Gaussian 09 GINC-KIMIK2033 CBGUSER 000196134 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 183.07030319999996 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,11,1,6,3,4,5,2/rA:26FOOOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s7;s1s8;s2s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29880.inp" -scrdir="/scratch/" chk=000196134.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 000196134 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 19 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 10 9 11 7 21 8 22 11 13 12 23 8 9 14 10 15 12 16 11 17 18 19 20 24 25 26 1.3716 1.4423 1.4508 1.4173 0.9924 1.4267 0.9827 1.4163 1.4484 1.4287 0.9804 1.5519 1.5478 1.1144 1.543 1.1161 1.5403 1.1114 1.5466 1.1216 1.1064 1.1084 1.1048 1.0972 1.0948 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 11 12 3 3 3 8 8 9 4 4 4 7 7 10 2 2 2 7 7 12 1 1 1 8 8 11 2 2 2 5 5 10 6 6 6 9 9 19 5 5 5 24 24 25 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 21 22 13 23 8 9 14 9 14 14 7 10 15 10 15 15 7 12 16 12 16 16 8 11 17 11 17 17 5 10 18 10 18 18 9 19 20 19 20 20 24 25 26 25 26 26 116.237 110.2466 110.6062 114.9265 110.3862 112.9524 109.7451 102.8867 107.6583 110.1462 113.5262 104.9469 110.1526 108.7402 111.3402 110.0976 111.3443 107.5608 103.0859 109.8824 112.9727 112.2514 110.6204 108.0503 106.9775 106.5464 113.5251 110.8821 110.5091 102.8783 113.0454 107.7982 103.4611 113.0841 115.8598 108.6532 104.1825 111.2078 110.6097 112.0143 109.8932 102.1018 110.0612 110.1337 111.0863 111.2264 111.8217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 21 21 21 22 22 22 13 13 13 11 11 11 23 23 23 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 4 4 4 7 7 7 15 15 15 2 2 2 7 7 7 16 16 16 1 1 1 8 8 8 17 17 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 13 13 13 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 7 12 16 5 10 18 8 9 14 7 10 15 2 10 18 24 25 26 9 19 20 4 10 15 4 10 15 4 10 15 2 12 16 2 12 16 2 12 16 1 11 17 1 11 17 1 11 17 6 19 20 6 19 20 6 19 20 2 5 18 2 5 18 2 5 18 62.891 -177.5153 -59.5753 -161.0845 -50.1829 79.1921 67.1179 -53.0151 -174.1586 174.8487 -65.2055 57.0651 -67.6664 174.453 48.3284 176.8408 58.8053 -64.9307 82.9474 -159.1154 -40.7872 54.7416 -64.4107 171.5988 176.0631 56.9108 -67.0796 -59.6738 -178.8261 57.1835 59.1332 -53.9514 -179.8765 -64.1707 -177.2553 56.8196 173.6339 60.5494 -65.3757 80.5414 -160.9807 -35.8768 -163.4602 -44.9822 80.1217 -40.1786 78.2994 -156.5968 158.8787 45.0987 -77.8695 -85.3371 160.8828 37.9146 41.4578 -72.3222 164.7096 158.6459 -90.8129 33.5227 39.5518 150.0929 -85.5715 -85.7518 24.7893 149.1249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 156 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= 5460 NPrTT= 27807 LenC2= 5151 LenP2D= 17713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.11D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00411 0.00518 0.00882 0.01035 0.01245 0.01369 0.01486 0.02330 0.02769 0.03193 0.04113 0.04401 0.04758 0.04922 0.05249 0.05385 0.05768 0.05894 0.06092 0.06586 0.07056 0.07260 0.08399 0.09024 0.09560 0.10075 0.10615 0.11203 0.11558 0.11966 0.13555 0.14262 0.15725 0.15994 0.16052 0.16064 0.16390 0.16652 0.17459 0.18664 0.19225 0.20811 0.21408 0.25594 0.26204 0.26756 0.27363 0.27786 0.28643 0.31451 0.31959 0.32218 0.32458 0.32771 0.32923 0.33183 0.34001 0.34231 0.34386 0.34998 0.36055 0.38626 0.40236 0.41343 0.42341 0.42637 0.45400 0.47357 0.48924 0.50944 0.52130 RFO step: Lambda=-1.11182025D-07. 1 2 0.00084997 0.00000060 0.00000052 0.00000005 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 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 2.78412 2.81574 2.82346 2.78190 1.87926 2.75124 1.87430 2.67742 2.78755 2.76106 1.88482 2.91725 2.92131 2.08012 2.90599 2.10889 2.93890 2.09964 2.90055 2.08685 2.11169 2.08024 2.09581 2.07779 2.08593 2.09498 1.96218 1.88022 1.89066 1.99036 1.86522 1.99245 1.90078 1.82631 1.89725 1.90192 1.94527 1.90234 1.94700 1.92607 1.96053 1.86394 1.86193 1.87157 1.84336 1.91466 1.95825 1.91941 1.95307 1.85206 1.89816 1.85755 1.96151 1.96021 1.92872 1.88618 1.89518 1.88770 1.89100 1.96264 1.93940 1.97306 1.83840 1.94813 1.93208 1.87562 1.89595 1.84010 1.93106 1.93019 1.92560 1.91574 1.91984 1.16328 -3.02845 -0.92072 -3.12145 -1.07376 1.03262 1.25728 -0.86640 -2.94824 3.13114 -0.97715 1.08945 -1.25002 2.98279 0.83230 -3.08369 1.11765 -1.01404 1.11170 -3.05971 -1.00532 0.98706 -1.17988 3.06786 3.11268 0.94575 -1.08970 -1.04728 3.06897 1.03352 1.12431 -0.89208 -3.07792 -1.05627 -3.07266 1.02468 3.13038 1.11399 -1.07186 1.18788 -3.02273 -0.83495 -2.95336 -0.88078 1.30699 -0.91670 1.15587 -2.93953 -2.46949 1.75592 -0.31199 -0.43606 -2.49383 1.72144 1.73120 -0.32658 -2.39449 2.94855 -1.29003 0.87444 0.90325 2.94785 -1.17087 -1.30163 0.74297 2.90744 -0.00013 0.00000 0.00008 0.00003 0.00003 -0.00003 0.00000 -0.00003 -0.00002 -0.00013 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00004 -0.00003 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00000 -0.00013 -0.00005 -0.00002 0.00004 -0.00001 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00006 -0.00003 0.00010 0.00000 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00009 -0.00005 0.00001 0.00004 -0.00007 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00010 0.00001 0.00004 0.00003 0.00003 -0.00015 -0.00009 -0.00008 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00057 -0.00050 -0.00055 0.00012 0.00012 0.00012 0.00005 0.00005 0.00005 0.00006 0.00006 0.00007 -0.00008 -0.00005 -0.00012 -0.00001 0.00003 -0.00004 -0.00006 -0.00003 -0.00009 -0.00005 -0.00004 -0.00008 -0.00006 -0.00005 -0.00009 -0.00007 -0.00006 -0.00010 0.00099 0.00096 0.00101 0.00096 0.00094 0.00099 0.00095 0.00093 0.00098 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00030 0.00007 0.00019 0.00007 0.00007 -0.00007 0.00000 -0.00001 -0.00004 -0.00024 0.00003 0.00001 -0.00007 -0.00001 0.00004 0.00003 0.00002 -0.00002 0.00006 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 -0.00011 -0.00013 -0.00004 0.00002 -0.00006 -0.00016 0.00013 0.00020 -0.00005 0.00003 -0.00015 0.00003 0.00008 0.00003 -0.00026 0.00005 0.00007 -0.00003 -0.00004 -0.00005 0.00004 -0.00004 0.00011 0.00010 -0.00016 0.00008 0.00007 -0.00007 -0.00002 -0.00009 0.00024 -0.00016 0.00002 0.00006 -0.00006 0.00000 -0.00009 0.00015 0.00002 -0.00003 -0.00005 0.00004 0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00011 -0.00010 -0.00002 0.00042 0.00052 0.00050 0.00118 0.00125 0.00126 0.00055 0.00029 0.00045 -0.00020 -0.00044 -0.00042 -0.00047 -0.00047 -0.00047 -0.00068 -0.00072 -0.00075 0.00050 0.00056 0.00058 0.00052 0.00058 0.00061 0.00032 0.00038 0.00041 -0.00078 -0.00073 -0.00087 -0.00063 -0.00058 -0.00072 -0.00054 -0.00049 -0.00063 0.00008 -0.00001 -0.00003 -0.00001 -0.00010 -0.00013 -0.00005 -0.00014 -0.00016 0.00046 0.00057 0.00063 0.00042 0.00053 0.00059 0.00049 0.00059 0.00065 -0.00022 -0.00019 -0.00014 -0.00028 -0.00025 -0.00020 -0.00022 -0.00019 -0.00014 -0.00032 0.00008 0.00020 0.00009 0.00007 -0.00008 -0.00001 -0.00002 -0.00005 -0.00027 0.00005 -0.00001 -0.00010 -0.00001 0.00004 0.00003 0.00009 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00001 -0.00009 -0.00011 -0.00004 0.00002 -0.00019 -0.00020 0.00011 0.00024 -0.00006 0.00009 -0.00016 0.00002 0.00009 0.00005 -0.00026 0.00004 0.00008 -0.00003 -0.00005 -0.00006 -0.00002 -0.00007 0.00021 0.00010 -0.00014 0.00010 0.00005 -0.00008 -0.00003 -0.00009 0.00023 -0.00016 0.00002 0.00006 -0.00006 0.00009 -0.00014 0.00016 0.00006 -0.00009 -0.00007 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00014 -0.00020 -0.00001 0.00046 0.00056 0.00053 0.00103 0.00117 0.00118 0.00054 0.00028 0.00046 -0.00022 -0.00046 -0.00044 -0.00047 -0.00047 -0.00048 -0.00125 -0.00122 -0.00131 0.00062 0.00068 0.00070 0.00057 0.00063 0.00066 0.00039 0.00045 0.00047 -0.00086 -0.00078 -0.00099 -0.00063 -0.00055 -0.00076 -0.00060 -0.00052 -0.00072 0.00003 -0.00004 -0.00011 -0.00007 -0.00015 -0.00021 -0.00012 -0.00020 -0.00026 0.00145 0.00153 0.00164 0.00138 0.00146 0.00157 0.00144 0.00152 0.00163 -0.00022 -0.00018 -0.00013 -0.00028 -0.00025 -0.00020 -0.00019 -0.00016 -0.00011 2.78380 2.81582 2.82366 2.78199 1.87933 2.75115 1.87429 2.67740 2.78750 2.76079 1.88487 2.91724 2.92121 2.08011 2.90603 2.10892 2.93900 2.09961 2.90060 2.08685 2.11168 2.08024 2.09585 2.07780 2.08595 2.09499 1.96209 1.88011 1.89062 1.99038 1.86503 1.99225 1.90089 1.82654 1.89718 1.90201 1.94510 1.90236 1.94708 1.92611 1.96027 1.86398 1.86200 1.87155 1.84331 1.91460 1.95823 1.91935 1.95327 1.85216 1.89802 1.85765 1.96156 1.96013 1.92869 1.88609 1.89541 1.88755 1.89102 1.96271 1.93934 1.97315 1.83826 1.94829 1.93214 1.87553 