Gaussian 09 GINC-KIMIK2067 CBGUSER 000266999 EM64L-G09RevD.01 3-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 136.1064 0 1 AuxInfo=1/0/N:11,7,9,5,8,4,10,3,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s2;s5;s6;s7s8;s1s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17946.inp" -scrdir="/scratch/" chk=000266999.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 000266999 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 16 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 6 10 4 5 6 4 10 11 12 13 14 7 15 16 8 9 17 18 9 19 20 21 22 23 24 25 26 27 1.3883 1.4547 1.5004 1.5021 1.3464 1.5427 1.5368 1.5277 1.1191 1.1088 1.1072 1.5384 1.1101 1.108 1.4986 1.5353 1.105 1.1072 1.5356 1.1101 1.1093 1.1052 1.1076 1.1027 1.103 1.0965 1.0959 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A51 A52 A53 A54 A55 6 4 4 5 4 4 4 10 10 11 2 2 2 3 3 13 2 2 2 7 7 15 1 1 2 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 3 3 23 3 3 3 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 11 11 10 5 6 6 10 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 2 8 8 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 23 24 23 24 24 25 26 27 26 27 27 116.0469 117.5303 121.6175 120.8428 108.9397 111.7405 108.2276 110.4406 108.1661 109.2334 110.7373 109.4491 110.4715 110.5577 109.6275 105.8903 112.4214 108.7862 110.0729 109.7639 109.5012 106.0956 124.4863 108.7789 126.7307 111.3548 109.8766 109.5338 110.0917 109.5981 106.2538 110.6487 108.9353 109.9435 110.6916 110.8425 105.6483 110.9334 110.313 109.6654 109.866 109.6283 106.3268 111.4293 107.0095 101.7236 112.4911 113.1416 110.375 111.093 111.5368 112.0799 107.1824 107.166 107.5276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 10 10 6 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 10 10 10 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 2 2 2 15 15 15 16 16 16 1 1 1 2 2 2 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 8 3 23 24 3 13 14 3 13 14 7 15 16 7 15 16 1 8 1 8 2 13 14 2 13 14 2 13 14 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 22 -12.1081 168.5838 41.888 -81.4662 162.7275 160.0859 -77.7807 38.4359 -18.8103 103.3231 -140.4603 164.9986 -73.2164 42.6375 -16.0962 105.6888 -138.4572 0.2176 179.4002 -178.6424 0.5403 46.3289 -75.1539 168.4737 168.6278 47.1451 -69.2273 -71.0607 167.4565 51.0842 -59.185 60.989 -173.0841 177.7348 -62.0913 63.8357 58.2436 178.4175 -55.6555 58.3132 177.8263 -61.5442 179.7481 -60.7387 59.8908 -61.4079 58.1052 178.7347 45.5574 167.8042 -75.8323 -75.6698 46.5769 162.9405 168.241 -69.5123 46.8513 164.7498 -73.3475 41.9828 -14.5386 107.3641 -137.3056 -60.6121 177.4118 60.6288 177.2655 55.2894 -61.4937 60.7401 -61.2359 -178.019 43.338 165.5746 -77.9248 -77.5274 44.7093 161.2099 165.5804 -72.183 44.3176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4675 LenP2D= 16435. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.24D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00265 0.00440 0.00517 0.00566 0.00668 0.01113 0.01268 0.01545 0.02756 0.02913 0.03277 0.03446 0.04139 0.04211 0.04304 0.04778 0.04893 0.05229 0.05458 0.05492 0.05577 0.05707 0.05735 0.05948 0.06232 0.07271 0.07935 0.07985 0.08923 0.09359 0.09375 0.09458 0.09551 0.11190 0.11546 0.12143 0.12200 0.14549 0.15920 0.16010 0.16042 0.18027 0.18637 0.19208 0.21122 0.24483 0.25001 0.27616 0.27709 0.27982 0.28171 0.28676 0.30211 0.31556 0.31630 0.31772 0.32490 0.32584 0.32606 0.32720 0.32802 0.32820 0.32869 0.32886 0.32947 0.33113 0.33127 0.33359 0.33447 0.34085 0.34132 0.34580 0.38814 0.43461 0.52601 RFO step: Lambda=-9.60273469D-08. 1 2 0.00099016 0.00000080 0.00000204 0.00000200 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.68242 2.79349 2.87636 2.87658 2.57920 2.92685 2.91100 2.91394 2.09539 2.10303 2.09779 2.92260 2.10267 2.09910 2.85836 2.92185 2.09155 2.09486 2.92251 2.09631 2.09273 2.09096 2.09447 2.10004 2.08449 2.08932 2.09005 2.09274 1.99866 2.05053 2.12308 2.10906 1.89319 1.96167 1.89184 1.93584 1.87169 1.90695 1.95809 1.92646 1.90845 1.91293 1.91100 1.84336 1.97253 1.91012 1.90683 1.91234 1.91552 1.84194 2.16087 1.93381 2.18847 1.92914 1.92007 1.91096 1.93031 1.90207 1.87020 1.94410 1.90793 1.89381 1.92682 1.93758 1.85092 1.92708 1.93362 1.90432 1.91732 1.91125 1.86923 1.95411 1.89464 1.82884 1.91785 1.95761 1.90792 1.93415 1.94800 1.93590 1.88147 1.87773 1.88393 -0.22133 2.92862 0.79852 -1.32172 2.92452 2.89168 -1.25260 0.76799 -0.21580 1.92311 -2.33948 2.93834 -1.20851 0.80030 -0.23708 1.89926 -2.37512 -0.07563 3.05638 3.10122 -0.04996 0.74528 -1.40127 2.86751 2.89216 0.74561 -1.26880 -1.28154 2.85509 0.84069 -1.05952 1.04730 -3.10986 3.06127 -1.11510 1.01093 0.98029 3.08711 -1.07005 0.96939 3.06658 -1.11509 3.09212 -1.09387 1.00764 -1.13139 0.96580 