Gaussian 09 GINC-KIMIK2080 CBGUSER 000263170 EM64L-G09RevD.01 6-Mar-2018 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:9,10,4,6,3,7,8,5,1,2/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;s3;s3;s5;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32349.inp" -scrdir="/scratch/" chk=000263170.chk nprocshared=4 mem=3GB #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 000263170 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 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 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 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 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 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 5 7 5 8 4 5 11 12 6 14 15 13 7 16 17 18 19 9 10 20 21 22 23 24 25 26 1.4262 1.447 1.43 1.4584 1.5334 1.5317 1.1082 1.1068 1.5338 1.1096 1.1049 1.1091 1.5292 1.1074 1.1048 1.1033 1.1043 1.5244 1.5264 1.1133 1.0936 1.097 1.0978 1.0947 1.0947 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 5 5 11 3 3 3 6 6 14 1 1 1 2 2 3 4 4 4 7 7 16 1 1 1 6 6 18 2 2 2 9 9 10 8 8 8 21 21 22 8 8 8 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 7 8 5 11 12 11 12 12 6 14 15 14 15 15 2 3 13 3 13 13 7 16 17 16 17 17 6 18 19 18 19 19 9 10 20 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 115.9168 116.1468 111.7381 109.919 110.2449 109.0784 108.7894 106.9404 110.6948 109.144 110.1021 109.819 110.4297 106.5565 109.2005 114.1744 101.9922 105.2523 111.3733 114.9137 109.7003 109.9783 110.611 109.7966 110.316 106.3892 110.72 101.8799 107.8251 113.0731 112.0818 110.6872 103.0475 108.9715 108.1005 113.0495 111.7316 111.4622 111.629 110.7256 111.0783 108.4691 108.2045 106.5492 111.5366 111.7684 110.8159 107.5903 107.6181 107.3 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 8 8 8 5 5 5 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 20 1 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 7 7 7 5 5 5 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 3 13 6 18 19 1 3 13 9 10 20 6 14 15 6 14 15 6 14 15 1 2 13 1 2 13 1 2 13 7 16 17 7 16 17 7 16 17 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 -67.5632 49.9313 174.5003 -55.4611 -175.9753 67.4833 -59.5899 177.4246 52.2834 159.3408 -80.3509 40.9419 49.7757 -71.2078 172.1601 171.0249 50.0414 -66.5907 -71.3313 167.6852 51.0531 -46.2084 73.5304 -163.5707 -167.9435 -48.2047 74.6942 75.7395 -164.5216 -41.6227 -55.731 65.1289 -177.6463 64.8517 -174.2884 -57.0636 -177.924 -57.0641 60.1607 57.45 171.0512 -62.9908 -63.5197 50.0815 176.0396 179.5414 -66.8574 59.1006 -179.36 -58.4027 59.776 63.1708 -175.8719 -57.6931 -63.531 57.4263 175.6051 -167.0712 72.4358 -47.1936 -53.1355 -173.6285 66.7421 73.7091 -46.784 -166.4134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4151 LenP2D= 14564. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.59D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00383 0.00537 0.00604 0.00778 0.01124 0.01347 0.02615 0.02959 0.04147 0.04327 0.04706 0.04857 0.05040 0.05074 0.05134 0.05446 0.05628 0.05644 0.05695 0.05720 0.06124 0.07187 0.07593 0.07754 0.07877 0.07910 0.08065 0.08651 0.09237 0.11592 0.11899 0.12307 0.14513 0.15477 0.15919 0.16005 0.16051 0.16054 0.16105 0.16467 0.16667 0.19108 0.19657 0.22279 0.25946 0.28035 0.28415 0.28731 0.29637 0.29820 0.30304 0.32272 0.32634 0.32701 0.32795 0.32894 0.32963 0.33149 0.33174 0.33237 0.33333 0.33949 0.34004 0.34072 0.34276 0.34385 0.34487 0.37288 0.37923 0.39139 0.41595 RFO step: Lambda=-4.25264808D-07. 1 2 3 0.00207347 0.00000492 0.00000000 0.00000319 0.00000087 0.00000087 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 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 2.77784 2.80475 2.75575 2.82116 2.92300 2.90392 2.08751 2.09202 2.92519 2.09078 2.08948 2.09339 2.90764 2.09346 2.09311 2.08341 2.09587 2.89728 2.90957 2.09589 2.08880 2.08599 2.08787 2.09016 2.08822 2.08739 1.97009 1.99845 1.94133 1.94084 1.91514 1.89819 1.88026 1.88624 1.92037 1.90368 1.92053 1.91079 1.93082 1.87695 1.94913 1.95723 1.79447 1.86722 1.93876 1.95875 1.91701 1.91820 1.93466 1.90835 1.90764 1.87743 1.94647 1.81978 1.90500 1.95945 1.92155 1.90860 1.84344 1.92169 1.88116 1.96858 1.92187 1.92368 1.93145 1.93038 1.92346 1.89555 1.89331 1.88863 1.92708 1.94651 1.92427 1.87942 1.89418 1.89085 -1.13317 0.96249 3.07011 -0.99636 -3.11471 1.13061 -1.13705 2.99839 0.85517 2.70945 -1.44353 0.65537 0.93926 -1.15699 3.07114 3.05776 0.96151 -1.09355 -1.13952 3.04741 0.99235 -0.93481 1.20790 -2.94455 -3.07805 -0.93533 1.19540 1.16470 -2.97577 -0.84504 -0.96424 1.13601 -3.07412 1.12770 -3.05524 -0.98218 -3.09001 -0.98976 1.08330 0.99086 3.02590 -1.12652 -1.11535 0.91969 3.05046 3.11694 -1.13120 0.99957 3.12937 -1.05237 1.03524 1.02961 3.13105 -1.06452 -1.12729 0.97416 3.06177 3.12107 1.03220 -1.06918 -1.10787 3.08645 0.98507 1.04803 -1.04085 3.14096 -0.00017 -0.00015 0.00012 0.00005 -0.00004 