1.89587 1.84012 1.93109 1.93017 1.92558 1.91573 1.91984 1.16314 -3.02865 -0.92073 -3.12099 -1.07321 1.03315 1.25830 -0.86524 -2.94706 3.13168 -0.97686 1.08991 -1.25024 2.98233 0.83186 -3.08416 1.11718 -1.01452 1.11045 -3.06093 -1.00662 0.98767 -1.17920 3.06856 3.11326 0.94638 -1.08904 -1.04690 3.06942 1.03399 1.12346 -0.89286 -3.07891 -1.05690 -3.07321 1.02392 3.12978 1.11347 -1.07258 1.18791 -3.02278 -0.83506 -2.95343 -0.88093 1.30678 -0.91682 1.15568 -2.93980 -2.46804 1.75745 -0.31035 -0.43468 -2.49237 1.72301 1.73264 -0.32506 -2.39286 2.94834 -1.29021 0.87431 0.90296 2.94760 -1.17107 -1.30182 0.74281 2.90733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000021 0.003258 0.000850 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.637526e-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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 10 9 11 7 21 8 22 11 13 12 23 8 9 14 10 15 12 16 11 17 18 19 20 24 25 26 1.4733 1.49 1.4941 1.4721 0.9945 1.4559 0.9918 1.4168 1.4751 1.4611 0.9974 1.5437 1.5459 1.1008 1.5378 1.116 1.5552 1.1111 1.5349 1.1043 1.1175 1.1008 1.1091 1.0995 1.1038 1.1086 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 8 11 12 3 3 3 8 8 9 4 4 4 7 7 10 2 2 2 7 7 12 1 1 1 8 8 11 2 2 2 5 5 10 6 6 6 9 9 19 5 5 5 24 24 25 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 21 22 13 23 8 9 14 9 14 14 7 10 15 10 15 15 7 12 16 12 16 16 8 11 17 11 17 17 5 10 18 10 18 18 9 19 20 19 20 20 24 25 26 25 26 26 112.4249 107.7288 108.3268 114.039 106.8692 114.159 108.9067 104.6396 108.7043 108.9722 111.4555 108.9961 111.5546 110.3556 112.3302 106.7959 106.6807 107.2333 105.6165 109.7021 112.1992 109.9743 111.9024 106.1153 108.7566 106.4295 112.3864 112.3119 110.5075 108.0699 108.5858 108.1574 108.3462 112.4513 111.1196 113.0481 105.3323 111.6194 110.7003 107.4652 108.6298 105.4299 110.6418 110.5915 110.3287 109.7636 109.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 21 21 21 22 22 22 13 13 13 11 11 11 23 23 23 3 3 3 9 9 9 14 14 14 3 3 3 8 8 8 14 14 14 4 4 4 7 7 7 15 15 15 2 2 2 7 7 7 16 16 16 1 1 1 8 8 8 17 17 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 8 8 8 11 11 11 13 13 13 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 7 12 16 5 10 18 8 9 14 7 10 15 2 10 18 24 25 26 9 19 20 4 10 15 4 10 15 4 10 15 2 12 16 2 12 16 2 12 16 1 11 17 1 11 17 1 11 17 6 19 20 6 19 20 6 19 20 2 5 18 2 5 18 2 5 66.6511 -173.5173 -52.7534 -178.8458 -61.522 59.1647 72.0367 -49.6413 -168.9215 179.4011 -55.9863 62.4207 -71.6206 170.9013 47.687 -176.6824 64.0366 -58.0999 63.6958 -175.3086 -57.6004 56.5541 -67.6019 175.7753 178.3436 54.1876 -62.4352 -60.0049 175.8391 59.2163 64.4185 -51.1123 -176.352 -60.5198 -176.0505 58.7097 179.3575 63.8267 -61.413 68.0602 -173.1899 -47.8394 -169.2151 -50.4652 74.8852 -52.5233 66.2266 -168.4229 -141.4914 100.6067 -17.876 -24.9843 -142.8862 98.6312 99.1902 -18.7117 -137.1943 168.9397 -73.9132 50.1017 51.7521 168.8992 -67.0858 -74.5778 42.5693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 183.07030319999996 AuxInfo=1/0/N:13,12,9,10,7,8,11,1,6,3,4,5,2/rA:26FOOOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s7;s1s8;s2s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.618095 0.000000 4.352294 2.801497 0.000000 2.994968 4.121777 2.764076 0.000000 2.975403 2.242027 4.033082 4.626366 0.000000 6.373921 3.571244 3.796404 5.482603 5.811928 0.000000 3.717419 2.413066 1.417293 2.363497 3.971778 3.211930 0.000000 2.360873 2.885554 2.476421 1.426709 3.672622 4.535537 1.551921 0.000000 4.037471 1.442281 2.426223 3.720346 3.569161 2.412763 1.547786 2.502273 0.000000 1.371587 2.500698 3.042505 2.435842 2.327577 5.306514 2.555825 1.543027 2.932224 0.000000 2.347761 1.450810 3.444853 3.798470 1.416296 4.809009 2.937135 2.584172 2.456650 1.546585 0.000000 5.533450 2.336387 2.910205 4.933407 4.533926 1.428695 2.574718 3.905179 1.540311 4.349646 3.709740 0.000000 4.226378 2.799404 5.070091 6.000432 1.448413 6.162570 5.010300 4.931274 4.224903 3.690112 2.415145 4.873807 0.000000 4.538149 3.409018 1.988723 2.616368 5.082632 3.040921 1.114368 2.200354 2.239292 3.521784 3.995268 2.891010 6.093745 0.000000 2.519269 3.388886 3.420361 2.074663 4.284729 4.611713 2.200995 1.116060 2.802387 2.209100 3.013435 4.246390 5.427397 2.526528 0.000000 4.056600 2.098954 3.401727 4.067543 4.034974 2.551382 2.221161 2.744191 