3.06731 0.79186 2.92861 -1.30365 -1.34324 0.79351 2.84443 2.92504 -1.22139 0.82953 2.90042 -1.24871 0.76245 -0.23266 1.90140 -2.37062 -1.08300 3.07207 1.01836 3.06943 0.94132 -1.11239 1.01784 -1.11027 3.11920 0.78303 2.92072 -1.31417 -1.34009 0.79760 2.84590 2.89560 -1.24989 0.79840 -0.00009 -0.00003 -0.00002 0.00001 0.00005 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00021 -0.00005 -0.00007 0.00005 0.00014 0.00015 0.00013 -0.00015 0.00002 0.00002 0.00002 0.00003 0.00004 0.00001 -0.00008 -0.00012 0.00008 0.00007 -0.00001 0.00003 0.00000 0.00004 0.00005 -0.00001 -0.00001 0.00006 0.00006 0.00006 0.00023 -0.00002 0.00000 0.00002 0.00008 -0.00009 -0.00010 0.00029 -0.00013 -0.00006 0.00027 -0.00029 0.00021 0.00011 -0.00026 -0.00006 -0.00002 -0.00006 0.00030 0.00001 -0.00017 -0.00007 -0.00022 0.00018 0.00003 0.00032 -0.00007 0.00006 -0.00013 0.00007 -0.00028 0.00010 -0.00012 0.00008 0.00006 0.00001 -0.00015 0.00017 -0.00023 0.00020 0.00001 0.00006 -0.00021 -0.00022 0.00007 -0.00005 0.00018 0.00000 0.00002 0.00001 0.00004 0.00016 -0.00011 -0.00008 -0.00003 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0.00011 0.00000 0.00010 0.00008 0.00002 0.00013 -0.00014 -0.00006 -0.00002 0.00002 -0.00010 0.00001 -0.00010 0.00011 0.00007 0.00006 0.00003 -0.00009 -0.00005 0.00004 -0.00021 0.00011 0.00002 0.00010 0.00001 -0.00009 0.00009 -0.00004 0.00005 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00009 0.00005 -0.00011 0.00010 0.00004 -0.00004 -0.00001 0.00002 -0.00002 0.00015 -0.00008 -0.00001 -0.00001 -0.00005 -0.00018 -0.00081 0.00042 0.00046 0.00037 0.00033 0.00021 0.00027 0.00030 0.00018 0.00024 -0.00034 -0.00053 -0.00049 -0.00031 -0.00050 -0.00047 -0.00020 0.00053 -0.00023 0.00050 -0.00007 -0.00004 0.00010 -0.00006 -0.00003 0.00011 -0.00002 0.00001 0.00015 -0.00027 -0.00023 -0.00024 -0.00014 -0.00011 -0.00012 -0.00033 -0.00029 -0.00030 0.00012 0.00020 0.00019 0.00001 0.00009 0.00008 0.00014 0.00022 0.00022 0.00003 0.00016 0.00018 0.00022 0.00034 0.00036 0.00013 0.00026 0.00028 0.00026 0.00015 0.00013 -0.00039 -0.00050 -0.00051 0.00004 0.00001 -0.00006 -0.00005 -0.00008 -0.00015 -0.00024 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-0.00048 -0.00035 -0.00005 -0.00063 -0.00050 -0.00020 0.00013 0.00023 0.00036 0.00012 0.00022 0.00035 -0.00008 0.00002 0.00015 -0.00051 -0.00054 -0.00045 -0.00037 -0.00040 -0.00032 -0.00027 -0.00030 -0.00021 -0.00033 -0.00019 -0.00051 -0.00006 0.00007 -0.00024 0.00003 0.00016 -0.00016 0.00009 0.00005 -0.00017 -0.00063 -0.00068 -0.00090 0.00066 0.00066 0.00086 0.00053 0.00052 0.00073 0.00070 0.00070 0.00090 -0.00024 -0.00034 -0.00056 -0.00005 -0.00015 -0.00038 0.00010 -0.00001 -0.00023 2.68212 2.79336 2.87626 2.87658 2.57930 2.92694 2.91106 2.91374 2.09539 2.10306 2.09782 2.92256 2.10265 2.09909 2.85829 2.92174 2.09163 2.09487 2.92245 2.09636 2.09272 2.09102 2.09446 2.10004 2.08448 2.08937 2.09009 2.09274 1.99881 2.05056 2.12297 2.10915 1.89318 1.96147 1.89172 1.93624 1.87156 1.90700 1.95844 1.92618 1.90878 1.91290 1.91067 1.84328 1.97253 1.90996 1.90714 1.91225 1.91546 1.84194 2.16072 1.93402 2.18841 1.92941 1.92004 1.91082 1.93029 1.90215 1.87003 1.94420 1.90771 1.89398 1.92684 1.93764 1.85076 1.92728 1.93343 1.90450 1.91731 1.91122 1.86907 1.95379 1.89482 1.82884 1.91799 1.95759 1.90795 1.93414 1.94820 1.93598 1.88135 1.87764 1.88385 -0.22295 2.92628 0.79980 -1.32053 2.92560 2.89269 -1.25158 0.76895 -0.21510 1.92381 -2.33884 2.93755 -1.20953 0.79937 -0.23756 1.89855 -2.37575 -0.07507 3.05776 3.10145 -0.04891 0.74443 -1.40199 2.86709 2.89167 0.74525 -1.26885 -1.28217 2.85459 0.84049 -1.05940 1.04753 -3.10950 3.06139 -1.11487 1.01128 0.98020 3.08713 -1.06990 0.96887 3.06603 -1.11555 3.09175 -1.09428 1.00733 -1.13166 0.96550 3.06711 0.79153 2.92842 -1.30416 -1.34330 0.79359 2.84419 2.92507 -1.22123 0.82938 2.90051 -1.24867 0.76228 -0.23329 1.90072 -2.37152 -1.08234 3.07273 1.01921 3.06996 0.94185 -1.11167 1.01854 -1.10957 3.12010 0.78279 2.92038 -1.31473 -1.34014 0.79745 2.84552 2.89570 -1.24990 0.79818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000014 0.004388 0.000990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.324403e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 2 3 3 3 3 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 6 10 4 5 6 4 10 11 12 13 14 7 15 16 8 9 17 18 9 19 20 21 22 23 24 25 26 27 1.4195 1.4782 1.5221 1.5222 1.3649 1.5488 1.5404 1.542 1.1088 1.1129 1.1101 1.5466 1.1127 1.1108 1.5126 1.5462 1.1068 1.1086 1.5465 1.1093 1.1074 1.1065 1.1083 1.1113 1.1031 1.1056 1.106 1.1074 -DE/DX = -0.0001|-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 = 0.0|-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 A51 A52 A53 A54 A55 6 4 4 5 4 4 4 10 10 11 2 2 2 3 3 13 2 2 2 7 7 15 1 