0.00006 0.00000 -0.00004 -0.00002 0.00001 0.00002 0.00000 0.00007 0.00001 -0.00002 0.00000 0.00005 -0.00005 0.00012 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00005 -0.00001 -0.00005 0.00005 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00003 -0.00003 0.00002 0.00003 0.00001 0.00006 -0.00005 -0.00005 0.00001 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00003 0.00002 0.00004 -0.00004 -0.00005 -0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00069 -0.00061 0.00017 -0.00021 -0.00021 0.00025 -0.00001 -0.00002 -0.00003 0.00009 0.00005 0.00000 -0.00003 0.00008 -0.00004 0.00004 0.00019 -0.00005 0.00031 0.00002 0.00003 0.00001 0.00018 0.00006 0.00009 0.00024 0.00048 0.00004 -0.00002 -0.00042 0.00034 -0.00079 0.00076 0.00016 0.00037 -0.00007 -0.00039 0.00013 0.00006 -0.00011 -0.00010 0.00081 -0.00040 -0.00028 0.00045 -0.00046 -0.00009 0.00018 -0.00009 -0.00033 0.00024 0.00009 -0.00015 0.00007 0.00009 0.00014 0.00008 -0.00024 0.00036 -0.00015 0.00021 -0.00017 -0.00020 -0.00002 -0.00006 -0.00021 -0.00007 0.00018 0.00010 0.00006 0.00053 -0.00011 -0.00043 0.00017 -0.00016 0.00000 -0.00138 -0.00125 -0.00163 0.00031 0.00018 0.00037 0.00282 0.00206 0.00254 -0.00033 -0.00039 -0.00038 -0.00118 -0.00152 -0.00113 -0.00249 -0.00283 -0.00243 -0.00234 -0.00268 -0.00228 0.00193 0.00211 0.00221 0.00299 0.00318 0.00328 0.00282 0.00301 0.00310 -0.00019 -0.00054 -0.00038 0.00003 -0.00031 -0.00015 0.00002 -0.00033 -0.00017 0.00034 0.00043 0.00027 0.00039 0.00047 0.00031 0.00033 0.00041 0.00026 -0.00126 -0.00121 -0.00131 -0.00121 -0.00116 -0.00126 -0.00091 -0.00086 -0.00096 0.00521 0.00471 0.00508 0.00545 0.00496 0.00532 0.00505 0.00456 0.00492 -0.00004 -0.00003 0.00025 0.00015 0.00020 0.00011 0.00001 -0.00016 -0.00012 -0.00006 0.00003 0.00006 0.00018 -0.00005 -0.00004 -0.00003 0.00003 -0.00004 0.00018 -0.00011 -0.00005 0.00003 -0.00009 -0.00009 -0.00005 -0.00006 -0.00003 0.00007 0.00013 0.00013 -0.00009 -0.00020 -0.00018 0.00021 -0.00009 0.00005 0.00029 -0.00021 -0.00002 -0.00002 0.00003 -0.00014 0.00048 -0.00042 -0.00006 0.00015 -0.00011 -0.00013 -0.00002 0.00007 0.00010 0.00009 0.00013 0.00012 0.00017 -0.00007 -0.00011 -0.00023 -0.00020 -0.00034 -0.00002 0.00021 0.00009 0.00022 -0.00039 0.00056 -0.00023 0.00003 -0.00007 0.00010 0.00019 -0.00026 -0.00013 0.00014 0.00014 -0.00008 0.00059 -0.00002 0.00037 -0.00011 -0.00017 -0.00004 0.00061 0.00105 0.00118 -0.00235 -0.00240 -0.00235 0.00012 0.00040 0.00022 0.00004 0.00033 0.00015 0.00032 0.00060 0.00043 -0.00006 -0.00039 -0.00066 -0.00017 -0.00050 -0.00077 -0.00021 -0.00054 -0.00081 0.00004 -0.00003 -0.00001 -0.00009 -0.00015 -0.00013 -0.00026 -0.00032 -0.00030 0.00009 0.00028 -0.00014 0.00028 0.00047 0.00004 0.00007 0.00026 -0.00016 -0.00176 -0.00161 -0.00128 -0.00134 -0.00119 -0.00085 -0.00185 -0.00170 -0.00136 -0.00014 -0.00028 0.00007 -0.00048 -0.00062 -0.00027 -0.00004 -0.00018 0.00017 -0.00073 -0.00064 0.00041 -0.00006 -0.00001 0.00036 0.00000 -0.00018 -0.00015 0.00004 0.00008 0.00006 0.00015 0.00003 -0.00008 0.00001 0.00022 -0.00010 0.00049 -0.00009 -0.00002 0.00005 0.00009 -0.00003 0.00004 0.00017 0.00046 0.00010 0.00011 -0.00029 0.00025 -0.00099 0.00058 0.00036 0.00028 -0.00001 -0.00010 -0.00008 0.00004 -0.00012 -0.00006 0.00066 0.00007 -0.00070 0.00039 -0.00031 -0.00020 0.00005 -0.00011 -0.00026 0.00034 0.00018 -0.00002 0.00019 0.00027 0.00007 -0.00003 -0.00047 0.00016 -0.00049 0.00019 0.00005 -0.00011 0.00020 -0.00045 0.00035 -0.00030 0.00021 0.00004 0.00017 0.00072 -0.00037 -0.00056 0.00031 -0.00001 -0.00008 -0.00079 -0.00127 -0.00126 0.00020 0.00001 0.00033 0.00343 0.00311 0.00372 -0.00268 -0.00280 -0.00273 -0.00106 -0.00112 -0.00090 -0.00245 -0.00251 -0.00229 -0.00202 -0.00208 -0.00186 0.00186 0.00172 0.00155 0.00282 0.00268 0.00251 0.00260 0.00246 0.00229 -0.00016 -0.00057 -0.00039 -0.00006 -0.00047 -0.00028 -0.00024 -0.00065 -0.00047 0.00044 0.00071 0.00013 0.00066 0.00093 0.00036 0.00040 0.00067 0.00009 -0.00302 -0.00282 -0.00258 -0.00255 -0.00235 -0.00211 -0.00276 -0.00256 -0.00232 0.00507 0.00443 0.00515 0.00497 0.00434 0.00506 0.00501 0.00438 0.00509 2.77711 2.80411 2.75617 2.82110 2.92299 2.90428 2.08752 2.09184 2.92504 2.09081 2.08956 2.09346 2.90780 2.09349 2.09303 2.08342 2.09609 2.89719 2.91006 2.09581 2.08877 2.08603 2.08795 2.09014 2.08827 2.08757 1.97054 1.99856 1.94144 1.94055 1.91538 1.89720 1.88085 1.88660 1.92065 1.90366 1.92043 1.91071 1.93086 1.87683 1.94907 1.95789 1.79454 1.86653 1.93915 1.95844 1.91681 1.91825 1.93455 1.90809 1.90799 1.87761 1.94645 1.81997 1.90526 1.95953 1.92152 1.90812 1.84360 1.92120 1.88136 1.96863 1.92176 1.92387 1.93100 1.93073 1.92316 1.89576 1.89335 1.88880 1.92780 1.94614 1.92371 1.87974 1.89417 1.89077 -1.13396 0.96122 3.06884 -0.99616 -3.11471 1.13094 -1.13363 3.00150 0.85888 2.70677 -1.44633 0.65264 0.93820 -1.15812 3.07023 3.05532 0.95901 -1.09583 -1.14154 3.04534 0.99050 -0.93295 1.20963 -2.94300 -3.07522 -0.93265 1.19791 1.16731 -2.97331 -0.84275 -0.96440 1.13544 -3.07451 1.12764 -3.05571 -0.98247 -3.09024 -0.99041 1.08283 0.99129 3.02661 -1.12639 -1.11469 0.92062 3.05081 3.11734 -1.13053 0.99966 3.12635 -1.05519 1.03266 1.02706 3.12870 -1.06663 -1.13004 0.97160 3.05945 3.12613 1.03663 -1.06403 -1.10289 3.09079 0.99012 1.05304 -1.03647 -3.13713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000034 0.007663 0.002074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034506e-06 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 1 1 2 2 3 3 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 5 7 5 8 4 5 11 12 6 14 15 13 7 16 17 18 19 9 10 20 21 22 23 24 25 26 1.47 1.4842 1.4583 1.4929 1.5468 1.5367 1.1047 1.1071 1.5479 1.1064 1.1057 1.1078 1.5387 1.1078 1.1076 1.1025 1.1091 1.5332 1.5397 1.1091 1.1053 1.1039 1.1049 1.1061 1.105 1.1046 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 5 5 4 4 4 5 5 11 3 3 3 6 6 14 1 1 1 2 2 3 4 4 4 7 7 16 1 1 1 6 6 18 2 2 2 9 9 10 8 8 8 21 21 22 8 8 8 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 7 8 5 11 12 11 12 12 6 14 15 14 15 15 2 3 13 3 13 13 7 16 17 16 17 17 6 18 19 18 19 19 9 10 20 10 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.8776 114.503 111.23 111.2018 109.7294 108.7583 107.7311 108.0733 110.029 109.0726 110.0385 109.4803 110.6279 107.5415 111.6771 112.1411 102.8157 106.9841 111.0827 112.2282 109.8365 109.9048 110.8477 109.3405 109.3 107.5686 111.5246 104.2659 109.1483 112.2685 110.0964 109.3545 105.6211 110.1048 107.7828 112.7916 110.1149 110.2186 110.6637 110.6029 110.206 108.6069 108.4787 108.2105 110.4136 111.5271 110.2523 107.6829 108.5288 108.3376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 7 7 7 5 5 5 8 8 8 5 5 5 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 10 10 10 20 20 20 2 2 2 9 9 9 20 20 1 1 1 1 1 1 2 2 2 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 7 7 7 5 5 5 8 8 8 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 3 13 6 18 19 1 3 13 9 10 20 6 14 15 6 14 15 6 14 15 1 2 13 1 2 13 1 2 13 7 16 17 7 16 17 7 16 17 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 -64.9261 55.1465 175.9041 -57.0873 -178.4598 64.7791 -65.1484 171.7949 48.9974 155.2401 -82.7082 37.5501 53.8157 -66.2907 175.9631 175.197 55.0906 -62.6556 -65.2897 174.6039 56.8577 -53.5608 69.2076 -168.7105 -176.3591 -53.5906 68.4913 66.7326 -170.4989 -48.417 -55.2468 65.0886 -176.1343 64.6124 -175.0522 -56.275 -177.0443 -56.7089 62.0682 56.7719 173.3712 -64.5449 -63.9049 52.6944 174.7782 178.5877 -64.813 57.2709 179.2995 -60.2966 59.315 58.9923 179.3962 -60.9923 -64.5888 55.8152 175.4267 178.8241 59.1405 -61.2596 -63.4761 176.8403 56.4402 60.0475 -59.6361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,10,4,6,3,7,8,5,1,2/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;s3;s3;s5;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328208 0.000000 2.483812 2.354431 0.000000 2.891143 2.991239 1.533418 0.000000 1.426229 1.430010 1.531670 2.537150 0.000000 2.449149 3.561020 2.523170 1.533837 2.903525 0.000000 1.447028 2.927746 2.918782 2.504532 2.435579 1.529250 0.000000 2.864125 1.458362 3.727092 4.342623 2.451483 4.613311 3.567499 0.000000 4.005125 2.335479 4.639107 4.897297 3.652213 5.232554 4.255920 1.524418 0.000000 3.813041 2.429816 4.372049 5.354488 3.129090 5.789224 4.835577 1.526381 2.544745 0.000000 3.405235 2.495520 1.108214 2.176562 2.164208 3.480683 3.876656 3.890362 4.657032 4.314839 0.000000 2.868979 3.303756 1.106770 2.179644 2.159392 2.868307 3.430550 4.561496 5.628698 5.030052 1.779845 0.000000 1.980285 2.104997 2.237697 3.518176 1.109084 3.842476 3.304825 2.694642 4.118310 2.832113 2.669712 2.466096 0.000000 3.313477 2.761162 2.167614 1.109596 2.869898 2.176683 2.787201 4.055166 4.275152 5.180112 2.440599 3.082794 3.932909 0.000000 3.894097 3.988644 2.176426 1.104909 3.489746 2.180966 3.471854 5.388482 5.896688 6.315175 2.559416 2.464269 4.359803 1.775036 0.000000 2.738273 4.263634 2.812046 2.177062 3.282618 1.107377 2.170708 5.301927 6.116968 6.326380 3.847337 2.713172 4.001536 3.093796 2.502723 0.000000 3.404283 4.363685 3.487924 2.183168 3.923305 1.104777 2.175386 5.354280 5.732862 6.647822 4.327991 3.867354 4.909032 2.504065 2.530748 1.771216 0.000000 1.992092 3.867924 3.885494 3.486450 3.294367 2.208684 1.103285 4.245410 4.950444 5.474074 4.899923 4.211885 3.967832 3.835126 4.348344 2.493727 2.603280 0.000000 2.071666 2.652763 3.324205 2.801627 2.741985 2.197253 1.104340 3.122814 3.451982 4.568293 4.072319 4.089999 3.694348 2.629113 3.821272 3.104850 2.539918 1.815942 0.000000 2.406334 2.091671 4.014549 4.522287 2.577166 4.418249 3.117682 1.113294 2.195456 2.193804 4.448388 4.722799 2.780625 4.383041 5.616167 5.019822 5.144017 3.544399 2.779340 0.000000 4.748070 3.321661 5.658437 5.941302 4.545571 6.150890 5.030511 2.179194 1.093631 2.844938 5.699952 6.605996 4.872865 5.334349 