1.111377 3.253325 2.732750 2.193962 4.600629 2.655360 2.584598 0.000000 2.003852 2.994241 2.955021 2.558033 2.350090 5.893098 2.992619 2.207406 3.584296 1.121585 2.205754 4.811881 3.793823 3.959951 3.113846 4.143562 0.000000 2.537248 2.076085 4.364515 4.439225 2.111550 5.027961 3.594338 3.125941 2.856672 2.260218 1.106357 4.111548 2.652858 4.533675 3.170701 2.700725 3.123544 0.000000 5.953572 2.467075 3.805133 5.818204 4.522859 2.011422 3.510703 4.671430 2.191612 4.837081 3.863239 1.108439 4.522896 3.952253 4.964158 2.625658 5.316351 4.115181 0.000000 5.899521 2.760600 2.480695 4.958104 4.731314 2.098548 2.706086 4.167116 2.206593 4.597960 4.130899 1.104849 5.140747 2.992254 4.732172 3.112814 4.814188 4.757111 1.811836 0.000000 4.109235 2.386901 0.992360 3.167896 3.249831 4.238801 1.991718 2.733469 2.563588 2.753246 2.955003 3.083910 4.256491 2.845387 3.754506 3.601198 2.475326 3.985670 3.749646 2.649359 0.000000 2.760729 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.27231 -18.78515 -18.78222 -18.77062 -18.76558 -18.76268 -10.01640 -9.99230 -9.97198 -9.96736 -9.96242 -9.94542 -9.94056 -1.12630 -1.00696 -0.96750 -0.95140 -0.94351 -0.93454 -0.72995 -0.72096 -0.65659 -0.62823 -0.58375 -0.57933 -0.54166 -0.49948 -0.49504 -0.48238 -0.47509 -0.46054 -0.44946 -0.43742 -0.42480 -0.40986 -0.39258 -0.38988 -0.37704 -0.37327 -0.36368 -0.33729 -0.31379 -0.30463 -0.29190 -0.28898 -0.27654 -0.27209 -0.25195 -0.23912 -0.23217 -0.23051 -0.21458 0.01468 0.02618 0.03298 0.04477 0.05980 0.07412 0.08994 0.10012 0.10965 0.11217 0.12859 0.13769 0.14377 0.15221 0.15392 0.15621 0.17124 0.17579 0.18482 0.19398 0.20366 0.20556 0.22657 0.23456 0.24350 0.25435 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127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13091 0.86139 1.01883 0.92027 1.24955 1.38283 1.31523 0.39926 0.47393 0.42769 1.13234 0.85934 0.94114 0.90442 1.09512 1.08592 1.25773 0.29243 0.28673 0.42308 1.13229 0.85949 0.94444 0.89834 1.34806 1.12111 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0.24941 0.51428 0.24283 0.51882 0.27188 -0.1936 1.4575 1.3224 1.9775 -84.4091 -72.9887 -77.4031 3.4342 -5.2012 -4.7628 -6.1421 5.2783 0.8639 3.4342 -5.2012 -4.7628 -74.2794 36.1516 -18.5203 16.0937 -8.5349 -25.7851 -15.4149 12.1830 7.3708 10.8553 -1499.8522 -1256.9086 -295.4110 217.0048 -77.5038 40.7969 15.5925 -10.0673 66.0576 -439.3942 -312.9303 -286.9469 30.6291 -12.9932 49.9964 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 0 183.07030319999996 AuxInfo=1/0/N:13,12,9,10,7,8,11,1,6,3,4,5,2/rA:26FOOOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s7;s1s8;s2s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.742213 0.000000 4.500500 2.885522 0.000000 2.926274 4.187535 2.919951 0.000000 2.956360 2.356481 4.534442 4.851577 0.000000 6.449723 3.644010 2.834270 5.071669 5.975139 0.000000 3.798793 2.444340 1.472117 2.442525 4.205628 2.778285 0.000000 2.406889 2.877058 2.531890 1.455893 3.764333 4.302912 1.543743 0.000000 4.189309 1.490027 2.455954 3.792871 3.698781 2.516478 1.545892 2.510681 0.000000 1.473293 2.459710 3.134833 2.475775 2.394234 5.116452 2.559660 1.537785 2.934971 0.000000 2.445569 1.494110 3.627816 3.837318 1.416830 4.911625 2.968390 2.553156 2.480133 1.534905 0.000000 5.699704 2.426200 2.882662 5.012806 4.775694 1.461092 2.573939 3.914286 1.555201 4.365074 3.795443 0.000000 4.214551 2.963432 5.606467 6.193995 1.475107 6.510936 5.215810 4.974514 4.320865 3.750681 2.426126 5.141750 0.000000 4.560644 3.420894 2.048871 2.681212 5.263843 2.583340 1.100752 2.167880 2.201428 3.498605 3.966200 2.872889 6.224332 0.000000 2.538594 3.281013 3.449973 2.120224 4.126381 4.625444 2.150393 1.115977 2.723321 2.143683 2.810782 4.186490 5.159724 2.456254 0.000000 4.207300 2.137976 3.421184 4.092805 3.993667 3.126211 2.190377 2.738833 1.111081 3.244137 2.679552 2.223128 4.458933 2.556581 2.478631 0.000000 2.076159 2.836673 3.001985 2.688833 2.536879 5.394197 2.965098 2.207652 3.503129 1.104314 2.182448 4.727282 3.995169 3.947434 3.084277 4.066490 0.000000 2.642255 2.126423 4.370898 4.244395 2.113149 5.219832 3.392669 2.884578 2.708685 2.200153 1.117459 4.068045 2.642680 4.211638 2.688452 2.428928 3.107553 0.000000 6.317209 3.027323 3.957563 5.849467 5.273462 2.048694 3.442740 4.660294 2.200169 5.092562 4.310911 1.100813 5.380113 3.608828 4.709532 