1 2 5 5 5 9 9 17 6 6 6 9 9 19 7 7 7 8 8 21 1 1 1 3 3 23 3 3 3 25 25 26 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 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 11 11 11 11 11 11 10 5 6 6 10 11 12 11 12 12 3 13 14 13 14 14 7 15 16 15 16 16 2 8 8 9 17 18 17 18 18 9 19 20 19 20 20 8 21 22 21 22 22 3 23 24 23 24 24 25 26 27 26 27 27 114.5149 117.4869 121.6436 120.8402 108.4717 112.3954 108.3943 110.9156 107.24 109.2604 112.1902 110.3779 109.3463 109.6029 109.4922 105.6169 113.0175 109.4418 109.2535 109.5689 109.7511 105.5352 123.809 110.7992 125.39 110.5316 110.012 109.49 110.5986 108.9804 107.1548 111.3885 109.3162 108.5073 110.3988 111.015 106.0498 110.4135 110.7881 109.1097 109.8545 109.5067 107.0989 111.962 108.5551 104.785 109.8848 112.1628 109.3157 110.8184 111.6124 110.9187 107.8001 107.586 107.9414 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 6 6 6 5 5 5 6 6 6 4 4 4 6 6 6 4 4 5 5 10 10 10 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 2 2 2 15 15 15 16 16 16 1 1 1 2 2 2 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 2 8 3 23 24 3 13 14 3 13 14 7 15 16 7 15 16 1 8 1 8 2 13 14 2 13 14 2 13 14 1 23 24 1 23 24 1 23 24 25 26 27 25 26 27 25 26 27 9 17 18 9 17 18 9 17 18 9 19 20 9 19 20 8 21 22 8 21 22 8 21 22 7 21 22 7 21 22 7 21 -12.6815 167.7974 45.7516 -75.7292 167.5625 165.6809 -71.7688 44.0028 -12.3642 110.1862 -134.0423 168.3545 -69.2423 45.854 -13.5838 108.8193 -136.0843 -4.3332 175.1177 177.6867 -2.8624 42.7015 -80.2868 164.2962 165.7084 42.72 -72.6969 -73.4268 163.5848 48.1679 -60.7061 60.006 -178.1818 175.3976 -63.8902 57.922 56.1663 176.8784 -61.3094 55.5417 175.7019 -63.8902 177.1656 -62.6742 57.7337 -64.8241 55.3362 175.7441 45.3701 167.7972 -74.6937 -76.962 45.465 162.9741 167.5926 -69.9804 47.5287 166.1816 -71.546 43.6852 -13.3303 108.9421 -135.8267 -62.0513 176.0168 58.3476 175.8656 53.9338 -63.7355 58.3179 -63.614 178.7167 44.8643 167.3451 -75.2963 -76.7814 45.6994 163.058 165.9058 -71.6134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,7,9,5,8,4,10,3,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s2;s5;s6;s7s8;s1s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.420084 0.000000 2.472191 2.504025 0.000000 2.922072 1.500352 1.542711 0.000000 3.787882 1.502076 3.870646 2.567223 0.000000 1.388252 1.346428 2.800084 2.486363 2.478477 0.000000 4.187342 2.526967 5.025743 3.897291 1.538379 2.814828 0.000000 2.347849 2.544013 4.269934 3.914058 3.014074 1.498573 2.529813 0.000000 3.690745 2.884986 5.107244 4.376250 2.538512 2.495330 1.535342 1.535576 0.000000 1.454743 2.807876 1.536822 2.506157 4.307013 2.411870 5.076980 3.695124 4.901875 0.000000 3.811356 3.854227 1.527676 2.541586 5.098745 4.273006 6.366409 5.753716 6.592533 2.517036 0.000000 2.700319 2.829547 1.119101 2.170803 4.081155 3.010609 5.208687 4.336801 5.084051 2.164861 2.170839 0.000000 3.486356 2.142035 2.193329 1.108791 2.975069 3.097249 4.224618 4.463501 4.935531 2.885591 2.706854 3.093556 0.000000 3.859659 2.153838 2.180242 1.107230 2.711413 3.309238 4.214781 4.630550 4.811961 3.463547 2.864324 2.439988 1.768516 0.000000 4.334815 2.135993 4.136986 2.930050 1.110083 3.098335 2.180324 3.597637 2.917447 4.827178 5.333010 4.085686 3.552859 2.687964 0.000000 4.502484 2.150854 4.226129 2.729634 1.107953 3.292201 2.175351 3.935458 3.485298 4.770693 5.214475 4.625297 2.755611 2.758340 1.772516 0.000000 5.252310 3.466089 5.946580 4.729295 2.177980 3.872207 1.105013 3.489490 2.178062 6.128583 7.248684 6.057469 5.043757 4.848579 2.433182 2.574358 0.000000 4.350408 2.909557 5.328161 4.191701 2.175235 3.089358 1.107235 2.776945 2.173399 5.181408 6.586038 5.709030 4.259553 4.678655 3.079147 2.424952 1.769725 0.000000 2.712094 3.168688 4.816427 4.461847 3.624223 2.134901 2.936678 1.110134 2.189762 3.985318 6.204834 5.075970 4.784163 5.306366 4.403675 4.355799 3.895289 2.753769 0.000000 2.485484 3.331707 4.610171 4.566746 3.923063 2.147196 3.486483 1.109342 2.191081 3.931336 6.098462 4.472073 5.244308 5.249879 4.310584 4.919550 4.335586 3.837726 1.768444 0.000000 4.510766 3.938985 6.150050 5.438590 3.498624 3.438270 2.181012 2.175510 1.105183 5.804930 7.635858 6.138628 5.924972 5.898230 3.879703 4.328963 2.491949 2.523431 2.435206 2.610117 0.000000 4.009951 3.165552 5.187142 4.543477 2.786955 2.894349 2.174536 2.174264 1.107598 5.186615 6.683609 4.932367 5.287026 4.785336 2.731834 3.833548 2.522918 3.089730 3.083463 2.432342 1.770998 0.000000 2.066570 3.122596 2.207776 2.788140 4.529017 2.823916 5.225753 4.027885 5.238991 1.102689 2.816514 3.107935 2.734299 3.841586 5.235914 4.797033 6.297032 5.101376 4.047216 4.441317 6.071039 5.716885 0.000000 1.996251 3.815503 2.216051 3.493205 5.314150 3.245259 6.022352 4.340282 5.653399 1.103022 2.840185 