 -0.00019 0.00008 0.00008 0.00014 -0.00005 0.00003 -0.00003 0.00001 0.00000 0.00006 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00006 0.00015 -0.00028 -0.00011 0.00025 0.00005 -0.00008 -0.00002 0.00003 0.00017 0.00024 -0.00024 -0.00016 0.00004 -0.00002 -0.00005 0.00001 0.00001 0.00000 0.00008 0.00001 -0.00006 -0.00003 0.00001 -0.00001 0.00118 0.00140 0.00112 -0.00083 -0.00053 -0.00062 0.00038 0.00035 0.00037 0.00040 0.00037 0.00039 0.00035 0.00032 0.00034 0.00036 0.00035 0.00042 0.00022 0.00021 0.00028 0.00045 0.00044 0.00051 -0.00041 -0.00034 -0.00043 -0.00050 -0.00043 -0.00052 -0.00023 -0.00017 -0.00025 0.00136 0.00118 0.00139 0.00138 0.00119 0.00140 0.00115 0.00097 0.00117 0.00081 0.00083 0.00079 0.00080 0.00082 0.00079 0.00073 0.00075 0.00072 -0.00013 -0.00011 -0.00014 -0.00018 -0.00015 -0.00019 -0.00009 -0.00006 -0.00010 -0.00027 -0.00025 -0.00029 -0.00022 -0.00020 -0.00025 -0.00029 -0.00027 -0.00031 0.00003 0.00012 -0.00032 -0.00012 -0.00006 -0.00005 -0.00002 0.00001 0.00007 0.00017 0.00006 -0.00012 0.00002 0.00000 0.00007 0.00002 -0.00001 0.00006 -0.00005 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00030 -0.00019 0.00004 -0.00016 -0.00012 0.00005 0.00000 0.00020 0.00007 -0.00012 -0.00019 0.00003 0.00004 0.00015 -0.00008 0.00005 -0.00003 0.00001 -0.00003 0.00009 -0.00004 -0.00005 -0.00001 0.00001 0.00004 0.00007 0.00012 -0.00032 -0.00004 0.00021 0.00010 -0.00009 -0.00017 -0.00004 0.00018 0.00037 -0.00024 -0.00009 0.00005 -0.00003 -0.00008 0.00002 0.00002 0.00002 0.00007 -0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00109 0.00121 0.00093 -0.00049 -0.00016 -0.00019 0.00014 0.00013 0.00013 0.00017 0.00015 0.00015 0.00009 0.00007 0.00007 0.00001 0.00000 0.00012 -0.00013 -0.00014 -0.00002 0.00013 0.00013 0.00025 -0.00079 -0.00062 -0.00070 -0.00086 -0.00070 -0.00078 -0.00063 -0.00046 -0.00054 0.00129 0.00120 0.00123 0.00126 0.00117 0.00119 0.00110 0.00101 0.00103 0.00100 0.00106 0.00101 0.00099 0.00105 0.00100 0.00089 0.00095 0.00090 -0.00015 -0.00012 -0.00016 -0.00025 -0.00021 -0.00025 -0.00014 -0.00010 -0.00014 -0.00048 -0.00047 -0.00052 -0.00039 -0.00039 -0.00044 -0.00048 -0.00048 -0.00053 2.80169 1.87034 2.77227 1.88221 2.93385 2.92065 2.09665 2.09648 2.92466 2.94228 2.10320 2.93388 2.09757 2.10071 2.92529 2.92394 2.10026 2.09474 2.08278 2.08492 2.09883 2.08793 2.08999 2.09352 2.09061 2.09304 2.08989 1.91176 1.84711 1.98081 1.88549 1.90643 1.91977 1.90724 1.86017 1.90306 1.96224 1.89471 1.92088 1.90745 1.87461 2.00070 1.90599 1.90745 1.88925 1.90059 1.85422 1.95955 1.92655 1.87684 1.92777 1.88404 1.88643 1.98154 1.92656 1.80849 1.93264 1.91555 1.89359 1.96565 1.83918 1.92467 1.92602 1.92069 1.88456 1.95495 1.93404 1.93051 1.87742 1.88435 1.87979 1.94385 1.93173 1.94133 1.88141 1.88343 1.87952 -1.13546 1.04639 3.07080 1.20126 -2.98129 -0.95173 -2.79229 1.35567 -0.71575 1.35729 -0.77794 -2.84935 -0.65952 -2.79474 1.41703 -3.00544 -0.88257 1.13898 -0.89095 1.23191 -3.02972 1.14543 -3.01489 -0.99334 -2.82664 1.27796 -0.81217 -0.66671 -2.84529 1.34777 1.38796 -0.79062 -2.88075 1.42434 -0.62558 -2.70364 -0.70078 -2.75069 1.45443 -2.77567 1.45760 -0.62046 -1.07794 3.04605 0.99196 3.07326 0.91406 -1.14002 1.06454 -1.09466 3.13444 1.07371 -3.11282 -1.02933 -3.05096 -0.95431 1.12919 -0.99194 1.10471 -3.09498 -0.99329 1.09944 -3.09506 3.11244 -1.07803 1.01066 1.05488 -3.13558 -1.04689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.004585 0.000939 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.648132e-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 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 7 27 8 28 4 5 11 12 7 8 13 6 14 15 9 10 16 17 18 19 20 21 22 23 24 25 26 1.4826 0.9897 1.4672 0.9961 1.5526 1.5456 1.1095 1.1094 1.5476 1.5569 1.1129 1.5526 1.11 1.1116 1.548 1.5473 1.1114 1.1085 1.1022 1.1033 1.1106 1.1049 1.106 1.1078 1.1063 1.1076 1.1059 