6.961006 7.012110 6.620182 5.569352 4.210556 2.576854 0.000000 3.910126 2.563149 4.607063 4.516275 3.783234 4.707953 3.777531 2.170485 1.097039 3.493086 4.752660 5.637582 4.483552 3.791358 5.501481 5.685462 5.029524 4.451680 2.803256 2.526793 1.777547 0.000000 4.658799 2.580326 4.736029 5.035858 4.003345 5.660427 4.921378 2.175449 1.097750 2.796166 4.498615 5.765172 4.461775 4.307453 5.923779 6.567998 6.152937 5.747226 4.138993 3.109116 1.775163 1.759146 0.000000 4.652543 3.383450 5.443774 6.353045 4.151437 6.697159 5.613501 2.180599 2.768896 1.094707 5.392407 6.107362 3.840967 6.108232 7.341332 7.262761 7.502653 6.144325 5.249317 2.640725 2.630859 3.800678 3.071456 0.000000 3.608022 2.807211 4.279296 5.444093 2.984463 5.787215 4.856931 2.183469 3.497502 1.094695 4.333553 4.714450 2.327361 5.491773 6.373092 6.140897 6.746031 5.401022 4.832837 2.477635 3.813613 4.333052 3.828103 1.766651 0.000000 4.401562 2.597309 4.343805 5.392271 3.407459 6.099699 5.371218 2.173640 2.863524 1.097422 4.009076 5.028124 3.148491 5.151314 6.243616 6.661428 6.954512 6.149505 5.084632 3.097017 3.297790 3.830758 2.677782 1.769166 1.765557 0.000000 2.3804007 0.8247620 0.7865025 -9.88956 -9.88900 -9.88862 -9.87560 -9.87376 -0.97231 -0.90736 -0.72435 -0.70975 -0.67041 -0.61869 -0.57958 -0.57013 -0.52196 -0.48430 -0.45338 -0.44241 -0.41499 -0.40040 -0.38506 -0.38033 -0.37419 -0.34912 -0.34177 -0.33418 -0.32490 -0.31729 -0.30737 -0.30245 -0.28543 -0.28237 -0.27366 -0.22994 -0.20902 -0.20310 0.07660 0.08675 0.09172 0.10421 0.11136 0.12055 0.12204 0.12845 0.13718 0.14046 0.15026 0.16311 0.16839 0.17212 0.18130 0.18426 0.19224 0.19945 0.20560 0.20701 0.21449 0.22052 0.22420 0.23505 0.24517 0.25347 0.27937 0.28158 0.28691 0.30381 0.31214 0.31980 0.32633 0.34247 0.34775 0.37058 0.37833 0.39176 0.39822 0.40770 0.42073 0.43683 0.43985 0.47197 0.48307 0.48622 0.50194 0.55778 0.60880 0.62241 0.68523 0.83430 0.83970 0.85673 0.86297 0.88369 0.90663 0.91975 0.95305 0.97932 0.99460 1.00726 1.01536 1.04701 1.07072 1.07526 1.09980 1.10804 1.12315 1.13767 1.15217 1.17227 1.18839 1.20713 1.23401 1.28302 1.30218 1.33648 1.37786 1.44493 1.72367 1.82052 22.43715 22.50108 22.56078 22.59125 22.64419 22.65311 22.66543 22.67912 41.55647 41.57825 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 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 -18.75058 -18.74655 -9.97990 -9.93814 -9.93124 -9.88956 -9.88900 -9.88862 -9.87560 -9.87376 -0.97231 -0.90736 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0.52290 -0.82750 -0.01053 -0.06989 -0.31232 0.39963 0.17427 -1.01800 -0.33165 0.42967 -0.29556 -1.16569 -0.03253 -0.67180 -1.05885 -1.12540 -0.24463 -0.49997 -0.87942 0.29474 0.16128 -0.05673 0.25806 -0.63719 0.27531 0.14333 -0.19033 0.01550 0.31183 0.05169 0.01910 -0.01930 -0.09806 0.05146 -0.00644 0.05414 -0.12406 0.02947 0.00688 0.01386 -0.00352 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 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 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 1.13230 0.85943 0.94127 0.88091 1.23398 1.04529 1.17080 0.39523 0.20189 0.37475 1.13233 0.85940 0.93789 0.91509 1.04234 1.25356 1.14573 0.22219 0.41871 0.35768 1.17425 0.81421 0.72540 0.61945 0.88987 0.89286 0.89825 0.11618 0.15951 0.14549 1.17427 0.81429 0.72370 0.61583 0.90361 0.87465 0.88990 0.17087 0.10026 0.14693 1.17453 0.81402 0.76675 0.49253 0.83639 0.80382 0.85930 0.04856 0.06088 0.14298 1.17426 0.81428 0.72546 0.60526 0.88317 0.88686 0.90540 0.12853 0.11910 0.14115 1.17439 0.81417 0.74762 0.59931 0.86312 0.84039 0.89358 0.09971 0.11451 0.16750 1.17444 0.81411 0.74874 0.51088 0.76732 0.87003 0.91068 0.00467 0.06664 0.05716 1.17422 0.81426 0.72873 0.68066 0.92121 0.91965 0.88500 0.21930 0.21675 0.15907 1.17422 0.81431 0.72895 0.67103 0.90254 0.90298 0.92468 0.18299 0.18485 0.22398 0.50950 0.27022 0.51269 0.28583 0.52103 0.27173 0.51090 0.26758 0.51622 0.26633 0.51224 0.28114 0.51318 0.28692 0.51777 0.26830 0.51605 0.28564 0.51300 0.26770 0.51425 0.28290 0.51299 0.26252 0.51130 0.26465 0.51280 0.27195 0.51616 0.26332 0.51042 0.26068 0.2470 0.0963 -0.4117 0.4896 -57.3696 -60.0560 -65.6183 -0.3691 -1.9240 -1.6144 3.6451 0.9586 -4.6037 -0.3691 -1.9240 -1.6144 9.3319 12.5539 -1.8183 7.2763 6.7780 1.4039 2.6465 1.6668 2.5622 0.5003 -1512.7560 -420.6683 -332.3592 -5.6470 13.5701 8.4950 14.5523 11.1265 6.3567 -322.1982 -311.8954 -118.5725 7.8407 7.4948 5.0384 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:9,10,4,6,3,7,8,5,1,2/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;s3;s3;s5;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423015 0.000000 2.494980 2.407732 0.000000 2.937252 2.993441 1.546784 0.000000 1.469969 1.458281 1.536690 2.544679 0.000000 2.499226 3.587850 2.535500 1.547942 2.939709 0.000000 1.484212 2.970052 2.927092 2.525872 2.461718 1.538659 0.000000 3.003029 1.492893 3.786770 4.411888 2.482164 4.729608 3.709755 