2.514215 3.911564 4.341666 5.750959 5.841994 7.074177 6.157828 4.614419 4.319059 6.502474 5.856998 1.810943 0.000000 4.637284 4.223360 2.177585 2.789015 5.253975 4.883220 6.658788 6.367586 7.009075 3.480466 1.096528 2.525255 2.982862 2.672932 5.309955 5.275347 7.427728 6.974083 6.919767 6.746642 8.091196 6.992165 3.823079 3.846095 0.000000 4.123405 4.673310 2.182684 3.502755 6.004385 4.858443 7.198535 6.273402 7.246165 2.786129 1.095943 2.510224 3.748806 3.841349 6.205514 6.221374 8.115980 7.435016 6.715835 6.452153 8.264994 7.290896 3.187524 2.664325 1.764506 0.000000 4.150558 4.139503 2.189486 2.829069 5.337168 4.587712 6.555627 6.055743 6.925401 2.787537 1.096023 3.101962 2.546972 3.294417 5.742798 5.278130 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13229 0.85937 0.94242 0.89850 0.98417 1.16403 1.30151 0.14818 0.36289 0.45950 1.17423 0.81408 0.73427 0.36380 0.88770 0.90219 0.84351 -0.11493 -0.09885 0.24187 1.17429 0.81419 0.72325 0.53973 0.86787 0.85995 0.90047 0.02474 0.01347 0.13672 1.17424 0.81414 0.72185 0.65316 0.87963 0.89237 0.91378 0.08221 0.18387 0.22925 1.17425 0.81418 0.72258 0.65258 0.87099 0.89599 0.91351 0.07974 0.19320 0.21666 1.17440 0.81387 0.76111 0.35502 0.82293 0.89235 0.83330 -0.05638 0.05867 0.20807 1.17428 0.81426 0.72288 0.62329 0.88156 0.87684 0.90354 0.14214 0.09336 0.18200 1.17423 0.81418 0.72404 0.63214 0.86688 0.90087 0.92220 0.07879 0.16228 0.22032 1.17428 0.81428 0.72290 0.62104 0.89345 0.86604 0.90354 0.17111 0.06178 0.17793 1.17441 0.81410 0.74805 0.61751 0.73332 0.91887 0.93982 0.08922 0.14873 0.17094 1.17421 0.81430 0.72464 0.70308 0.88261 0.92067 0.92184 0.15813 0.22212 0.22614 0.51058 0.25787 0.51160 0.27826 0.51354 0.26849 0.51303 0.27801 0.51482 0.27466 0.51624 0.28190 0.51396 0.28335 0.51133 0.26679 0.50941 0.26158 0.51630 0.27647 0.51396 0.28217 0.51674 0.28386 0.51727 0.26496 0.51396 0.26504 0.51498 0.26513 0.51404 0.27364 -0.6990 -1.1903 -0.1403 1.3875 -62.6061 -69.8236 -67.1425 0.2885 0.2826 -0.3704 3.9180 -3.2995 -0.6184 0.2885 0.2826 -0.3704 -0.7932 4.5535 1.7934 1.2831 10.8004 1.0809 -0.2418 3.6302 2.3006 -0.1177 -1937.7275 -633.8427 -143.3691 -25.4178 -11.1212 -7.6371 3.9470 -2.0057 1.7059 -413.1227 -344.3116 -124.5215 -2.0561 -3.7678 -1.3749 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,7,9,5,8,4,10,3,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s2;s5;s6;s7s8;s1s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456370 0.000000 2.502287 2.548805 0.000000 2.957006 1.522106 1.548823 0.000000 3.846329 1.522219 3.940453 2.602448 0.000000 1.419475 1.364856 2.849802 2.521795 2.511999 0.000000 4.255284 2.559315 5.104380 3.952256 1.546572 2.854203 0.000000 2.414047 2.557722 4.335562 3.952434 3.022777 1.512580 2.539780 0.000000 3.768984 2.900572 5.177287 4.404534 2.541634 2.527023 1.546177 1.546528 0.000000 1.478249 2.813498 1.540437 2.506722 4.325995 2.437510 5.111391 3.759092 4.963263 0.000000 3.857526 3.906881 1.541989 2.568350 5.166907 4.337390 6.446662 5.836112 6.671315 2.539020 0.000000 2.692584 2.892420 1.108831 2.170764 4.202724 3.048181 5.323055 4.388520 5.167639 2.148236 2.176059 0.000000 3.585053 2.176001 2.189500 1.112876 2.975560 3.188911 4.286821 4.569097 5.003225 2.919984 2.689611 3.079737 0.000000 3.859387 2.160705 2.186001 1.110102 2.757992 3.306068 4.260094 4.614002 4.786372 3.459596 2.919574 2.425375 1.770868 0.000000 4.434575 2.163965 4.232846 2.941843 1.112685 3.160266 2.186941 3.630142 2.927454 4.889335 5.420007 4.259553 3.497184 2.681382 0.000000 4.528435 2.160125 4.269869 2.768378 1.110794 3.307899 2.187885 3.937433 3.495540 4.742710 5.253816 4.729827 2.729582 2.871057 1.770307 0.000000 5.329275 3.499397 6.030050 4.777994 2.188257 3.917763 1.106800 3.506450 2.195407 6.167398 7.329306 6.192240 5.078251 4.893290 2.435617 2.592946 0.000000 4.368741 2.930922 5.381075 4.259486 2.182843 3.093113 1.108553 2.754509 2.175891 5.168743 6.645970 5.784247 4.361326 4.760902 3.086508 2.441729 1.782605 0.000000 2.767439 3.196703 4.891953 4.534668 3.630671 2.151404 2.933429 1.109318 2.195058 4.048250 6.302096 5.123187 4.945179 5.336026 4.427563 4.354049 3.892338 2.717017 0.000000 2.540938 3.326199 4.654810 4.571805 3.926969 2.139556 3.498485 1.107423 2.201476 4.003393 6.164988 4.491124 5.322892 5.181529 4.343316 4.917337 4.359800 3.818128 1.770947 0.000000 4.588037 3.964023 6.223466 5.480561 3.509112 3.470940 2.197583 2.185964 1.106489 5.872808 7.721228 6.214594 6.020622 5.883853 3.885536 4.352687 2.510468 2.548047 2.446236 2.617817 0.000000 4.077217 3.135881 5.219689 4.503314 2.759005 2.901788 2.177419 2.182868 1.108348 5.233192 6.721505 4.992591 5.271050 4.669299 2.713008 3.816826 2.548061 3.088974 3.091258 2.450765 1.781548 0.000000 2.113223 3.060058 2.184593 2.742119 4.450364 