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 4 5 5 11 3 3 3 7 7 8 3 3 3 6 6 14 5 5 5 9 9 10 1 1 1 4 4 17 2 2 2 4 4 19 6 6 6 21 21 22 6 6 6 24 24 25 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 27 28 5 11 12 11 12 12 7 8 13 8 13 13 6 14 15 14 15 15 9 10 16 10 16 16 4 17 18 17 18 18 4 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 109.5532 105.8427 113.4897 108.0395 109.2373 109.9917 109.2766 106.5686 109.0334 112.4346 108.5697 110.0564 109.2863 107.3985 114.6363 109.2022 109.2907 108.2454 108.8973 106.2337 112.2761 110.3861 107.5355 110.4529 107.9457 108.0805 113.5267 110.402 103.6213 110.7199 109.747 108.5 112.6333 105.3792 110.2649 110.3315 110.0614 107.9821 112.0076 110.814 110.615 107.5673 107.9642 107.7028 111.3703 110.6801 111.2339 107.7983 107.9109 107.6887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 27 27 27 28 28 28 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 3 3 3 14 14 14 15 15 15 5 5 5 10 10 10 16 16 16 5 5 5 9 9 9 16 16 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 17 18 4 19 20 7 8 13 7 8 13 7 8 13 6 14 15 6 14 15 6 14 15 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 9 10 16 9 10 16 9 10 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -65.1195 59.8842 175.8902 68.8554 -170.8062 -54.5193 -159.9947 77.667 -41.0166 77.7572 -44.5811 -163.2648 -37.7926 -160.1309 81.1855 -172.1992 -50.5675 65.252 -51.0402 70.5914 -173.589 65.6206 -172.7477 -56.9282 -161.9097 73.2574 -46.4936 -38.1502 -162.9831 77.266 79.5601 -45.2728 -165.0238 81.5346 -35.9118 -154.9775 -40.2236 -157.67 83.2643 -159.0967 83.4569 -35.6087 -61.8189 174.4647 56.7772 176.0283 52.3119 -65.3757 60.9424 -62.774 179.5385 61.5278 -178.3449 -58.9672 -174.793 -54.6657 64.712 -56.8262 63.3011 -177.3212 -56.8836 63.0202 -177.3039 178.3521 -61.7442 57.9318 60.4679 -179.6283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,10,5,3,7,8,6,4,1,2/E:(1,2)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s2s4;s6;s6;s3;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.489224 0.000000 3.796510 2.956986 0.000000 2.455150 2.467583 1.539422 0.000000 4.976421 3.872435 1.533378 2.549032 0.000000 6.304976 4.905955 2.553346 3.926912 1.544600 0.000000 1.435204 3.005331 2.518289 1.539555 3.858015 5.044411 0.000000 2.898895 1.433954 2.541584 1.542069 3.238076 4.587340 2.532816 0.000000 6.678082 5.920919 3.153662 4.544203 2.543758 1.534112 5.344547 5.563662 0.000000 7.497012 5.889287 3.883455 5.057418 2.522446 1.535038 6.347104 5.483224 2.518868 0.000000 4.186459 2.476911 1.111827 2.170353 2.177452 2.783881 2.924283 2.636922 3.554585 4.107297 0.000000 3.985824 3.818016 1.106737 2.186468 2.170015 2.781794 2.589764 3.474028 2.801126 4.250152 1.772828 0.000000 2.728627 3.401919 2.180752 1.117664 2.642421 4.133280 2.170033 2.160680 4.662185 5.077796 3.075169 2.682283 0.000000 5.186935 3.568189 2.170053 2.771961 1.107870 2.176570 4.256688 2.909458 3.485148 2.636261 2.530165 3.085293 2.855726 0.000000 5.033208 4.604519 2.179736 2.792561 1.105667 2.182186 4.043649 3.687494 2.724758 2.854714 3.098348 2.540623 2.434595 1.766219 0.000000 6.458395 4.597088 2.694010 4.147783 2.175495 1.119021 5.154180 4.616113 2.165389 2.163336 2.456097 2.972678 4.619126 2.590156 3.091179 0.000000 2.077570 4.024305 2.787964 2.203783 4.055525 5.100000 1.103763 3.507266 5.078301 6.459746 3.373743 2.420191 2.525790 4.687149 4.066969 5.318723 0.000000 1.995192 2.713496 2.821317 2.210364 4.311888 5.311976 1.106646 2.808866 5.648509 6.686474 2.805305 2.876687 3.112959 4.675806 4.728204 5.187492 1.802509 0.000000 3.931504 1.993911 2.784965 2.203447 2.939774 4.241672 3.506570 1.105882 5.428134 4.864585 2.876100 3.854501 2.535914 2.264380 3.421542 4.320015 4.374428 3.825148 0.000000 2.554880 2.076642 3.507793 2.195421 4.195312 5.619014 2.776314 1.105314 6.539950 6.460511 3.687750 4.331420 2.507348 3.839712 4.462712 