2.382448 5.586975 4.339815 0.000000 5.929518 2.351399 2.996146 5.452756 4.531813 2.135148 3.119905 4.383352 2.164250 4.523209 3.843150 1.109056 4.814229 3.644285 4.836489 3.013935 4.674485 4.323545 1.794940 0.000000 4.315661 2.416787 0.994460 3.361620 3.841913 3.305967 2.011881 2.801910 2.534056 2.881246 3.181277 2.978841 4.894105 2.868264 3.773057 3.582667 2.550322 4.090767 4.050839 2.768978 0.000000 2.536356 4.734468 3.835894 0.991837 4.968623 6.005318 3.304496 2.002864 4.504428 2.620519 4.080377 5.839913 6.337572 3.584239 2.391058 4.674117 2.858617 4.396750 6.626659 6.263325 4.148437 0.000000 6.212610 3.671643 2.106357 4.584615 5.877452 0.997404 2.494750 4.023899 2.704650 4.840321 4.871865 1.993837 6.591275 2.365956 4.557394 3.522884 4.945972 5.355706 2.868113 2.362494 2.671171 5.554979 0.000000 4.764226 3.904891 6.360206 6.909497 2.061053 7.447046 6.119896 5.804936 5.327138 4.445754 3.321755 6.098693 1.099521 7.166133 6.066548 5.534448 4.493713 3.632131 6.376881 5.654515 5.561219 6.979930 7.458984 0.000000 4.925381 2.684077 5.409461 6.488691 2.131287 5.937274 5.112652 5.202015 4.013749 4.177009 2.744337 4.523310 1.103828 6.085411 5.430642 4.244822 4.394132 3.013316 4.679541 4.074731 4.685196 6.787550 6.091877 1.808497 0.000000 4.262524 3.425097 6.168771 6.443634 2.134308 6.869193 5.528670 5.165494 4.560377 4.050753 2.701160 5.481576 1.108616 6.449927 5.111343 4.422322 4.537046 2.439372 5.561324 5.342248 5.580129 6.509563 7.060049 1.806192 1.812319 0.000000 0.9495312 0.6364312 0.4191745 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= 155 155 155 155 155 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 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 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= 5460 NPrTT= 27807 LenC2= 5139 LenP2D= 17626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.14D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -749.348641252893 -749.360417147277 -0.011775894385 -749.555979816974 -0.195562669697 -749.563922737295 -0.007942920321 -749.566327562138 -0.002404824843 -749.566477751744 -0.000150189606 -749.566485279194 -0.000007527450 -749.566486752954 -0.000001473760 -749.566535392837 -0.000048639883 -749.566535603061 -0.000000210224 -749.566535604600 -0.000000001539 -749.566535656345 -0.000000051745 -749.566535657716 -0.000000001371 -749.566535657760 -0.000000000044 -749.566535657774 -0.000000000013 -749.566535658 15 7.470293794976e+02 -3.639144847484e+03 1.204399948346e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.61794495e-02 5.73442761e-01 5.20254054e-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 9 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.051830797 0.019358441 0.037430143 0.003781951 0.005604817 -0.008675496 -0.000770076 -0.002061328 -0.029381955 -0.015074820 -0.018027153 -0.009300813 -0.018057291 0.004298607 -0.001492964 0.016689172 -0.016409535 0.016226807 0.002291004 -0.000895378 0.023765537 0.010057956 -0.003882318 -0.002572457 0.012431666 -0.006030790 -0.000377721 0.039155750 -0.015252508 -0.018751325 -0.000985167 -0.001126421 -0.020597774 0.000639865 0.008879649 0.002986182 -0.002511308 0.001363677 -0.010568740 -0.002562209 0.007983895 0.005336634 0.005167576 0.008362079 -0.001243745 0.002772619 -0.004381887 -0.000278811 0.010960972 -0.001592078 0.006298432 -0.006626242 -0.001217801 0.006469879 -0.007327105 -0.000090353 -0.002427189 -0.004224074 0.003791112 -0.002262614 0.001264008 0.000859151 0.000691289 -0.006380508 0.001306299 0.002394835 -0.000957475 -0.007332101 -0.000702655 0.004350040 0.007166163 -0.000064601 0.006359823 0.001741011 0.000085812 0.001384672 0.007584751 0.007013310 0.051830797 0.012291154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -749.591983255635 -749.591998266477 -0.000015010842 -749.591997882462 0.000000384015 -749.591998470522 -0.000000588060 -749.591998474429 -0.000000003907 -749.591998479031 -0.000000004602 -749.591998479172 -0.000000000141 -749.591998479176 -0.000000000004 -749.591998479 8 7.462963085349e+02 -3.616992534373e+03 1.193613200989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016731. IVT= 93482 IEndB= 93482 NGot= 939524096 MDV= 864442234 LenX= 864442234 LenY= 864417457 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.267242 -18.798885 -18.797344 -18.782820 -18.776587 -18.756196 -10.027709 -9.998341 -9.981898 -9.977696 -9.976021 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13100 0.86135 1.02197 0.93336 1.17580 1.37430 1.35665 0.40486 0.48938 0.47368 1.13247 0.85924 0.94997 0.91507 1.07644 1.12690 1.18610 0.30720 0.33383 0.38666 1.13236 0.85944 0.94547 0.91912 1.33718 1.13204 0.96611 0.53996 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0.24697 0.51220 0.27970 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 F O O O O O C C C C C C C H H H H H H H H H H H H H -0.222347 -0.273876 -0.435332 -0.415493 -0.249751 -0.429603 -0.180314 -0.131819 -0.096044 -0.073266 -0.004961 -0.382448 -0.504350 0.294022 0.205665 0.227150 0.253059 0.196013 0.225448 0.219656 0.349394 0.357032 0.379529 0.242573 0.241968 0.208095 0.00000 7.66265353e-02 1.52237339e+00 5.55804807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1948 3.8695 1.4127 4.1239 -86.4611 -81.9853 -72.9621 9.6401 -2.3481 0.3586 -5.9916 -1.5158 7.5074 9.6401 -2.3481 0.3586 -58.8870 95.9033 -7.0008 -9.2766 18.8086 -6.6376 -6.9753 7.1228 -4.2798 9.5630 -1441.7876 -1472.4471 -241.1843 320.6155 0.4408 157.6775 60.5990 21.9746 96.9322 -574.5363 -259.8058 -300.4679 44.1430 -21.2821 50.9548 0 -749.5919985 6.566E-9 3.988E-5 -4.4546242,-1.1269676,5.5815918,7.1671414,-1.7457879,0.2665811 C01 [X(C7H13F1O5)] 0.0766265 1.5223734 0.5558048 @ 0.000119315 -0.000030211 -0.000057576 0.000121964 -0.000008968 -0.000046081 -0.000049086 -0.000024907 -0.000015550 0.000024776 -0.000004269 0.000020528 0.000029327 -0.000012364 0.000007556 0.000024311 0.000117297 0.000043347 0.000042041 0.000018501 -0.000007836 -0.000050453 -0.000034953 -0.000004694 -0.000040239 -0.000022235 0.000031590 -0.000109649 0.000037832 0.000051547 -0.000123425 0.000048475 0.000008720 0.000003513 -0.000129607 -0.000027138 -0.000020256 -0.000020281 -0.000015992 0.000011775 0.000016986 0.000028039 0.000011285 0.000003050 0.000010023 -0.000018893 -0.000004002 0.000002209 0.000010810 -0.000000401 -0.000003633 0.000013550 -0.000008383 -0.000000075 -0.000002728 -0.000010458 0.000007980 0.000009839 0.000019181 -0.000000862 0.000009538 0.000019161 -0.000012148 -0.000003015 0.000020675 -0.000011236 -0.000032296 0.000008731 -0.000000234 0.000005364 -0.000001370 -0.000007443 0.000012371 -0.000001841 -0.000003280 0.000000262 0.000004360 0.000002240 183.07030319999996 AuxInfo=1/0/N:13,12,9,10,7,8,11,1,6,3,4,5,2/rA:26FOOOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s7;s1s8;s2s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000196134 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H13FO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 183.07030319999996 0 1 AuxInfo=1/0/N:13,12,9,10,7,8,11,1,6,3,4,5,2/rA:26FOOOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s7;s1s8;s2s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7609.inp" -scrdir="/scratch/" chk=000196134-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 000196134 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 19 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000231 0.000060 0.016458 0.005545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.808734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 927.4910566970 156 364 156 52 52 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 0 183.07030319999996 AuxInfo=1/0/N:13,12,9,10,7,8,11,1,6,3,4,5,2/rA:26FOOOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s7;s1s8;s2s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.742214 0.000000 4.500500 2.885522 0.000000 2.926275 4.187535 2.919951 0.000000 2.956360 2.356481 4.534442 4.851577 0.000000 6.449723 3.644010 2.834270 5.071669 5.975139 0.000000 3.798793 2.444339 1.472117 2.442525 4.205627 2.778285 0.000000 2.406889 2.877058 2.531890 1.455893 3.764332 4.302912 1.543744 0.000000 4.189309 1.490026 2.455953 3.792871 3.698781 2.516478 1.545891 2.510681 0.000000 1.473294 2.459710 3.134833 2.475775 2.394233 5.116451 2.559660 1.537785 2.934971 0.000000 2.445569 1.494110 3.627815 3.837318 1.416830 4.911624 2.968390 2.553155 2.480132 1.534905 0.000000 5.699704 2.426199 2.882662 5.012807 4.775694 1.461092 2.573939 3.914286 1.555201 4.365074 3.795442 0.000000 4.214551 2.963433 5.606466 6.193994 1.475107 6.510936 5.215809 4.974513 4.320865 3.750681 2.426126 5.141750 0.000000 4.560644 3.420894 2.048871 2.681212 5.263843 2.583340 1.100752 2.167880 