2.822711 5.180315 4.078934 5.256648 1.111296 2.817334 3.077822 2.724953 3.807172 5.192066 4.652431 6.243789 5.015359 4.117410 4.523535 6.109727 5.714617 0.000000 2.057718 3.857264 2.207194 3.491521 5.377734 3.318476 6.107394 4.471659 5.789691 1.103064 2.800111 2.519609 3.911113 4.337746 5.878804 5.837125 7.170401 6.171471 4.719874 4.485429 6.643434 6.002848 1.806287 0.000000 4.684645 4.269824 2.193616 2.796380 5.319627 4.942573 6.734702 6.438219 7.073864 3.504779 1.105619 2.556666 2.911131 2.718469 5.386555 5.323509 7.504180 7.039234 7.007940 6.797083 8.161472 7.009132 3.809796 3.832316 0.000000 4.174037 4.737561 2.203928 3.534601 6.089816 4.931771 7.294386 6.370201 7.343524 2.831226 1.106006 2.507678 3.753134 3.884963 6.321143 6.274021 8.216087 7.500633 6.821835 6.537130 8.366142 7.356278 3.239236 2.643242 1.786971 0.000000 4.183101 4.169844 2.196253 2.864442 5.366962 4.635129 6.601026 6.123395 6.982492 2.781732 1.107428 3.103214 2.547385 3.384208 5.785790 5.270878 7.497381 6.627614 6.422745 6.579954 7.995069 7.188883 2.604386 3.117657 1.785682 1.790041 0.000000 2.2845362 0.7294809 0.5818404 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4669 LenP2D= 16377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.36D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.989666317983 -465.064950710565 -0.075284392582 -465.227190795599 -0.162240085035 -465.224792638697 0.002398156902 -465.240711495813 -0.015918857116 -465.240965613953 -0.000254118140 -465.240978681506 -0.000013067553 -465.240981008420 -0.000002326914 -465.241106235103 -0.000125226683 -465.241106388905 -0.000000153802 -465.241106385407 0.000000003498 -465.241106405273 -0.000000019865 -465.241106405891 -0.000000000618 -465.241106405939 -0.000000000048 -465.241106405947 -0.000000000008 -465.241106405947 -0.000000000001 -465.241106406 16 4.631717015986e+02 -2.375875829117e+03 8.007066610444e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.75002548e-01 -4.68309844e-01 -5.52024245e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001155493 0.015346251 0.000898646 0.002541067 -0.010947898 -0.001316675 -0.003434910 -0.001236036 0.001481818 -0.005069726 0.000046117 0.002108317 0.005682288 -0.003517661 -0.000246815 0.008405651 0.011892483 0.002410642 0.005053209 -0.004913674 -0.001825981 0.007720014 0.001822202 0.000096019 0.006576767 0.002665396 0.002455088 -0.002081915 0.005349622 0.006775451 -0.003768504 -0.000271926 0.003161475 0.000052621 0.000408669 -0.006562786 -0.003012131 -0.001146438 -0.001518098 0.000164785 -0.000865752 0.000966253 0.000916084 -0.002105843 0.000961890 -0.000630886 -0.001504814 -0.000327640 0.001289006 -0.001100486 0.000578824 -0.000866332 0.001285550 -0.000919051 0.000234698 -0.000330822 0.000173574 -0.001842121 -0.001789458 -0.000725840 0.001309373 0.000373084 -0.000219874 -0.000936525 -0.000949400 0.000465348 -0.005305065 -0.003770270 -0.004083518 -0.006865183 -0.003474601 -0.002527632 -0.000683700 -0.005426718 0.002950073 -0.004839682 0.004658877 0.002066013 0.000546610 -0.000496453 -0.007275521 0.015346251 0.004005933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -465.245643700100 -465.245672716357 -0.000029016257 -465.245672497470 0.000000218886 -465.245672865329 -0.000000367858 -465.245672919074 -0.000000053745 -465.245672924373 -0.000000005299 -465.245672924434 -0.000000000061 -465.245672924422 0.000000000011 -465.245672924435 -0.000000000013 -465.245672924 9 4.627681652942e+02 -2.363022646895e+03 7.945270807134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.767422 -9.937382 -9.932969 -9.903249 -9.892316 -9.888862 -9.888044 -9.887526 -9.886606 -9.885515 -9.883421 -0.942255 -0.747071 -0.732126 -0.674509 -0.661760 -0.615165 -0.589515 -0.549590 -0.536710 -0.499638 -0.457396 -0.428076 -0.419393 -0.404989 -0.385039 -0.372613 -0.363663 -0.360621 -0.354763 -0.338739 -0.335009 -0.326131 -0.318339 -0.306556 -0.289792 -0.279703 -0.277989 -0.260558 -0.255419 -0.242912 -0.162619 0.016141 0.064695 0.081000 0.099438 0.110540 0.113653 0.122190 0.123050 0.133160 0.140209 0.149629 0.151651 0.159601 0.169139 0.172814 0.180494 0.186000 0.187950 0.196777 0.202063 0.209557 0.212703 0.218541 0.227159 0.238313 0.247535 0.250783 0.259611 0.277639 0.282097 0.297015 0.307798 0.313379 0.323045 0.326011 0.334602 0.346134 0.351971 0.378977 0.389770 0.395155 0.398964 0.410395 0.417543 0.436396 0.440972 0.468277 0.479103 0.498748 0.500797 0.517042 0.524577 0.558003 0.576654 0.591307 0.637194 0.661238 0.686642 0.771307 0.806082 0.848684 0.871315 0.892827 0.908156 0.935026 0.942385 0.973974 0.981693 0.997117 1.044982 1.047171 1.072665 1.077641 1.093645 1.110527 1.117785 1.137108 1.148543 1.158073 1.169083 1.198480 1.235756 1.245685 1.286314 1.329423 1.412871 1.444366 1.477996 1.812030 