0.000000 4.104169 2.410814 4.792099 5.033819 3.715129 5.344652 4.348020 1.533177 0.000000 4.011758 2.485870 4.417194 5.396265 3.203923 5.918110 5.015158 1.539676 2.559322 0.000000 3.431212 2.584588 1.104665 2.201983 2.161821 3.506227 3.916381 3.961139 4.891979 4.318473 0.000000 2.779563 3.353668 1.107050 2.184998 2.150156 2.817739 3.348273 4.596289 5.745502 5.089574 1.790148 0.000000 2.027407 2.125077 2.208288 3.515644 1.107776 3.894137 3.352589 2.683559 4.142563 2.890237 2.588396 2.446537 0.000000 3.344349 2.701413 2.176020 1.106391 2.831209 2.182313 2.799494 4.081101 4.394600 5.156622 2.499505 3.091372 3.879398 0.000000 3.938265 3.987198 2.187964 1.105705 3.501452 2.196513 3.493833 5.447030 6.037441 6.332445 2.561890 2.503684 4.358362 1.784406 0.000000 2.780707 4.316695 2.819230 2.188841 3.343219 1.107811 2.173417 5.431139 6.232815 6.487662 3.845188 2.649364 4.089028 3.098479 2.515971 0.000000 3.447330 4.353383 3.506463 2.200755 3.943225 1.107627 2.172757 5.446140 5.808825 6.746626 4.366395 3.840566 4.948402 2.510314 2.564269 1.787412 0.000000 2.055440 3.934556 3.906017 3.503062 3.359417 2.206496 1.102494 4.424535 5.025462 5.727016 4.943407 4.136234 4.079359 3.835978 4.363525 2.497747 2.572958 0.000000 2.124351 2.671283 3.340411 2.807041 2.752555 2.184094 1.109089 3.270537 3.548637 4.734254 4.140553 4.031937 3.723740 2.625336 3.825475 3.094286 2.495055 1.804452 0.000000 2.534600 2.114285 4.048188 4.633326 2.567143 4.598286 3.329605 1.109099 2.179521 2.186561 4.476020 4.693863 2.692667 4.470828 5.718913 5.193833 5.327331 3.810589 3.028579 0.000000 4.851752 3.393697 5.792213 6.097233 4.592098 6.303691 5.170611 2.183682 1.105344 2.814375 5.899244 6.691684 4.859748 5.486773 7.119982 7.156762 6.757349 5.704260 4.382835 2.557597 0.000000 3.958470 2.657381 4.817079 4.733553 3.849433 4.838980 3.831196 2.181789 1.103856 3.515142 5.080314 5.782801 4.499822 4.034003 5.740073 5.800798 5.131304 4.433995 2.867711 2.499395 1.794133 0.000000 4.763721 2.643518 4.905500 5.126232 4.087346 5.714520 4.963973 2.177495 1.104851 2.822906 4.775047 5.933501 4.536508 4.354890 6.018410 6.646568 6.143903 5.773186 4.150443 3.095976 1.793497 1.789263 0.000000 4.733477 3.448583 5.463580 6.399118 4.154264 6.788197 5.729548 2.186770 2.848002 1.106065 5.418094 6.098195 3.783346 6.133230 7.372365 7.356183 7.582742 6.310679 5.395473 2.531967 2.655358 3.845396 3.234535 0.000000 3.806410 2.754461 4.133313 5.345218 2.954665 5.857877 5.038321 2.200079 3.521800 1.105040 4.056667 4.594992 2.286025 5.325904 6.226446 6.252465 6.801769 5.718781 5.000039 2.545593 3.841896 4.361010 3.819030 1.785219 0.000000 4.722773 2.751797 4.593533 5.545770 3.669362 6.314679 5.607641 2.183615 2.789695 1.104601 4.236871 5.350756 3.453974 5.186649 6.380345 6.944994 7.100997 6.439177 5.249662 3.103038 3.126566 3.807764 2.601389 1.794443 1.791456 0.000000 2.3355338 0.7961042 0.7480281 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4146 LenP2D= 14487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.79D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.026259196959 -464.098686129018 -0.072426932059 -464.268392236430 -0.169706107412 -464.271032867899 -0.002640631468 -464.274364890242 -0.003332022343 -464.274431027894 -0.000066137652 -464.274444356125 -0.000013328231 -464.274654710286 -0.000210354161 -464.274654949995 -0.000000239709 -464.274654955967 -0.000000005972 -464.274655001865 -0.000000045898 -464.274655004179 -0.000000002314 -464.274655004259 -0.000000000079 -464.274655004285 -0.000000000027 -464.274655004287 -0.000000000002 -464.274655004 15 4.623577560282e+02 -2.283024814763e+03 7.566255168239e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.71714258e-02 3.78827050e-02 -1.61964214e-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 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 0.003229377 0.001035116 0.028353050 0.001455598 -0.007188965 -0.018704229 0.000758935 -0.012683326 0.003655166 0.001001953 -0.000131780 -0.008971286 -0.002782221 -0.008921842 0.000173851 0.006852720 0.005074149 -0.001707527 0.004324144 0.007472119 0.002236762 -0.004163621 0.003557246 -0.002413649 -0.002118716 0.004394266 -0.001282726 -0.003969589 -0.001508288 0.003572409 -0.000932580 0.001585388 0.002813999 0.000845981 0.001335691 0.000920616 0.002197735 -0.005262793 -0.002458903 0.000490970 0.000507611 0.001916233 0.000415137 -0.000985437 0.000096700 -0.001278779 -0.000210854 0.001631380 -0.000231333 0.001983784 -0.001304382 0.002453499 0.003816138 -0.005484576 0.002694304 0.004032276 -0.004975350 -0.004004319 -0.000625812 -0.001983588 -0.006223147 0.004259155 0.001898120 0.003694314 0.003707125 -0.000265158 -0.001415486 -0.005237332 -0.001118070 -0.005942138 0.004013677 0.002097624 0.002228511 -0.001931814 0.006567013 0.000418751 -0.002085499 -0.005263478 0.028353050 0.005378367 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.281443911767 -464.281599162654 -0.000155250887 -464.281598978790 0.000000183864 -464.281663651832 -0.000064673042 -464.281663655444 -0.000000003612 -464.281663872000 -0.000000216556 -464.281663907980 -0.000000035979 -464.281663909672 -0.000000001692 -464.281663909770 -0.000000000098 -464.281663909782 -0.000000000013 -464.281663909787 -0.000000000004 -464.281663910 11 4.619181357422e+02 -2.264784692522e+03 7.478185808743e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.753306 -18.752971 -9.981588 -9.942301 -9.931316 -9.890690 -9.890434 -9.889357 -9.882085 -9.880163 -0.949886 -0.893815 -0.719854 -0.704415 -0.669265 -0.617070 -0.574690 -0.563520 -0.520395 -0.484475 -0.447606 -0.436170 -0.409130 -0.399412 -0.384580 -0.374448 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15.961117 15.960899 15.959166 15.957839 15.956655 15.958306 15.956522 15.956218 2.339222 2.621908 1.472684 1.479669 1.581899 1.357405 1.553141 1.584976 1.469926 1.372947 1.182240 1.288255 1.241047 1.090474 1.138223 1.224805 1.244296 1.220292 1.182813 1.028235 1.381243 1.325461 1.385029 1.468402 1.305510 1.354257 1.536041 2.065750 2.251250 2.310059 1.935043 1.982767 1.069213 1.157818 1.165927 1.310494 1.123065 1.268974 1.176973 1.295843 1.466459 1.424106 1.461377 1.072533 1.222109 1.377018 1.287015 1.121085 1.314949 1.376272 1.187455 1.344491 1.430578 1.392168 1.371114 1.390468 1.590189 1.376634 1.394063 1.597613 1.449056 1.697763 1.460443 1.406249 1.464835 1.678745 1.961949 1.900011 1.625514 1.885181 2.177914 2.744788 2.217430 2.177914 2.411511 2.286744 1.855376 1.855151 1.793188 1.843519 2.395520 2.578647 2.824863 2.627441 2.863292 2.997524 2.844852 2.943625 3.077279 3.002340 2.831677 3.002623 2.862231 2.853978 2.614184 2.737671 2.698702 2.683046 2.609416 2.617566 2.655210 2.775225 2.834380 2.827466 2.892388 2.859803 2.740231 2.863467 2.736791 2.946375 5.289720 5.187570 57.407278 57.414133 57.408327 57.401365 57.386614 57.388520 57.387919 57.370857 105.844117 105.848400 4.619181357422D+02 PT728.300S Tue Mar 6 20:59:15 2018 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 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 -0.235851 -0.284915 -0.435467 -0.414301 0.000238 -0.383470 -0.314294 0.075331 -0.718841 -0.710534 0.220279 0.201476 0.207241 0.221521 0.217455 0.206621 0.199900 0.213936 0.198306 0.219300 0.202851 0.224496 0.224050 0.215252 0.220521 0.228901 0.00000 -9.89069 -9.89043 -9.88936 -9.88208 -9.88016 -0.94989 -0.89382 -0.71985 -0.70441 -0.66927 -0.61707 -0.57469 -0.56352 -0.52039 -0.48448 -0.44761 -0.43617 -0.40913 -0.39941 -0.38458 -0.37445 -0.36774 -0.34949 -0.34262 -0.33588 -0.32146 -0.31659 -0.30777 -0.30335 -0.28575 -0.28275 -0.27361 -0.23500 -0.20890 -0.20350 0.06676 0.07648 0.08943 0.10017 0.10894 0.11791 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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 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 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 1.13242 0.85933 0.94787 0.90212 1.21993 1.04856 1.13633 0.39350 0.23646 0.37500 1.13241 0.85934 0.94213 0.92996 1.01501 1.26706 1.12558 0.22921 0.43601 0.36157 1.17426 0.81421 0.72569 0.62332 0.88400 0.89131 0.89782 0.11060 0.15963 0.14192 1.17429 0.81429 0.72356 0.62146 0.90205 0.86943 0.88701 0.17104 0.09920 0.14495 1.17460 0.81399 0.76457 0.51705 0.83511 0.79026 0.84352 0.05758 0.07752 0.12823 1.17429 0.81428 0.72554 0.60880 0.87991 0.87979 0.90358 0.12952 0.11276 0.15523 1.17442 0.81417 0.74520 0.61322 0.85904 0.84879 0.87105 0.10451 0.12494 0.15325 1.17449 0.81410 0.74777 0.52265 0.74952 0.86980 0.90885 0.00439 0.06374 0.07209 1.17425 0.81429 0.72727 0.68871 0.91461 0.91057 0.88690 0.20903 0.20851 0.16524 1.17425 0.81434 0.72797 0.67702 0.89484 0.89523 0.92048 0.17788 0.17412 0.22533 0.51123 0.27209 0.51173 0.28720 0.52070 0.27534 0.51160 0.26524 0.51570 0.27080 0.51235 0.28164 0.51212 0.28923 0.51760 0.26927 0.51322 0.28811 0.51523 0.26876 0.50899 0.29019 0.51022 0.26584 0.50861 0.27051 0.50833 0.28327 0.51170 0.27173 0.50868 0.26993 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 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 -0.251527 -0.298280 -0.422775 -0.407270 -0.002423 -0.383690 -0.308582 0.072605 -0.699378 -0.681471 0.216676 0.201073 0.203955 0.223162 0.213496 0.206006 0.198647 0.213124 0.198665 0.216004 0.200813 0.223936 0.220876 0.208402 0.216572 0.221384 0.00000 -2.18529051e-03 1.36643769e-02 -1.74057325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0056 0.0347 -0.4424 0.4438 -56.6646 -59.9761 -65.9435 -0.3596 -2.1366 -2.1211 4.1968 0.8852 -5.0821 -0.3596 -2.1366 -2.1211 5.8231 12.7177 -2.4337 7.5440 7.5810 1.6760 1.2006 0.6374 2.3748 -0.2013 -1583.4398 -439.1593 -322.1989 -8.5646 5.3790 7.9019 17.4151 3.6820 8.9026 -337.6281 -319.8708 -121.0782 10.4617 4.6303 4.1258 0 -464.2816639 2.539E-9 6.55E-5 3.1202438,0.6581554,-3.7783992,-0.2673823,-1.5885176,-1.5769651 C01 [X(C8H16O2)] -0.0021853 