2.201429 3.498605 3.966200 2.872889 6.224332 0.000000 2.538594 3.281013 3.449973 2.120224 4.126381 4.625443 2.150392 1.115976 2.723322 2.143683 2.810781 4.186490 5.159724 2.456254 0.000000 4.207300 2.137976 3.421183 4.092804 3.993667 3.126211 2.190376 2.738833 1.111081 3.244137 2.679551 2.223128 4.458933 2.556581 2.478631 0.000000 2.076159 2.836674 3.001985 2.688833 2.536879 5.394196 2.965097 2.207651 3.503128 1.104314 2.182448 4.727281 3.995168 3.947434 3.084277 4.066490 0.000000 2.642255 2.126423 4.370898 4.244396 2.113149 5.219832 3.392669 2.884578 2.708685 2.200153 1.117459 4.068045 2.642679 4.211638 2.688452 2.428929 3.107553 0.000000 6.317209 3.027323 3.957563 5.849468 5.273461 2.048695 3.442740 4.660294 2.200169 5.092562 4.310911 1.100813 5.380113 3.608829 4.709532 2.382448 5.586974 4.339816 0.000000 5.929518 2.351399 2.996146 5.452756 4.531813 2.135147 3.119904 4.383352 2.164249 4.523209 3.843149 1.109056 4.814230 3.644285 4.836488 3.013935 4.674485 4.323546 1.794939 0.000000 4.315661 2.416788 0.994460 3.361620 3.841913 3.305967 2.011881 2.801910 2.534057 2.881246 3.181277 2.978841 4.894105 2.868264 3.773058 3.582667 2.550322 4.090767 4.050839 2.768978 0.000000 2.536356 4.734468 3.835894 0.991838 4.968624 6.005318 3.304497 2.002865 4.504429 2.620520 4.080377 5.839913 6.337572 3.584239 2.391057 4.674117 2.858617 4.396751 6.626659 6.263326 4.148438 0.000000 6.212610 3.671643 2.106358 4.584615 5.877452 0.997403 2.494750 4.023900 2.704650 4.840321 4.871864 1.993837 6.591275 2.365956 4.557393 3.522884 4.945972 5.355707 2.868114 2.362494 2.671170 5.554979 0.000000 4.764226 3.904892 6.360206 6.909497 2.061053 7.447047 6.119896 5.804936 5.327138 4.445754 3.321755 6.098693 1.099521 7.166133 6.066548 5.534449 4.493713 3.632131 6.376881 5.654516 5.561219 6.979931 7.458985 0.000000 4.925381 2.684077 5.409461 6.488691 2.131286 5.937274 5.112651 5.202014 4.013748 4.177009 2.744337 4.523310 1.103828 6.085410 5.430642 4.244822 4.394132 3.013315 4.679540 4.074731 4.685196 6.787550 6.091876 1.808498 0.000000 4.262524 3.425098 6.168772 6.443634 2.134307 6.869194 5.528670 5.165494 4.560378 4.050753 2.701161 5.481577 1.108616 6.449927 5.111343 4.422323 4.537047 2.439372 5.561325 5.342248 5.580130 6.509563 7.060050 1.806192 1.812319 0.000000 C7H13FO5 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 0 183.07030319999996 AuxInfo=1/0/N:13,12,9,10,7,8,11,1,6,3,4,5,2/rA:26FOOOOOCCCCCCCHHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s2s7;s1s8;s2s5s10;s6s9;s5;s7;s8;s9;s10;s11;s12;s12;s3;s4;s6;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9495312 0.6364312 0.4191745 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= 5460 NPrTT= 27807 LenC2= 5139 LenP2D= 17626. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.14D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 152 153 153 153 153 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -749.392420897673 -749.394851236684 -0.002430339011 -749.581211005068 -0.186359768384 -749.589119288463 -0.007908283394 -749.591837905505 -0.002718617042 -749.592000081817 -0.000162176312 -749.592010824034 -0.000010742217 -749.592012818166 -0.000001994131 -749.592013675032 -0.000000856866 -749.592013906862 -0.000000231830 -749.592013907081 -0.000000000219 -749.592013972726 -0.000000065645 -749.592013975050 -0.000000002324 -749.592013975137 -0.000000000087 -749.592013975164 -0.000000000028 -749.592013975 15 7.462961901836e+02 -3.616992298876e+03 1.193613038021e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016991. IVT= 93742 IEndB= 93742 NGot= 939524096 MDV= 864441974 LenX= 864441974 LenY= 864417197 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= 12246 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76930975. 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= 12246 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= 6.68D-15 1.23D-09 XBig12= 9.40D+01 2.05D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.68D-15 1.23D-09 XBig12= 1.75D+01 6.57D-01. 78 vectors produced by pass 2 Test12= 6.68D-15 1.23D-09 XBig12= 6.19D-02 3.82D-02. 78 vectors produced by pass 3 Test12= 6.68D-15 1.23D-09 XBig12= 1.79D-05 3.81D-04. 49 vectors produced by pass 4 Test12= 6.68D-15 1.23D-09 XBig12= 1.65D-09 4.02D-06. 3 vectors produced by pass 5 Test12= 6.68D-15 1.23D-09 XBig12= 2.16D-13 5.37D-08. 