22.406754 22.528235 22.572649 22.602495 22.619823 22.648195 22.670016 22.690752 22.694537 22.767938 41.585499 29.116411 15.958513 15.956197 15.958593 15.956855 15.957587 15.956769 15.956989 15.958569 15.958384 15.955507 2.487706 1.436864 1.400913 1.487592 1.498187 1.478179 1.549652 1.434166 1.471590 1.294935 1.357728 1.058983 1.157637 1.078454 1.101291 1.066173 1.106651 1.356910 1.079678 1.165559 1.331325 1.206282 1.415413 1.330256 1.190538 1.272683 1.299637 1.507998 1.591253 1.845396 1.634081 1.601476 1.854809 1.120993 1.093298 1.067284 1.118714 1.258223 1.047712 1.137117 1.038546 1.343521 1.014891 1.302090 1.002032 1.504842 1.255637 1.444186 1.159339 1.431658 1.325350 1.136913 1.395072 1.473963 1.493104 1.660835 1.217815 1.575395 1.304364 1.394972 1.532683 1.498882 1.326148 1.332610 1.389340 1.359306 1.487114 1.788422 1.855735 1.788057 1.512790 2.136878 1.486873 1.692358 2.028694 2.220140 2.457296 1.706665 2.238490 2.038616 2.136025 2.560386 2.597766 1.663101 2.472040 2.056117 2.123768 1.955204 1.955308 2.079609 2.180579 3.100603 2.891725 2.913296 2.765699 3.125425 3.030758 3.043632 3.094092 3.090000 2.907834 2.782621 2.645762 2.681468 2.754770 2.670130 2.597119 2.658305 2.676811 2.757032 2.703918 2.722048 2.782273 2.964957 2.672327 2.729505 2.870998 2.728074 2.931157 5.384777 57.410139 57.413639 57.412658 57.400186 57.409604 57.393451 57.380445 57.387849 57.379825 57.391541 105.841544 4.627681652942D+02 PT751.800S Sat Mar 3 04:58:37 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 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252858 0.252152 -0.054686 -0.544503 -0.533671 0.136648 -0.414156 -0.495936 -0.406345 -0.354974 -0.747723 0.231555 0.210136 0.217968 0.208960 0.210526 0.201861 0.202685 0.221874 0.229013 0.207227 0.203867 0.199401 0.217777 0.221000 0.219881 0.212320 0.00000 -9.88886 -9.88804 -9.88753 -9.88661 -9.88551 -9.88342 -0.94226 -0.74707 -0.73213 -0.67451 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22.64819 22.67002 22.69075 22.69454 22.76794 41.58550 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76742 -9.93738 -9.93297 -9.90325 -9.89232 -9.88886 -9.88804 -9.88753 -9.88661 -9.88551 -9.88342 -0.94226 -0.74707 -0.73213 -0.67451 -0.66176 -0.61517 -0.58952 -0.54959 -0.53671 -0.49964 -0.45740 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13236 0.85932 0.94586 0.91142 0.97352 1.14952 1.29724 0.16893 0.36567 0.46061 1.17429 0.81410 0.73435 0.39592 0.87658 0.89249 0.83312 -0.10236 -0.10551 0.24792 1.17431 0.81418 0.72390 0.53963 0.86007 0.85837 0.90408 0.02717 0.01609 0.15064 1.17427 0.81415 0.72155 0.65817 0.87019 0.88833 0.91309 0.07660 0.17841 0.22553 1.17428 0.81419 0.72207 0.66030 0.86366 0.89071 0.91261 0.07738 0.19009 0.21482 1.17446 0.81390 0.75925 0.39272 0.81237 0.87858 0.82641 -0.04952 0.05593 0.21568 1.17430 0.81427 0.72264 0.62916 0.87765 0.87536 0.90050 0.14154 0.09763 0.17776 1.17425 0.81419 0.72408 0.63918 0.85832 0.89927 0.92355 0.07941 0.15836 0.21900 1.17430 0.81428 0.72300 0.62757 0.88998 0.86245 0.90101 0.17070 0.06577 0.17088 1.17443 0.81412 0.74595 0.62566 0.74017 0.90996 0.92797 0.09180 0.14910 0.15689 1.17425 0.81432 0.72331 0.71183 0.87552 0.91465 0.91542 0.15826 0.22119 0.22149 0.51462 0.25188 0.51021 0.28546 0.51210 0.27349 0.51193 0.28060 0.51308 0.27722 0.51509 0.28341 0.51332 0.28505 0.51127 0.26776 0.50990 0.26193 0.51532 0.27782 0.51339 0.28458 0.51301 0.29644 0.51671 0.26677 0.51014 0.27076 0.51077 0.27226 0.50964 0.28345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264444 0.239100 -0.068432 -0.520305 -0.520103 0.120232 -0.410806 -0.489617 -0.399931 -0.336047 -0.730246 0.233503 0.204323 0.214409 0.207469 0.209695 0.201499 0.201636 0.220978 0.228164 0.206859 0.202033 0.190541 0.216518 0.219092 0.216972 0.206906 0.00000 -2.32337677e-01 -5.27063701e-01 -4.91487428e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5905 -1.3397 -0.1249 1.4694 -61.8714 -70.1490 -67.4419 0.3913 0.3603 -0.4212 4.6161 -3.6616 -0.9545 0.3913 0.3603 -0.4212 -1.4803 1.7212 1.5136 2.0892 10.6083 0.8956 -0.1947 2.7947 2.1304 0.0128 -1975.8221 -639.6987 -148.1806 -27.8820 -9.6005 -6.5506 2.2473 -0.7228 1.0227 -420.2057 -354.4498 -125.4789 -3.3277 -2.2727 -0.4530 0 -465.2456729 3.115E-9 3.295E-5 3.4319258,-2.7222999,-0.7096259,0.2909489,0.2678536,-0.3131818 C01 [X(C10H16O1)] -0.2323377 -0.5270637 -0.0491487 @ 0.000016286 -0.000123257 0.000045418 0.000012176 -0.000060219 -0.000003905 -0.000081021 -0.000000650 0.000006314 0.000051992 0.000035979 0.000005775 -0.000008546 -0.000017383 -0.000038443 -0.000066763 0.000155991 0.000014443 -0.000013696 0.000038787 0.000029029 0.000011571 -0.000038555 0.000012707 -0.000037408 -0.000017694 -0.000026012 0.000040035 0.000040908 -0.000043876 0.000077835 0.000002226 0.000019532 