0.0136644 -0.1740573 @ -0.000030722 -0.000021013 -0.000172483 -0.000070617 -0.000103534 -0.000140845 0.000137163 -0.000094646 0.000019087 -0.000024157 0.000022095 0.000039248 0.000084425 0.000185713 0.000202286 0.000067934 -0.000002959 -0.000062710 -0.000081568 -0.000151980 0.000169542 0.000047967 0.000153117 -0.000024959 0.000058337 0.000059868 0.000016810 -0.000141114 -0.000014930 0.000086180 -0.000057476 0.000046067 -0.000014978 -0.000008403 0.000011945 -0.000036059 0.000047276 -0.000014324 0.000019392 -0.000005655 -0.000005974 -0.000005935 0.000009164 -0.000022690 -0.000000212 -0.000012807 -0.000004766 0.000022421 -0.000010232 -0.000029294 -0.000002954 -0.000020553 0.000020486 -0.000016720 -0.000024256 0.000042902 -0.000033537 0.000010729 -0.000002191 -0.000024744 -0.000007461 -0.000034341 0.000025704 -0.000001866 0.000018490 0.000000316 0.000009717 -0.000035751 -0.000008160 -0.000022827 -0.000021705 -0.000018975 0.000024792 0.000019512 0.000003830 0.000022210 -0.000020095 -0.000041544 128.08440000000002 AuxInfo=1/0/N:9,10,4,6,3,7,8,5,1,2/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;s3;s3;s5;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000263170 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,4,6,3,7,8,5,1,2/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;s3;s3;s5;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21799.inp" -scrdir="/scratch/" chk=000263170-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000263170 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 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 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 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 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| 0.000406 0.000110 0.094754 0.033904 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.524005e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 590.7662995574 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,4,6,3,7,8,5,1,2/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;s3;s3;s5;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423015 0.000000 2.494980 2.407732 0.000000 2.937252 2.993441 1.546784 0.000000 1.469969 1.458282 1.536689 2.544679 0.000000 2.499226 3.587850 2.535500 1.547942 2.939708 0.000000 1.484212 2.970052 2.927092 2.525872 2.461718 1.538658 0.000000 3.003029 1.492892 3.786770 4.411888 2.482164 4.729607 3.709755 0.000000 4.104169 2.410814 4.792099 5.033819 3.715130 5.344652 4.348021 1.533177 0.000000 4.011758 2.485870 4.417194 5.396265 3.203923 5.918110 5.015158 1.539677 2.559322 0.000000 3.431212 2.584589 1.104666 2.201983 2.161821 3.506227 3.916381 3.961138 4.891979 4.318473 0.000000 2.779563 3.353669 1.107051 2.184999 2.150156 2.817738 3.348272 4.596289 5.745503 5.089575 1.790148 0.000000 2.027408 2.125077 2.208288 3.515644 1.107776 3.894136 3.352589 2.683559 4.142563 2.890237 2.588395 2.446537 0.000000 3.344349 2.701414 2.176020 1.106391 2.831209 2.182314 2.799494 4.081100 4.394600 5.156622 2.499505 3.091372 3.879398 0.000000 3.938265 3.987199 2.187964 1.105705 3.501452 2.196514 3.493833 5.447029 6.037441 6.332445 2.561890 2.503684 4.358362 1.784406 0.000000 2.780707 4.316695 2.819230 2.188841 3.343220 1.107812 2.173417 5.431139 6.232815 6.487663 3.845188 2.649363 4.089028 3.098479 2.515972 0.000000 3.447330 4.353383 3.506463 2.200755 3.943225 1.107628 2.172757 5.446140 5.808826 6.746626 4.366395 3.840565 4.948402 2.510315 2.564269 1.787412 0.000000 2.055440 3.934556 3.906016 3.503062 3.359416 2.206496 1.102493 4.424535 5.025462 5.727016 4.943406 4.136233 4.079359 3.835977 4.363524 2.497747 2.572957 0.000000 2.124351 2.671284 3.340411 2.807042 2.752556 2.184094 1.109089 3.270537 3.548638 4.734255 4.140553 4.031937 3.723740 2.625336 3.825475 3.094287 2.495054 1.804451 0.000000 2.534600 2.114285 4.048187 4.633327 2.567143 4.598286 3.329606 1.109100 2.179521 2.186561 4.476019 4.693863 2.692666 4.470829 5.718914 5.193834 5.327331 3.810589 3.028579 0.000000 4.851752 3.393697 5.792212 6.097233 4.592098 6.303691 5.170611 2.183681 1.105344 2.814374 5.899244 6.691684 4.859748 5.486773 7.119982 7.156763 6.757349 5.704260 4.382835 2.557596 0.000000 3.958469 2.657380 4.817079 4.733553 3.849433 4.838979 3.831196 2.181789 1.103856 3.515142 5.080314 5.782801 4.499822 4.034002 5.740073 5.800798 5.131304 4.433994 2.867710 2.499395 1.794133 0.000000 4.763721 2.643518 4.905501 5.126233 4.087347 5.714520 4.963974 2.177495 1.104851 2.822906 4.775047 5.933502 4.536508 4.354890 6.018410 6.646569 6.143903 5.773186 4.150444 3.095976 1.793497 1.789263 0.000000 4.733476 3.448583 5.463580 6.399119 4.154264 6.788197 5.729548 2.186771 2.848002 1.106065 5.418094 6.098195 3.783345 6.133230 7.372365 7.356183 7.582742 6.310678 5.395474 2.531966 2.655357 3.845395 3.234535 0.000000 3.806410 2.754460 4.133312 5.345218 2.954665 5.857876 5.038321 2.200078 3.521800 1.105040 4.056666 