Gaussian 09 GINC-KIMIK2022 CBGUSER 000174452 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:6,7,4,5,8,10,9,3,2,1/E:(1,2)(3,4)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2711.inp" -scrdir="/scratch/" chk=000174452.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000174452 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 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 9 24 10 25 4 5 8 6 11 12 7 13 14 7 15 16 17 18 9 19 20 10 21 22 23 1.428 0.9725 1.4243 0.9724 1.4627 1.4626 1.4553 1.5215 1.0976 1.0945 1.5216 1.0944 1.0976 1.5256 1.0947 1.0964 1.0963 1.0946 1.5275 1.0982 1.0989 1.5253 1.0961 1.0932 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 3 3 3 9 9 19 1 1 1 8 8 10 2 2 2 9 9 22 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 24 25 5 8 8 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 8 10 21 10 21 21 9 22 23 22 23 23 107.5765 107.4319 105.041 112.4454 112.4427 102.9651 111.8087 112.1598 109.6545 111.6102 108.5775 102.9218 113.0604 111.8584 110.3864 109.7096 108.7793 105.1753 111.5054 110.8241 111.7336 109.7612 107.8579 105.1472 110.84 111.5226 109.7296 111.7436 107.8731 112.8901 109.5052 111.2695 108.5443 108.9404 105.3857 109.525 108.4926 105.2059 113.1284 111.1424 109.0123 108.8464 107.738 107.5758 112.2639 111.384 108.859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 25 25 25 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 1 1 1 8 8 8 21 21 21 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 10 21 9 22 23 6 11 12 6 11 12 7 13 14 7 13 14 9 19 20 9 19 20 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 1 10 21 1 10 21 1 10 21 2 22 23 2 22 23 2 22 23 -58.1573 177.9217 61.3783 57.9866 179.9584 -62.8277 42.1349 -75.5027 162.2561 164.7307 47.0931 -75.1481 -42.2702 -161.3556 75.4307 -164.8677 76.0469 -47.1669 -178.5602 60.3889 -55.7105 -60.2388 178.7103 62.6109 -24.8772 -146.1592 93.6751 94.2689 -27.013 -147.1787 -145.3762 93.3419 -26.8238 25.2326 -93.2741 146.5186 146.1628 27.6561 -92.5512 -93.9734 147.5199 27.3126 -0.218 119.0328 -121.3594 120.9146 -119.8346 -0.2268 -119.4821 -0.2313 119.3765 179.729 -59.1124 63.9112 -58.6758 62.4828 -174.4936 55.5908 176.7494 -60.227 -59.4277 -178.6104 59.0177 178.8322 59.6495 -62.7224 54.6371 -64.5457 173.0825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3927 LenP2D= 13859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.25D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00002 0.00189 0.00274 0.00397 0.00473 0.00726 0.01172 0.01978 0.02578 0.03411 0.03902 0.04263 0.04574 0.05147 0.05168 0.05245 0.05625 0.05680 0.05899 0.05995 0.06013 0.06178 0.06264 0.06994 0.07288 0.07754 0.08167 0.08544 0.09414 0.09435 0.09667 0.11490 0.11696 0.12800 0.13898 0.14876 0.15340 0.16292 0.17871 0.19587 0.20614 0.20804 0.22189 0.23059 0.26952 0.28653 0.29180 0.30304 0.30520 0.33358 0.33749 0.33898 0.33969 0.34016 0.34100 0.34176 0.34238 0.34284 0.34301 0.34318 0.34357 0.34693 0.34846 0.35012 0.36467 0.38836 0.44023 0.52869 0.53000 RFO step: Lambda=-1.31628210D-08. 