0.000010174 -0.000002165 0.000002304 0.000003199 -0.000005609 -0.000000991 -0.000027136 -0.000002961 0.000014763 0.000007286 0.000017822 0.000002716 0.000015021 -0.000008844 0.000011774 0.000013114 -0.000010292 -0.000006563 -0.000004864 -0.000016412 -0.000008803 -0.000010092 0.000007085 -0.000023741 0.000005108 0.000011700 -0.000025607 0.000012477 0.000005279 -0.000013586 0.000012835 0.000022277 -0.000009723 -0.000011644 -0.000004195 -0.000003679 0.000002833 -0.000003414 0.000000321 -0.000004485 -0.000013851 0.000018941 -0.000019464 -0.000005023 0.000009501 -0.000006825 -0.000007528 0.000011389 136.1064 AuxInfo=1/0/N:11,7,9,5,8,4,10,3,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s2;s5;s6;s7s8;s1s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000266999 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:11,7,9,5,8,4,10,3,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s2;s5;s6;s7s8;s1s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21659.inp" -scrdir="/scratch/" chk=000266999-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 000266999 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 16 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000167 0.000039 0.004131 0.001154 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.590366e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.4817352322 142 328 142 42 42 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,7,9,5,8,4,10,3,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s2;s5;s6;s7s8;s1s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.456370 0.000000 2.502287 2.548805 0.000000 2.957006 1.522106 1.548822 0.000000 3.846329 1.522219 3.940453 2.602448 0.000000 1.419475 1.364857 2.849802 2.521795 2.511999 0.000000 4.255284 2.559315 5.104379 3.952256 1.546572 2.854203 0.000000 2.414047 2.557722 4.335561 3.952434 3.022777 1.512579 2.539780 0.000000 3.768984 2.900573 5.177286 4.404534 2.541634 2.527023 1.546177 1.546528 0.000000 1.478250 2.813498 1.540437 2.506722 4.325995 2.437510 5.111391 3.759092 4.963263 0.000000 3.857526 3.906881 1.541988 2.568350 5.166906 4.337390 6.446661 5.836111 6.671314 2.539020 0.000000 2.692584 2.892419 1.108832 2.170764 4.202723 3.048180 5.323055 4.388520 5.167638 2.148236 2.176060 0.000000 3.585052 2.176000 2.189499 1.112876 2.975560 3.188911 4.286820 4.569096 5.003225 2.919983 2.689611 3.079737 0.000000 3.859387 2.160705 2.186000 1.110102 2.757992 3.306068 4.260094 4.614002 4.786372 3.459595 2.919574 2.425374 1.770868 0.000000 4.434575 2.163965 4.232846 2.941844 1.112685 3.160266 2.186941 3.630142 2.927454 4.889335 5.420007 4.259553 3.497184 2.681383 0.000000 4.528435 2.160124 4.269868 2.768377 1.110794 3.307898 2.187884 3.937433 3.495539 4.742710 5.253816 4.729827 2.729581 2.871057 1.770307 0.000000 5.329274 3.499397 6.030049 4.777995 2.188257 3.917763 1.106800 3.506450 2.195406 6.167398 7.329306 6.192240 5.078251 4.893290 2.435616 2.592946 0.000000 4.368741 2.930922 5.381075 4.259486 2.182844 3.093113 1.108552 2.754509 2.175891 5.168743 6.645970 5.784247 4.361326 4.760903 3.086508 2.441729 1.782605 0.000000 2.767438 3.196703 4.891953 4.534668 3.630671 2.151405 2.933429 1.109319 2.195059 4.048251 6.302096 5.123187 4.945179 5.336026 4.427564 4.354049 3.892338 2.717018 0.000000 2.540938 3.326200 4.654811 4.571805 3.926969 2.139556 3.498485 1.107423 2.201476 4.003393 6.164988 4.491124 5.322892 5.181530 4.343317 4.917337 4.359799 3.818128 1.770948 0.000000 4.588037 3.964023 6.223465 5.480561 3.509112 3.470940 2.197583 2.185964 1.106489 5.872808 7.721227 6.214594 6.020622 5.883853 3.885536 4.352687 2.510467 2.548047 2.446236 2.617817 0.000000 4.077217 3.135882 5.219689 4.503315 2.759005 2.901788 2.177420 2.182868 1.108348 5.233193 6.721505 4.992591 5.271051 4.669300 2.713009 3.816826 2.548061 3.088974 3.091259 2.450765 1.781548 0.000000 2.113223 3.060058 2.184593 2.742119 4.450364 2.822711 5.180315 4.078935 5.256648 1.111296 2.817334 3.077823 2.724953 3.807172 5.192066 4.652431 6.243789 5.015359 4.117410 4.523536 6.109727 5.714617 0.000000 2.057718 3.857264 2.207195 3.491521 5.377733 3.318476 6.107394 4.471659 5.789691 1.103064 2.800111 2.519609 3.911113 4.337746 5.878804 5.837124 7.170401 6.171471 4.719873 4.485429 6.643434 6.002848 1.806287 0.000000 4.684646 4.269825 2.193617 2.796380 5.319627 4.942574 6.734702 6.438219 7.073865 3.504780 1.105620 2.556667 2.911132 2.718469 5.386556 5.323510 7.504181 7.039235 7.007940 6.797084 8.161472 7.009133 3.809797 3.832317 0.000000 4.174038 4.737560 2.203928 3.534601 6.089815 4.931771 7.294385 6.370200 7.343524 2.831225 1.106005 2.507678 3.753133 3.884962 6.321143 6.274021 8.216086 7.500633 6.821835 6.537130 8.366141 7.356278 3.239236 2.643242 1.786971 0.000000 4.183101 4.169844 2.196252 2.864442 