5.709355 3.787475 3.135969 1.814418 0.000000 6.101163 5.639613 2.835526 4.206052 2.797467 2.186436 4.718446 5.372443 1.095014 3.483136 3.212236 2.153710 4.453968 3.847620 3.035320 2.517080 4.338540 4.940483 5.455581 6.318629 0.000000 7.694685 6.740729 4.115944 5.569111 3.502651 2.183787 6.327881 6.515821 1.095237 2.769119 4.331397 3.745722 5.743757 4.329525 3.753328 2.505216 6.047794 6.531775 6.335849 7.529433 1.765742 0.000000 6.830367 6.480650 3.605584 4.776803 2.823882 2.189500 5.595981 5.897649 1.095049 2.791286 4.254680 3.227459 4.638062 3.761526 2.554515 3.094482 5.223457 6.083633 5.739677 6.778956 1.766126 1.764532 0.000000 7.586150 5.591294 4.122315 5.137559 2.784204 2.187976 6.533470 5.247545 3.482698 1.095141 4.199958 4.726192 5.206372 2.443981 3.264065 2.498456 6.820800 6.827847 4.467902 6.199072 4.340077 3.765887 3.814638 0.000000 7.643811 6.427038 4.269576 5.266035 2.787204 2.191346 6.580275 5.792244 2.810842 1.094953 4.731678 4.582388 5.049971 2.929815 2.681671 3.093643 6.612274 7.079892 5.157395 6.670894 3.820265 3.164449 2.639108 1.767356 0.000000 8.430245 6.729883 4.712382 6.006142 3.487274 2.184374 7.211767 6.457098 2.751020 1.095410 4.815357 4.941266 6.089889 3.675719 3.840648 2.518222 7.263856 7.469893 5.864172 7.469070 3.763415 2.548348 3.107813 1.764183 1.763842 0.000000 0.976416 4.124357 4.094961 2.682407 5.063681 6.469474 2.000711 3.232841 6.797980 7.563845 4.686140 4.273177 2.537056 5.270263 4.912824 6.780104 2.358105 2.838838 4.123963 2.777745 6.296229 7.857363 6.795728 7.680633 7.570480 8.539361 0.000000 3.056604 0.979945 3.378997 2.736611 4.540499 5.565744 2.732650 1.993187 6.414141 6.677379 2.911565 4.035068 3.721002 4.395761 5.212743 5.234002 3.769684 2.188995 2.830792 2.305688 5.979912 7.238717 6.978043 6.465698 7.208733 7.493290 3.849597 0.000000 2.2955499 0.5375406 0.4787497 -9.89439 -9.88404 -9.88307 -9.87307 -9.87130 -0.94306 -0.93020 -0.74128 -0.71232 -0.64231 -0.61645 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16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13228 0.85956 0.94260 0.89041 1.10384 1.33037 1.03056 0.38019 0.52064 0.24012 1.13230 0.85955 0.94412 0.89317 1.17878 1.25135 1.03020 0.38138 0.48606 0.27675 1.17426 0.81418 0.72029 0.64215 0.85681 0.91818 0.89537 0.04624 0.18407 0.16152 1.17434 0.81405 0.72721 0.55377 0.87346 0.86216 0.88727 0.03670 -0.00791 0.16913 1.17430 0.81418 0.72496 0.62156 0.86627 0.91251 0.88003 0.05829 0.19978 0.15498 1.17434 0.81418 0.72508 0.53776 0.86014 0.85930 0.89011 0.01542 0.01089 0.11652 1.17440 0.81416 0.74308 0.61779 0.75615 0.93652 0.89789 0.06965 0.22804 0.17699 1.17439 0.81422 0.74387 0.61117 0.96444 0.89803 0.73123 0.24275 0.12071 0.05981 1.17423 0.81431 0.72731 0.68098 0.91974 0.87822 0.92135 0.23223 0.14362 0.23483 1.17424 0.81427 0.72670 0.68748 0.89831 0.91018 0.90912 0.19066 0.21715 0.20838 0.50766 0.26202 0.51638 0.28493 0.51232 0.30307 0.51635 0.27880 0.51552 0.29399 0.51330 0.29021 0.51902 0.26637 0.51747 0.27753 0.51711 0.27004 0.51554 0.27674 0.51735 0.26356 0.51541 0.26723 0.51493 0.27722 0.51605 0.26414 0.51524 0.27534 0.51575 0.26909 0.49562 0.16829 0.49369 0.16005 -0.6229 1.8138 1.6190 2.5098 -69.8936 -68.0681 -60.4931 1.7101 3.2652 -0.7179 -3.7420 -1.9165 5.6585 1.7101 3.2652 -0.7179 -9.7145 6.9864 0.1141 2.7235 -7.3209 3.2590 22.5924 4.1365 9.2717 3.0411 -2605.5308 -548.9327 -207.8738 -27.8436 50.8536 60.1974 -15.1815 13.2147 10.3699 -510.2688 -379.6325 -126.1017 28.4651 19.5860 17.7006 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,5,3,7,8,6,4,1,2/E:(1,2)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s2s4;s6;s6;s3;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857759 0.000000 3.846399 3.269093 0.000000 2.534750 2.516880 1.552562 0.000000 5.112295 4.270281 1.545568 2.590773 0.000000 6.435798 5.342963 2.607676 3.988253 1.552602 0.000000 1.482575 2.824095 2.524435 