4.594992 2.286024 5.325904 6.226446 6.252465 6.801769 5.718780 5.000039 2.545592 3.841895 4.361009 3.819030 1.785219 0.000000 4.722773 2.751798 4.593534 5.545771 3.669363 6.314679 5.607642 2.183615 2.789695 1.104601 4.236871 5.350757 3.453974 5.186650 6.380345 6.944995 7.100997 6.439178 5.249663 3.103038 3.126565 3.807764 2.601390 1.794444 1.791456 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,4,6,3,7,8,5,1,2/E:(1,2)/rA:26OOCCCCCCCCHHHHHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1s6;s2;s8;s8;s3;s3;s5;s4;s4;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3355339 0.7961041 0.7480280 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= 4278 NPrTT= 21168 LenC2= 4146 LenP2D= 14487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.79D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.044406971540 -464.113540371259 -0.069133399719 -464.274825498412 -0.161285127152 -464.277332752455 -0.002507254044 -464.281418912262 -0.004086159806 -464.281485391408 -0.000066479146 -464.281500968833 -0.000015577426 -464.281502323019 -0.000001354185 -464.281639912627 -0.000137589608 -464.281640230896 -0.000000318269 -464.281640201591 0.000000029304 -464.281640243149 -0.000000041558 -464.281640243869 -0.000000000719 -464.281640243962 -0.000000000093 -464.281640243969 -0.000000000007 -464.281640244 15 4.619182072755e+02 -2.264784886449e+03 7.478187393723e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 7.95D+01 2.00D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 1.57D+01 4.49D-01. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 4.49D-02 2.41D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 8.98D-06 3.27D-04. 33 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 4.56D-10 2.98D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 2.36D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 348 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.457 -1.152 88.555 -0.240 0.685 79.680 145.478 -1.137 136.544 2.219 0.491 136.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT795.900S Tue Mar 6 21:03:08 2018 -18.75331 -18.75294 -9.98159 -9.94229 -9.93132 -9.89069 -9.89044 -9.88936 -9.88209 -9.88015 -0.94988 -0.89381 -0.71985 -0.70441 -0.66927 -0.61707 -0.57469 -0.56352 -0.52039 -0.48448 -0.44760 -0.43618 -0.40913 -0.39941 -0.38458 -0.37444 -0.36774 -0.34948 -0.34262 -0.33588 -0.32146 -0.31659 -0.30777 -0.30334 -0.28575 -0.28275 -0.27361 -0.23500 -0.20889 -0.20350 0.06675 0.07649 0.08943 0.10017 0.10894 0.11790 0.12020 0.12525 0.13234 0.13847 0.14886 0.15758 0.16641 0.16895 0.17407 0.17881 0.18427 0.18958 0.20006 0.20433 0.21030 0.21363 0.22037 0.23038 0.23630 0.24635 0.27595 0.27944 0.28536 0.29762 0.30600 0.31379 0.32506 0.33959 0.34412 0.35983 0.36376 0.38588 0.38834 0.40548 0.41082 0.43132 0.43409 0.46011 0.47733 0.48203 0.49561 0.56107 0.59587 0.61705 0.68469 0.82598 0.83270 0.85976 0.86457 0.88118 0.90858 0.91106 0.94833 0.98806 0.99166 1.00278 1.01161 1.03642 1.05690 1.07217 1.09398 1.10948 1.11452 1.13223 1.15112 1.17522 1.18523 1.19467 1.22301 1.27235 1.28501 1.34158 1.35824 1.45696 1.69918 1.80955 22.43927 22.49702 22.55713 22.59393 22.63571 22.64503 22.66333 22.67081 41.53813 41.57157 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 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 -0.251518 -0.298318 -0.422953 -0.407468 -0.002227 -0.383382 -0.308884 0.072675 -0.699199 -0.681666 0.216726 0.201123 0.203904 0.223231 0.213529 0.205943 0.198617 0.213184 0.198762 0.216003 0.200773 0.223882 0.220818 0.208439 0.216597 0.221409 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 -0.251518 -0.298318 -0.005103 0.029292 0.201677 0.021178 0.103061 0.288677 -0.053725 -0.035221 0.00000 9.79968510e-04 4.23148681e-02 1.69263560e-01 1.06457233e+02 -1.15153779e+00 8.85549547e+01 -2.40322565e-01 6.85312519e-01 7.96800742e+01 -25.3138 -14.7709 0.0008 0.0009 0.0009 14.8491 31.7177 67.2217 110.5772 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 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 29.1475 66.6492 110.4937 166.6518 186.7718 215.4285 241.4481 264.7253 330.6437 382.4227 400.2389 420.0046 445.3545 499.1712 538.9549 650.4465 762.7050 780.3530 821.7801 847.7726 870.1355 884.5782 916.6673 926.5319 937.0627 943.2893 1005.6935 1021.0404 1050.3717 1102.6325 1107.6540 1123.9018 1150.4033 1170.7141 1177.9687 1185.7678 1253.3667 1270.7038 1294.2232 1322.1185 1335.0307 1340.3913 1344.1574 1349.3925 1356.2402 1363.7408 1377.2790 1391.8748 1444.8870 1453.9462 1456.2769 1460.0672 1463.4878 1471.0530 1474.8054 1485.1294 2978.6737 2980.5928 2980.8274 2986.5858 2987.6463 2993.2547 2997.0280 3009.6725 3040.7873 3056.9340 3070.5872 3074.9346 3080.2401 3083.8877 3089.7009 3093.8556 2.7033 3.3939 3.0612 3.2491 1.0395 1.5956 1.7687 1.8160 1.8916 2.2439 3.1961 3.3812 2.7661 2.4193 3.0958 2.9199 3.7750 2.4209 1.9016 2.8371 2.6706 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