1 2 0.00085824 0.00000063 0.00001106 0.00001105 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 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 D67 D68 D69 2.80566 1.86981 2.76788 1.87699 2.80706 2.81714 2.78035 2.91302 2.11894 2.08748 2.94908 2.08775 2.11676 2.95296 2.08578 2.08557 2.08420 2.08665 2.91345 2.09143 2.12828 2.89531 2.09847 2.07865 2.10030 1.91467 1.85322 1.85317 2.00375 2.01334 1.79131 1.95619 1.92867 1.92564 1.97837 1.88425 1.83404 1.93118 1.93625 1.96247 1.92517 1.87574 1.81022 1.96082 1.91172 1.96610 1.92461 1.88954 1.83382 1.95094 1.92557 1.94007 1.94000 1.87457 1.96341 1.89963 1.94850 1.88542 1.89460 1.86893 1.92008 1.81823 1.90480 1.97728 1.93771 1.90124 1.93272 1.86409 1.94024 1.92310 1.89874 1.90477 -1.18131 2.97718 0.94868 0.88315 2.97727 -1.22974 0.74172 -1.32425 2.85647 2.98806 0.92209 -1.18037 -0.54125 -2.66365 1.53925 -2.78195 1.37883 -0.70145 2.92162 0.83275 -1.22651 -1.19793 2.99639 0.93712 -0.63574 -2.76388 1.41872 1.45163 -0.67651 -2.77709 -2.71608 1.43897 -0.66162 0.12635 -1.97978 2.21876 2.22820 0.12208 -1.96257 -1.96155 2.21551 0.13087 0.31033 2.42360 -1.77247 2.43494 -1.73497 0.35214 -1.73515 0.37813 2.46523 -3.11487 -1.08786 1.05797 -1.01777 1.00924 -3.12811 1.00312 3.03013 -1.10723 -1.04312 -3.10157 1.09414 -3.12948 1.09526 -0.99221 0.98786 -1.07059 3.12512 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00001 0.00002 0.00001 0.00002 -0.00006 0.00001 0.00004 0.00002 -0.00001 -0.00010 -0.00002 0.00004 0.00014 -0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00003 0.00001 -0.00027 -0.00016 0.00007 0.00014 -0.00012 -0.00005 0.00001 0.00004 -0.00002 -0.00010 0.00001 -0.00002 0.00001 0.00005 0.00005 0.00025 -0.00013 0.00005 -0.00008 -0.00005 -0.00003 0.00012 -0.00021 0.00007 -0.00019 0.00019 0.00003 0.00004 -0.00007 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00004 0.00006 -0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00003 -0.00007 0.00004 -0.00082 -0.00077 -0.00081 0.00015 0.00017 0.00022 0.00048 0.00044 0.00058 0.00022 0.00018 0.00032 -0.00205 -0.00201 -0.00206 -0.00166 -0.00161 -0.00167 0.00092 0.00095 0.00096 0.00045 0.00048 0.00049 0.00128 0.00129 0.00138 0.00123 0.00124 0.00132 0.00123 0.00124 0.00133 0.00280 0.00307 0.00313 0.00275 0.00302 0.00308 0.00285 0.00312 0.00318 -0.00250 -0.00278 -0.00275 -0.00254 -0.00283 -0.00279 -0.00266 -0.00295 -0.00292 0.00060 0.00054 0.00054 0.00053 0.00047 0.00047 0.00054 0.00048 0.00048 -0.00003 -0.00002 -0.00005 0.00000 0.00001 -0.00002 0.00003 0.00004 0.00001 0.00025 0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00005 0.00007 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00008 0.00001 -0.00003 -0.00005 0.00000 0.00003 0.00000 -0.00007 -0.00002 0.00017 0.00005 -0.00013 0.00007 0.00001 0.00005 -0.00005 -0.00012 0.00003 0.00011 0.00006 -0.00003 -0.00008 -0.00011 0.00005 0.00000 -0.00003 0.00003 0.00005 -0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00003 -0.00007 0.00007 -0.00006 0.00009 -0.00006 -0.00001 0.00009 -0.00004 -0.00005 0.00005 -0.00009 0.00005 0.00008 -0.00004 0.00003 0.00002 -0.00004 -0.00003 0.00010 -0.00008 0.00069 0.00063 0.00070 -0.00021 -0.00022 -0.00033 -0.00054 -0.00053 -0.00062 -0.00054 -0.00053 -0.00061 0.00085 0.00085 0.00077 0.00074 0.00073 0.00065 -0.00113 -0.00113 -0.00110 -0.00096 -0.00096 -0.00093 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00002 -0.00005 -0.00009 -0.00005 -0.00084 -0.00088 -0.00093 -0.00074 -0.00077 -0.00082 -0.00081 -0.00085 -0.00090 0.00051 