1.547623 3.897899 5.121911 0.000000 2.829628 1.467191 2.584434 1.556896 3.292659 4.615750 2.543955 0.000000 6.852176 6.229410 3.142231 4.616284 2.574656 1.547963 5.408061 5.590678 0.000000 7.649887 6.442523 3.952005 5.124157 2.545245 1.547272 6.420606 5.567503 2.542465 0.000000 4.101803 2.893022 1.109506 2.169868 2.189136 2.800728 2.891865 2.687530 3.408087 4.212861 0.000000 4.056470 4.070580 1.109405 2.185460 2.179834 2.901185 2.585642 3.509231 2.847049 4.327190 1.778706 0.000000 2.952785 3.416485 2.179356 1.112933 2.689099 4.210066 2.184385 2.167664 4.821159 5.125414 3.069642 2.652511 0.000000 5.243146 3.991589 2.179295 2.761960 1.109977 2.172958 4.254540 2.925721 3.515776 2.700851 2.589104 3.091519 2.825501 0.000000 5.303381 4.972027 2.181685 2.878668 1.111649 2.182731 4.118608 3.804732 2.818103 2.797209 3.100997 2.488470 2.547484 1.776994 0.000000 6.531602 5.037781 2.806256 4.207119 2.164634 1.111415 5.270145 4.584506 2.166014 2.167186 2.543751 3.229000 4.672829 2.509696 3.083767 0.000000 2.138334 3.925809 2.887171 2.199473 4.153369 5.314235 1.108456 3.497535 5.327601 6.606180 3.472379 2.546782 2.443263 4.710826 4.137456 5.629151 0.000000 2.045119 2.705212 2.649718 2.182339 4.177036 5.162042 1.102188 2.927116 5.367184 6.582085 2.611037 2.631840 3.085161 4.584557 4.614454 5.110742 1.794105 0.000000 3.926646 2.056332 2.671996 2.198821 2.905015 4.087949 3.474471 1.103291 5.291579 4.847618 2.671525 3.751784 2.667284 2.236250 3.556602 3.987158 4.352351 3.758408 0.000000 2.810532 2.124854 3.501978 2.200856 4.057704 5.484199 2.990015 1.110649 6.476817 6.288501 3.764864 4.352188 2.360215 3.589724 4.352178 5.559319 3.857154 3.600281 1.790916 0.000000 6.307262 5.850846 2.845345 4.325202 2.866276 2.213319 4.835245 5.398130 1.104886 3.517431 2.984193 2.288139 4.699682 3.881887 3.223533 2.508476 4.719230 4.642870 5.277453 6.340410 0.000000 7.887974 7.101885 4.157010 5.667075 3.535626 2.199103 6.440774 6.550934 1.105978 2.755972 4.252781 3.878486 5.909353 4.351698 3.818781 2.533454 6.372686 6.307998 6.167222 7.470765 1.783707 0.000000 6.991117 6.737370 3.498201 4.788873 2.826101 2.197967 5.559599 5.921903 1.107833 2.834876 4.050618 3.068967 4.755099 3.812249 2.615444 3.095794 5.297989 5.697909 5.698666 6.684420 1.789722 1.787630 0.000000 7.690254 6.211705 4.214244 5.179519 2.783417 2.205777 6.600436 5.320447 3.515520 1.106301 4.398816 4.826694 5.176056 2.472883 3.142665 2.524511 6.932572 6.799667 4.448510 5.961672 4.383338 3.779936 3.851443 0.000000 7.842692 6.976842 4.295535 5.334459 2.823149 2.198000 6.620353 5.935509 2.810952 1.107585 4.797724 4.547690 5.112632 3.071148 2.619050 3.097296 6.662119 6.928704 5.305415 6.533644 3.848300 3.110500 2.652158 1.788778 0.000000 8.580566 7.268485 4.792559 6.081987 3.517285 2.203775 7.304395 6.517690 2.787906 1.105930 4.905624 5.064733 6.161782 3.721955 3.819352 2.518907 7.473131 7.356974 5.775658 7.297442 3.790167 2.541595 3.192187 1.788721 1.787230 0.000000 0.989677 3.456898 4.228149 2.771691 5.302780 6.734052 2.039516 3.080742 7.185399 7.827250 4.676870 4.455594 2.808140 5.377402 5.315541 6.959180 2.412003 2.882518 4.146159 2.745310 6.743604 8.260483 7.194651 7.835295 7.900290 8.818946 0.000000 2.130575 0.996084 3.732341 2.730793 4.903853 6.054632 2.517917 1.985642 6.793859 7.222842 3.478122 4.351510 3.568876 4.741047 5.482550 5.823802 3.606430 2.419424 2.861870 2.314161 6.314633 7.712123 7.225378 7.060660 7.681991 8.073251 2.816792 0.000000 2.5469500 0.4998171 0.4570112 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 22842 LenC2= 4393 LenP2D= 15055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.28D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 135 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.158308869635 -465.233726109006 -0.075417239370 -465.450142966303 -0.216416857297 -465.456526397080 -0.006383430777 -465.459755227946 -0.003228830866 -465.459785007119 -0.000029779173 -465.459789456563 -0.000004449444 -465.459844103441 -0.000054646879 -465.459844121308 -0.000000017867 -465.459844180108 -0.000000058800 -465.459844187079 -0.000000006971 -465.459844187543 -0.000000000464 -465.459844187565 -0.000000000023 -465.459844187553 0.000000000012 -465.459844188 14 4.634497547752e+02 -2.233155208051e+03 7.305792501545e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.45070027e-01 7.13592515e-01 6.36980418e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.027767901 -0.005151111 -0.000053341 -0.002441717 -0.010289607 -0.022123659 -0.000402163 -0.000826963 -0.000051627 -0.002333383 0.005097346 -0.002477345 -0.001942198 -0.003357843 -0.005660471 -0.001162323 -0.004870549 0.001147888 -0.003274257 -0.001659417 -0.002182442 -0.002451350 -0.003123868 0.012239809 0.000552221 0.001062926 -0.004273200 -0.002481979 -0.001645404 -0.003619652 0.000506799 0.000297670 0.002747093 0.001148368 0.001817449 0.001285571 0.000779263 0.000133804 -0.002813864 -0.000187306 -0.000952168 -0.000873664 -0.000854446 0.002818318 0.002067084 0.000409747 0.001631868 0.004860771 -0.007162846 0.002474378 -0.003164048 -0.006808060 0.002244109 -0.000828661 0.001737225 0.003957833 0.005185512 -0.000752279 0.001092825 0.006151118 0.003915294 0.004231586 -0.003622159 -0.005947664 0.000474963 -0.003830511 -0.000650133 0.001647693 0.008001893 0.002233853 -0.006949319 0.000378118 0.000270707 0.003600603 0.007329380 -0.006648587 0.000844714 -0.003374883 -0.000921927 0.002725017 0.010941595 0.007101241 0.002673145 -0.003386305 0.027767901 0.005501172 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.467844998735 -465.467854945094 -0.000009946360 -465.467854660147 0.000000284947 -465.467855090714 -0.000000430567 -465.467855093256 -0.000000002542 -465.467855093870 -0.000000000614 -465.467855093882 -0.000000000011 -465.467855093884 -0.000000000002 -465.467855094 8 4.630386971437e+02 -2.221995611389e+03 7.252397013655e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759920. IVT= 75726 IEndB= 75726 NGot= 939524096 MDV= 896049785 LenX= 896049785 LenY= 896030848 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= 9316 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 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 -18.773496 -18.739447 -9.947513 -9.934215 -9.906350 -9.899309 -9.891656 -9.889431 -9.878726 -9.878620 -0.937430 -0.906184 -0.740054 -0.711792 -0.642347 -0.613958 -0.609461 -0.563618 -0.514870 -0.496291 -0.461868 -0.430498 -0.419202 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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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13235 0.85951 0.94401 0.91044 1.05882 1.31665 1.05971 0.35610 0.53253 0.29494 1.13235 0.85950 0.94537 0.90886 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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 O O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.465081 -0.444103 -0.433132 -0.059403 -0.384262 -0.018053 -0.430312 -0.377983 -0.718375 -0.715657 0.222949 0.205007 0.191830 0.191356 0.187457 0.199799 0.214101 0.247205 0.216286 0.184502 0.223849 0.212540 0.202001 0.213529 0.204584 0.213591 0.343964 0.371811 0.00000 -3.44836095e-01 6.87456244e-01 1.09047198e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8765 1.7473 2.7717 3.3917 -67.4299 -67.5447 -63.7746 3.2175 8.6431 -2.1724 -1.1802 -1.2950 2.4752 3.2175 8.6431 -2.1724 6.1504 2.6147 6.9945 -2.2028 -2.3048 23.5299 12.5133 5.4635 9.7153 -3.7144 -2643.1335 -497.9872 -222.8529 6.1190 149.8482 74.9153 -0.0247 49.5650 10.5412 -546.9039 -432.8100 -124.9818 16.7576 30.3532 25.9895 0 -465.4678551 5.149E-9 2.453E-5 -0.8774365,-0.9627832,1.8402197,2.3921241,6.4259206,-1.6151525 C01 [X(C8H18O2)] -0.3448361 0.6874562 1.090472 @ 0.000038236 0.000043955 -0.000069819 0.000002702 0.000049856 