5.366961 4.635129 6.601025 6.123395 6.982492 2.781731 1.107428 3.103214 2.547384 3.384208 5.785790 5.270878 7.497381 6.627614 6.422745 6.579955 7.995069 7.188883 2.604386 3.117658 1.785683 1.790041 0.000000 C10H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:11,7,9,5,8,4,10,3,2,6,1/CRV:9.3,10.3/rA:27OC3CCCC3CCCCCHHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s1s2;s5;s6;s7s8;s1s3;s3;s3;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2845363 0.7294810 0.5818404 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= 4851 NPrTT= 24150 LenC2= 4669 LenP2D= 16377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.36D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -465.007469793310 -465.078449417124 -0.070979623815 -465.229935099838 -0.151485682713 -465.227596587341 0.002338512496 -465.245291958156 -0.017695370815 -465.245554893922 -0.000262935766 -465.245572102672 -0.000017208749 -465.245575211387 -0.000003108715 -465.245668687592 -0.000093476205 -465.245668861995 -0.000000174404 -465.245668858863 0.000000003132 -465.245668879929 -0.000000021066 -465.245668881050 -0.000000001121 -465.245668881198 -0.000000000148 -465.245668881208 -0.000000000010 -465.245668881212 -0.000000000004 -465.245668881 16 4.627681705441e+02 -2.363022649057e+03 7.945270743999e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016704. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.65D+02 9.32D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 5.73D+01 2.28D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 1.69D-01 3.63D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 3.30D-05 5.03D-04. 37 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 1.34D-09 3.36D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 6.99D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.068 -0.654 110.217 1.119 0.209 80.032 168.314 -2.597 209.946 2.303 -0.079 138.693 (Enter /mnt/data/applications/G09/g09/l716.exe) PT958.400S Sat Mar 3 05:02:47 2018 -18.76742 -9.93738 -9.93297 -9.90325 -9.89232 -9.88886 -9.88804 -9.88752 -9.88661 -9.88552 -9.88342 -0.94226 -0.74707 -0.73213 -0.67451 -0.66176 -0.61516 -0.58952 -0.54959 -0.53671 -0.49964 -0.45739 -0.42808 -0.41939 -0.40499 -0.38504 -0.37261 -0.36366 -0.36062 -0.35476 -0.33874 -0.33501 -0.32613 -0.31834 -0.30656 -0.28979 -0.27970 -0.27799 -0.26056 -0.25542 -0.24291 -0.16262 0.01614 0.06469 0.08100 0.09944 0.11054 0.11365 0.12219 0.12305 0.13316 0.14021 0.14963 0.15165 0.15960 0.16914 0.17281 0.18049 0.18600 0.18795 0.19678 0.20206 0.20956 0.21270 0.21854 0.22716 0.23831 0.24753 0.25078 0.25961 0.27764 0.28210 0.29701 0.30780 0.31337 0.32304 0.32601 0.33460 0.34613 0.35197 0.37898 0.38977 0.39515 0.39896 0.41039 0.41754 0.43640 0.44097 0.46827 0.47910 0.49875 0.50080 0.51704 0.52458 0.55799 0.57665 0.59131 0.63719 0.66124 0.68664 0.77131 0.80607 0.84868 0.87131 0.89283 0.90816 0.93502 0.94239 0.97398 0.98169 0.99712 1.04498 1.04717 1.07266 1.07764 1.09364 1.11053 1.11778 1.13711 1.14854 1.15807 1.16908 1.19848 1.23576 1.24568 1.28631 1.32942 1.41287 1.44436 1.47799 1.81202 22.40675 22.52824 22.57265 22.60250 22.61982 22.64819 22.67002 22.69075 22.69454 22.76794 41.58550 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264441 0.239095 -0.068382 -0.520330 -0.520114 0.120252 -0.410852 -0.489644 -0.399886 -0.336058 -0.730246 0.233495 0.204329 0.214414 0.207471 0.209699 0.201505 0.201651 0.220982 0.228163 0.206855 0.202025 0.190540 0.216517 0.219089 0.216969 0.206902 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.264441 0.239095 0.165114 -0.101587 -0.102944 0.120252 -0.007696 -0.040499 0.008993 0.070999 -0.087286 0.00000 2.37406699e-01 -5.24404788e-01 5.32040051e-02 1.26068032e+02 -6.54482764e-01 1.10217035e+02 1.11899258e+00 2.09063887e-01 8.00324485e+01 -17.1992 0.0006 0.0008 0.0010 5.8172 10.2795 72.1347 124.1388 140.9355 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 72.0478 124.1276 140.9067 204.5108 215.9911 234.9955 292.0047 315.0385 343.4142 372.3229 411.6612 444.2957 463.2982 540.7625 549.6104 638.3163 687.2134 815.6992 835.6384 859.8867 864.6992 880.2001 903.5534 925.8619 953.8967 978.6939 983.5884 1069.6686 1072.1509 1085.6916 1089.9931 1125.6090 1134.0663 1143.0835 1166.1031 1170.9460 1186.1677 1202.1892 1235.6081 1255.0219 1259.6158 1287.8214 1308.7777 1331.2891 1336.7987 1339.3561 1346.6217 1358.5545 1365.0185 1391.2852 1451.4365 1456.5561 1462.0872 1465.1516 1467.9765 1474.0346 1477.4705 1477.7815 1700.7604 2927.4021 2932.1301 2956.4569 2968.0816 2968.8297 2969.5379 2977.1834 2980.4057 2986.2657 2999.4532 3023.3899 3038.5183 3048.4888 3062.4733 3070.3662 3075.6121 2.9131 2.2991 2.0852 1.0654 2.7783 2.7283 1.8244 2.2829 2.8949 3.8152 2.5881 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