0.00051 0.00056 0.00050 0.00049 0.00055 0.00049 0.00048 0.00054 -0.00073 -0.00067 -0.00063 -0.00067 -0.00061 -0.00057 -0.00068 -0.00062 -0.00058 0.00008 0.00006 0.00012 0.00008 0.00006 0.00012 -0.00003 -0.00005 0.00001 0.00012 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00006 0.00012 -0.00001 -0.00001 -0.00010 -0.00002 0.00001 0.00009 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00001 -0.00012 -0.00010 -0.00005 0.00019 -0.00010 0.00001 -0.00003 -0.00007 0.00001 -0.00004 0.00009 -0.00003 -0.00005 -0.00005 0.00009 0.00020 -0.00015 0.00009 -0.00001 -0.00005 -0.00006 0.00008 -0.00022 0.00007 -0.00014 0.00014 0.00008 -0.00002 0.00001 -0.00003 -0.00002 0.00008 -0.00003 -0.00004 0.00001 -0.00004 0.00002 0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00004 -0.00013 -0.00014 -0.00011 -0.00006 -0.00005 -0.00010 -0.00007 -0.00009 -0.00004 -0.00032 -0.00034 -0.00029 -0.00119 -0.00115 -0.00130 -0.00092 -0.00088 -0.00102 -0.00021 -0.00018 -0.00014 -0.00051 -0.00048 -0.00044 0.00129 0.00125 0.00137 0.00126 0.00122 0.00134 0.00119 0.00116 0.00127 0.00195 0.00220 0.00220 0.00200 0.00225 0.00225 0.00204 0.00229 0.00229 -0.00198 -0.00228 -0.00218 -0.00204 -0.00234 -0.00224 -0.00217 -0.00247 -0.00237 -0.00013 -0.00013 -0.00009 -0.00014 -0.00014 -0.00010 -0.00014 -0.00014 -0.00010 0.00004 0.00003 0.00006 0.00007 0.00006 0.00009 0.00000 -0.00001 0.00002 2.80579 1.86981 2.76787 1.87698 2.80707 2.81709 2.78041 2.91313 2.11892 2.08747 2.94897 2.08773 2.11677 2.95306 2.08579 2.08556 2.08420 2.08665 2.91341 2.09143 2.12826 2.89529 2.09846 2.07866 2.10030 1.91464 1.85320 1.85305 2.00365 2.01329 1.79150 1.95608 1.92868 1.92560 1.97830 1.88426 1.83400 1.93127 1.93622 1.96241 1.92512 1.87582 1.81041 1.96067 1.91180 1.96610 1.92455 1.88948 1.83389 1.95072 1.92564 1.93993 1.94013 1.87465 1.96339 1.89964 1.94847 1.88539 1.89468 1.86890 1.92004 1.81823 1.90476 1.97730 1.93776 1.90123 1.93273 1.86410 1.94023 1.92310 1.89877 1.90473 -1.18144 2.97704 0.94856 0.88309 2.97722 -1.22984 0.74165 -1.32435 2.85643 2.98774 0.92175 -1.18066 -0.54244 -2.66480 1.53795 -2.78287 1.37795 -0.70248 2.92142 0.83258 -1.22665 -1.19844 2.99590 0.93668 -0.63445 -2.76262 1.42009 1.45288 -0.67529 -2.77576 -2.71489 1.44012 -0.66035 0.12830 -1.97758 2.22096 2.23020 0.12433 -1.96032 -1.95951 2.21780 0.13315 0.30835 2.42132 -1.77466 2.43290 -1.73731 0.34989 -1.73732 0.37566 2.46287 -3.11500 -1.08799 1.05788 -1.01791 1.00910 -3.12821 1.00298 3.02998 -1.10733 -1.04308 -3.10154 1.09421 -3.12940 1.09532 -0.99212 0.98786 -1.07060 3.12514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.004518 0.000858 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.582429e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 9 24 10 25 4 5 8 6 11 12 7 13 14 7 15 16 17 18 9 19 20 10 21 22 23 1.4847 0.9895 1.4647 0.9933 1.4854 1.4908 1.4713 1.5415 1.1213 1.1046 1.5606 1.1048 1.1201 1.5626 1.1037 1.1036 1.1029 1.1042 1.5417 1.1067 1.1262 1.5321 1.1105 1.1 1.1114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 4 4 5 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 3 3 3 9 9 19 1 1 1 8 8 10 2 2 2 9 9 22 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 24 25 5 8 8 6 11 12 11 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 9 19 20 19 20 20 8 