0.000063450 -0.000040095 -0.000013925 0.000007139 0.000011479 0.000032212 -0.000008915 -0.000009373 -0.000005304 -0.000005503 0.000022968 -0.000009419 -0.000008075 -0.000027114 -0.000035516 -0.000007826 0.000010821 -0.000053937 -0.000107713 0.000003403 0.000019308 -0.000012283 -0.000001589 -0.000019572 0.000008594 0.000013587 -0.000011503 0.000010833 0.000003164 0.000010589 0.000018171 -0.000017110 0.000007371 0.000017956 0.000002553 -0.000012309 -0.000008236 -0.000005528 0.000001700 -0.000003586 0.000009343 -0.000002839 0.000003775 0.000025586 0.000029800 -0.000007734 0.000016332 0.000014362 0.000013123 0.000019110 -0.000021369 -0.000009409 -0.000008848 0.000020069 0.000017232 0.000002698 0.000001949 0.000002511 -0.000001968 -0.000010929 0.000000553 -0.000001595 -0.000008487 0.000011046 -0.000000408 -0.000007186 0.000000499 0.000001127 -0.000009298 0.000005124 0.000007752 -0.000000776 -0.000003041 -0.000019094 -0.000004085 0.000061529 -0.000058140 -0.000004720 0.000010606 128.08440000000002 AuxInfo=1/0/N:9,10,5,3,7,8,6,4,1,2/E:(1,2)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s2s4;s6;s6;s3;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000213078 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,5,3,7,8,6,4,1,2/E:(1,2)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s2s4;s6;s6;s3;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24472.inp" -scrdir="/scratch/" chk=000213078-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 000213078 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 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000130 0.000043 0.031724 0.012708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.169569e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 568.2493261839 136 312 136 41 41 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 28 28 28 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,5,3,7,8,6,4,1,2/E:(1,2)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s2s4;s6;s6;s3;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.857759 0.000000 3.846398 3.269094 0.000000 2.534750 2.516881 1.552563 0.000000 5.112294 4.270281 1.545567 2.590773 0.000000 6.435798 5.342963 2.607676 3.988254 1.552603 0.000000 1.482574 2.824096 2.524435 1.547624 3.897899 5.121912 0.000000 2.829628 1.467191 2.584435 1.556896 3.292659 4.615751 2.543956 0.000000 6.852176 6.229410 3.142230 4.616284 2.574656 1.547963 5.408061 5.590679 0.000000 7.649887 6.442523 3.952005 5.124157 2.545246 1.547271 6.420606 5.567504 2.542465 0.000000 4.101802 2.893022 1.109506 2.169868 2.189136 2.800729 2.891865 2.687530 3.408088 4.212861 0.000000 4.056469 4.070580 1.109404 2.185460 2.179834 2.901185 2.585642 3.509231 2.847050 4.327190 1.778705 0.000000 2.952785 3.416486 2.179357 1.112933 2.689099 4.210066 2.184385 2.167665 4.821159 5.125414 3.069642 2.652511 0.000000 5.243145 3.991589 2.179295 2.761960 1.109977 2.172958 4.254541 2.925722 3.515776 2.700852 2.589105 3.091518 2.825501 0.000000 5.303380 4.972027 2.181685 2.878667 1.111649 2.182731 4.118608 3.804732 2.818103 2.797210 3.100997 2.488469 2.547484 1.776994 0.000000 6.531602 5.037781 2.806256 4.207119 2.164635 1.111415 5.270145 4.584507 2.166014 2.167186 2.543751 3.229000 4.672829 2.509697 3.083767 0.000000 2.138333 3.925809 2.887171 2.199472 4.153369 5.314235 1.108455 3.497535 5.327601 6.606180 3.472379 2.546782 2.443263 4.710826 4.137456 5.629151 0.000000 2.045118 2.705212 2.649718 2.182340 4.177036 5.162043 1.102188 2.927116 5.367185 6.582085 2.611037 2.631840 3.085162 4.584557 4.614454 5.110743 1.794105 0.000000 3.926646 2.056331 2.671997 2.198822 2.905015 4.087950 3.474472 1.103291 5.291580 4.847618 2.671525 3.751783 2.667284 2.236250 3.556602 3.987158 4.352351 3.758408 0.000000 2.810532 2.124854 3.501978 2.200856 4.057704 5.484199 2.990016 1.110649 6.476817 6.288500 3.764864 4.352187 2.360215 3.589724 4.352178 