2 vectors produced by pass 6 Test12= 6.68D-15 1.23D-09 XBig12= 2.07D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 366 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.156 2.239 95.949 -0.696 0.150 75.227 159.433 2.114 141.615 -0.346 -0.175 132.222 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1092.600S 2017-10-31T23:25:24.000+01:00 -24.26724 -18.79889 -18.79734 -18.78282 -18.77659 -18.75620 -10.02771 -9.99835 -9.98191 -9.97770 -9.97603 -9.95428 -9.95376 -1.08591 -0.99826 -0.96408 -0.94655 -0.93510 -0.92382 -0.74361 -0.72630 -0.66134 -0.63607 -0.58895 -0.57386 -0.54714 -0.49622 -0.49060 -0.47955 -0.46921 -0.45556 -0.44472 -0.43610 -0.43009 -0.40868 -0.39303 -0.38648 -0.38002 -0.37018 -0.36015 -0.33308 -0.32172 -0.31289 -0.30549 -0.29974 -0.28891 -0.28228 -0.25832 -0.24663 -0.23791 -0.23614 -0.22207 -0.01576 0.01576 0.02509 0.04289 0.05059 0.07007 0.07685 0.08905 0.08995 0.10192 0.11774 0.13072 0.13545 0.13939 0.14347 0.15201 0.16155 0.16689 0.16960 0.17724 0.18664 0.20676 0.21294 0.22714 0.22904 0.23832 0.24599 0.26154 0.29465 0.29813 0.30321 0.32470 0.32754 0.34452 0.35556 0.36061 0.37391 0.38358 0.39002 0.40893 0.41756 0.43963 0.45961 0.48169 0.49541 0.50429 0.54370 0.62591 0.64567 0.65958 0.66917 0.71208 0.74816 0.77206 0.78209 0.80182 0.82075 0.84841 0.85471 0.87378 0.89064 0.89958 0.91511 0.93503 0.94205 0.95240 0.96113 0.98722 1.00190 1.00890 1.03059 1.04644 1.06193 1.06915 1.08487 1.11265 1.11895 1.15545 1.16824 1.18689 1.21398 1.24392 1.27148 1.35986 1.42127 1.62154 1.68034 1.70423 1.75652 1.81581 1.96362 22.36555 22.48365 22.51518 22.53092 22.58090 22.60329 22.62709 41.48089 41.49760 41.51629 41.52122 41.54929 52.97345 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 F O O O O O C C C C C C C H H H H H H H H H H H H H -0.222347 -0.273796 -0.435288 -0.415465 -0.249756 -0.429602 -0.180738 -0.131765 -0.095858 -0.073294 -0.004941 -0.382465 -0.504342 0.294054 0.205675 0.227107 0.253083 0.196029 0.225461 0.219648 0.349403 0.357037 0.379527 0.242575 0.241965 0.208093 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F O O O O O C C C C C C C -0.222347 -0.273796 -0.085885 -0.058428 -0.249756 -0.050075 0.113316 0.073910 0.131248 0.179789 0.191088 0.062644 0.188291 0.00000 -1.13317929e+00 -8.61327346e-01 -7.78707486e-01 1.06155719e+02 2.23871839e+00 9.59493523e+01 -6.96457229e-01 1.49986066e-01 7.52268486e+01 -11.7361 -5.4148 -0.0004 0.0009 0.0010 8.4773 57.1653 71.9699 85.8667 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 57.1141 71.9665 85.8564 117.6174 130.4354 142.8135 175.3880 205.1363 222.5763 252.5134 267.5431 298.8391 329.0337 366.4736 373.8587 412.9787 424.4614 471.8695 498.6474 554.2113 577.8210 656.0841 673.1571 726.3428 805.2251 870.6437 889.9040 912.0409 950.4139 955.4345 964.7705 1014.9862 1034.6911 1038.2135 1071.6723 1082.4994 1103.9901 1113.2028 1128.4458 1161.9848 1189.4283 1196.8204 1223.8456 1244.9152 1247.5915 1268.2676 1287.9985 1313.6684 1323.0460 1351.2570 1358.9715 1371.5806 1382.3466 1391.1524 1399.9940 1434.8627 1456.8407 1468.5088 1476.3317 2904.1815 2925.5677 2964.9137 2967.0874 2984.7635 3071.6535 3071.7370 3095.6529 3097.0906 3133.3005 3459.0842 3512.0802 3553.8312 3.6757 5.1422 2.9619 5.1316 1.2595 3.4333 5.1643 3.6510 6.1994 5.3637 5.4758 5.2445 5.0523 5.1522 1.1711 6.5565 4.4914 1.1720 4.3077 5.6552 3.3862 1.3283 3.1204 2.5348 3.9613 3.3370 8.4579 5.9196 4.5745 4.2771 2.8459 3.9098 4.6393 2.5802 2.8279 3.1364 2.0689 1.2797 2.9560 1.5682 1.1964 1.2556 1.3857 1.2243 1.3059 1.2032 1.1945 1.2443 1.6224 1.2788 1.4632 1.4274 1.4549 1.1773 1.1752 1.1869 1.0509 1.0739 1.0531 1.0829 1.0819 1.0812 1.0390 1.0666 1.0986 1.0868 1.0926 1.0917 1.1023 1.0656 1.0650 1.0659 0.0071 0.0157 0.0129 0.0418 0.0126 0.0413 0.0936 0.0905 0.1810 0.2015 0.2309 0.2759 0.3223 0.4077 0.0964 0.6588 0.4768 0.1538 0.6311 1.0234 0.6661 0.3369 0.8331 0.7879 1.5133 1.4904 3.9464 2.9011 2.4346 2.3004 1.5607 2.3731 2.9263 1.6386 1.9136 2.1654 1.4857 0.9343 2.2178 1.2475 0.9972 1.0596 1.2228 1.1179 1.1976 1.1402 1.1676 1.2651 1.6732 1.3757 1.5921 1.5821 1.6380 1.3424 1.3571 1.4398 1.3141 1.3644 1.3523 5.3813 5.4559 5.6001 5.3892 5.5987 6.1073 6.0418 6.1693 6.1698 6.3758 7.5119 7.7400 7.9317 1.4145 6.6111 2.7410 10.3370 1.3256 2.5525 0.7976 16.7442 5.8660 19.9299 0.1565 3.8815 4.0926 2.3081 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