5.559319 3.857153 3.600281 1.790916 0.000000 6.307262 5.850846 2.845344 4.325202 2.866275 2.213319 4.835245 5.398130 1.104886 3.517431 2.984193 2.288139 4.699682 3.881887 3.223533 2.508476 4.719230 4.642870 5.277453 6.340409 0.000000 7.887974 7.101885 4.157010 5.667075 3.535626 2.199103 6.440774 6.550934 1.105978 2.755972 4.252781 3.878486 5.909353 4.351698 3.818781 2.533454 6.372687 6.307999 6.167222 7.470765 1.783707 0.000000 6.991117 6.737370 3.498201 4.788873 2.826101 2.197968 5.559599 5.921904 1.107834 2.834876 4.050619 3.068968 4.755099 3.812249 2.615444 3.095795 5.297990 5.697911 5.698667 6.684420 1.789723 1.787630 0.000000 7.690254 6.211705 4.214245 5.179520 2.783418 2.205778 6.600437 5.320448 3.515521 1.106301 4.398817 4.826694 5.176057 2.472884 3.142666 2.524512 6.932573 6.799668 4.448511 5.961672 4.383338 3.779936 3.851444 0.000000 7.842692 6.976842 4.295535 5.334458 2.823149 2.198000 6.620353 5.935509 2.810952 1.107585 4.797724 4.547690 5.112632 3.071148 2.619050 3.097297 6.662119 6.928704 5.305415 6.533644 3.848300 3.110499 2.652158 1.788778 0.000000 8.580566 7.268485 4.792560 6.081988 3.517286 2.203775 7.304395 6.517691 2.787906 1.105930 4.905625 5.064734 6.161783 3.721955 3.819353 2.518908 7.473132 7.356974 5.775659 7.297442 3.790167 2.541595 3.192187 1.788721 1.787230 0.000000 0.989678 3.456899 4.228149 2.771691 5.302780 6.734052 2.039516 3.080742 7.185399 7.827250 4.676870 4.455594 2.808140 5.377402 5.315541 6.959180 2.412002 2.882518 4.146160 2.745310 6.743604 8.260483 7.194652 7.835296 7.900289 8.818946 0.000000 2.130576 0.996084 3.732341 2.730793 4.903853 6.054632 2.517917 1.985641 6.793859 7.222841 3.478121 4.351510 3.568877 4.741046 5.482550 5.823801 3.606430 2.419424 2.861870 2.314162 6.314633 7.712122 7.225378 7.060660 7.681990 8.073251 2.816793 0.000000 C8H18O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,5,3,7,8,6,4,1,2/E:(1,2)(5,6)(9,10)/rA:28OOCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s1s4;s2s4;s6;s6;s3;s3;s4;s5;s5;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5469492 0.4998171 0.4570112 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= 22842 LenC2= 4393 LenP2D= 15055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 2.28D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 135 135 135 135 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.185739118164 -465.255536107529 -0.069796989365 -465.457438616984 -0.201902509455 -465.464503464186 -0.007064847202 -465.467870356430 -0.003366892244 -465.467897248691 -0.000026892261 -465.467902050682 -0.000004801991 -465.467878086047 0.000023964634 -465.467878097794 -0.000000011746 -465.467878224643 -0.000000126849 -465.467878237009 -0.000000012367 -465.467878237829 -0.000000000820 -465.467878237848 -0.000000000019 -465.467878237842 0.000000000006 -465.467878238 14 4.630385656155e+02 -2.221995377432e+03 7.252396073951e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760152. IVT= 75958 IEndB= 75958 NGot= 939524096 MDV= 896049553 LenX= 896049553 LenY= 896030616 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= 9316 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44692294. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.48D-15 1.15D-09 XBig12= 8.12D+01 1.96D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.48D-15 1.15D-09 XBig12= 5.78D+00 3.10D-01. 84 vectors produced by pass 2 Test12= 4.48D-15 1.15D-09 XBig12= 1.10D-02 2.26D-02. 84 vectors produced by pass 3 Test12= 4.48D-15 1.15D-09 XBig12= 1.58D-06 1.11D-04. 32 vectors produced by pass 4 Test12= 4.48D-15 1.15D-09 XBig12= 3.39D-11 4.77D-07. 3 vectors produced by pass 5 Test12= 4.48D-15 1.15D-09 XBig12= 1.14D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.93D-15 Solved reduced A of dimension 371 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.934 -1.012 87.628 -0.926 -1.713 83.008 149.159 -0.070 136.203 0.366 1.917 143.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT899.800S 2017-11-17T15:54:48.000+01:00 -18.77350 -18.73944 -9.94752 -9.93422 -9.90636 -9.89931 -9.89166 -9.88943 -9.87873 -9.87862 -0.93743 -0.90618 -0.74006 -0.71179 -0.64235 -0.61396 -0.60946 -0.56362 -0.51487 -0.49629 -0.46187 -0.43050 -0.41920 -0.41056 -0.39852 -0.37967 -0.37288 -0.36301 -0.33756 -0.33452 -0.33078 -0.31417 -0.30693 -0.29738 -0.29440 -0.27667 -0.27482 -0.27025 -0.25703 -0.22898 -0.20362 0.01886 0.07243 0.08292 0.08954 0.10690 0.11091 0.11554 0.12447 0.12761 0.13170 0.14110 0.14652 0.14849 0.15557 0.16066 0.17026 0.17880 0.17971 0.18667 0.19648 0.20218 0.20640 0.22179 0.22956 0.24406 0.24895 0.27142 0.28308 0.28838 0.30693 0.30870 0.32105 0.33137 0.34041 0.34795 0.35535 0.36478 0.38181 0.38378 0.38411 0.42152 0.43198 0.44471 0.46661 0.47135 0.49389 0.50980 0.51540 0.55729 0.57495 0.62307 0.65947 0.71135 0.75116 0.79957 0.81809 0.84528 0.85668 0.90483 0.91723 0.94791 0.95573 0.96466 0.98047 1.00145 1.01966 1.03712 1.04827 1.06199 1.06850 1.08110 1.10994 1.12824 1.13312 1.14177 1.19588 1.20238 1.23407 1.25144 1.29696 1.32735 1.35940 1.45494 1.61650 1.76753 22.44861 22.52143 22.58212 22.60292 22.63826 22.66073 22.68219 22.69364 41.46314 41.52528 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 O O C C C C C C C C H H H H H H H H H H H H H H H H H H -0.465063 -0.444070 -0.433150 -0.059606 -0.384342 -0.017803 -0.430261 -0.378057 -0.718423 -0.715746 0.222967 0.205021 0.191903 0.191368 0.187457 0.199746 0.214096 0.247213 0.216309 0.184547 0.223846 0.212542 0.201995 0.213539 0.204592 0.213600 0.343972 0.371809 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.121092 -0.072261 -0.005162 0.132297 -0.005517 0.181943 0.031048 0.022799 -0.080040 -0.084015 0.00000 -4.09069155e-01 -6.08136654e-01 -1.11517544e+00 1.11934362e+02 -1.01180988e+00 8.76277853e+01 -9.26365216e-01 -1.71335390e+00 8.30081016e+01 -17.7855 -0.0008 -0.0006 -0.0002 3.2325 13.0176 29.6870 51.2544 83.7313 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0101 51.2159 83.7031 111.1131 138.2808 150.6835 214.5569 226.8749 233.4369 249.4362 276.8150 310.0512 350.2440 390.5243 402.5779 440.5816 499.2146 605.1351 651.4075 757.5777 805.3931 828.4878 888.8930 912.4933 929.2402 931.4853 943.2017 951.6993 965.2551 1017.9766 1042.7061 1061.9112 1084.0683 1118.0677 1141.6877 1166.7799 1179.0889 1201.0211 1216.1510 1257.0985 1277.1382 1287.2471 1310.3865 1329.7544 1333.0067 1338.5363 1353.4458 1358.9186 1376.4788 1378.7024 1388.2472 1392.6307 1454.1047 1467.0479 1468.6837 1470.4937 1473.9940 1474.9636 1482.4305 1488.6194 2939.1782 2945.7379 2958.2558 2964.1676 2964.9723 2967.3181 2969.6493 2987.8902 2998.6663 3028.9574 3056.8374 3064.0299 3067.9126 3068.6487 3073.2026 3086.7010 3482.3266 3574.4047 2.8605 3.7297 3.0931 3.8681 2.3497 2.0308 1.0972 3.1946 1.7178 1.5425 2.5114 2.4943 1.2874 2.3255 2.2337 2.2706 2.9485 2.3108 1.1137 1.3814 2.4396 2.8777 1.6862 1.1882 2.1511 2.4044 1.8131 1.6850 1.9338 2.0532 2.0057 1.9360 2.0470 1.6436 1.7509 1.9175 1.7977 1.4136 1.3424 1.1811 1.2699 1.1406 1.3475 1.4296 1.4736 1.3746 1.2994 1.4498 1.2176 1.2073 1.1994 1.2160 1.0726 1.0639 1.0678 1.0586 1.0645 1.0862 1.0563 1.0488 1.0772 1.0633 1.0772 1.0645 1.0388 1.0672 1.0371 1.0672 1.0978 1.1031 1.0991 1.0990 1.0988 1.0953 1.0986 1.0989 1.0651 1.0663 0.0012 0.0058 0.0128 0.0281 0.0265 0.0272 0.0298 0.0969 0.0552 0.0565 0.1134 0.1413 0.0930 0.2090 0.2133 0.2597 0.4329 0.4986 0.2784 0.4671 0.9323 1.1638 0.7850 0.5829 1.0944 1.2291 0.9503 0.8992 1.0616 1.2536 1.2848 1.2863 1.4174 1.2105 1.3446 1.5381 1.4725 1.2014 1.1698 1.0997 1.2204 1.1135 1.3633 1.4894 1.5428 1.4511 1.4024 1.5774 1.3593 1.3521 1.3619 1.3895 1.3362 1.3491 1.3571 1.3486 1.3627 1.3922 1.3677 1.3694 5.4827 5.4360 5.5543 5.5106 5.3803 5.5361 5.3889 5.6135 5.8160 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