10 21 10 21 21 9 22 23 22 23 23 109.7027 106.1815 106.1789 114.8062 115.3561 102.6348 112.0812 110.5044 110.331 113.3521 107.9595 105.0828 110.6487 110.9391 112.441 110.3043 107.4717 103.7177 112.3466 109.5332 112.6495 110.2719 108.2628 105.07 111.7807 110.3269 111.1579 111.1537 107.4049 112.495 108.8407 111.6406 108.0265 108.5523 107.0817 110.0125 104.1766 109.137 113.2896 111.0225 108.9331 110.7369 106.8047 111.1674 110.1853 108.7897 109.1354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 25 25 25 5 5 5 8 8 8 4 4 4 8 8 8 4 4 4 5 5 5 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 3 19 19 19 20 20 20 1 1 1 8 8 8 21 21 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 8 10 21 9 22 23 6 11 12 6 11 12 7 13 14 7 13 14 9 19 20 9 19 20 7 15 16 7 15 16 7 15 16 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 1 10 21 1 10 21 1 10 21 2 22 23 2 22 23 2 22 -67.6843 170.5796 54.3553 50.6009 170.585 -70.4587 42.4975 -75.874 163.6638 171.2033 52.8318 -67.6304 -31.0114 -152.6159 88.1926 -159.3942 79.0014 -40.1902 167.3966 47.7133 -70.2741 -68.6363 171.6804 53.693 -36.4252 -158.3585 81.2869 83.1722 -38.761 -159.1157 -155.6201 82.4467 -37.908 7.2391 -113.4328 127.1258 127.6665 6.9946 -112.4467 -112.3886 126.9395 7.4982 17.7808 138.8623 -101.5551 139.512 -99.4065 20.1761 -99.4165 21.665 141.2475 -178.4688 -62.3297 60.6174 -58.3139 57.8252 -179.2276 57.4744 173.6135 -63.4394 -59.7664 -177.7069 62.6898 -179.3058 62.7537 -56.8496 56.6003 -61.3402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 130.0804 AuxInfo=1/0/N:6,7,4,5,8,10,9,3,2,1/E:(1,2)(3,4)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.782016 0.000000 3.718493 4.306530 0.000000 4.839897 5.724826 1.462697 0.000000 4.249241 4.579915 1.462608 2.321438 0.000000 6.015884 6.451573 2.335170 1.521490 2.419833 0.000000 5.714899 5.818095 2.334463 2.420223 1.521571 1.525559 0.000000 2.414671 3.776338 1.455312 2.425467 2.425354 3.663826 3.663634 0.000000 1.428046 2.399749 2.486060 3.796398 2.952937 4.796112 4.388216 1.527494 0.000000 2.397406 1.424334 3.014090 4.378003 3.584991 5.199312 4.781919 2.547553 1.525281 0.000000 4.907798 6.254078 2.130050 1.097607 2.715803 2.154779 2.950773 2.620556 4.070989 4.961527 0.000000 5.158131 6.021904 2.131934 1.094507 3.291732 2.177037 3.327129 2.836966 4.231076 4.608577 1.779929 0.000000 4.147106 3.913079 2.142622 3.295690 1.094377 3.320660 2.161705 2.856063 2.802115 3.174102 3.773666 4.157284 0.000000 4.237057 5.061323 2.130603 2.715803 1.097639 2.948377 2.155575 2.621731 3.172359 4.170906 2.658186 3.768936 1.782101 0.000000 6.792839 7.452914 3.247694 2.175874 3.185536 1.094689 2.182306 4.433375 5.655545 6.206940 2.341592 2.757415 4.149085 3.416808 0.000000 6.574909 6.689195 2.878229 2.168649 3.158335 1.096385 2.158796 4.253834 5.311747 5.424675 3.016503 2.362346 3.866697 3.889871 1.771018 0.000000 6.159518 5.757718 2.874112 3.155039 2.168873 2.158348 1.096323 4.250283 4.755385 4.816371 3.889372 3.869064 2.344614 3.018339 2.904783 2.266349 0.000000 6.385171 6.607658 3.248742 3.189040 2.176122 2.182392 1.094639 4.435673 5.125654 5.671178 3.424030 4.160170 2.737240 2.343984 2.336430 2.902726 1.771099 0.000000 2.641972 4.092399 2.095528 2.680073 3.370932 4.089911 4.412522 1.098198 2.146227 2.798587 2.915159 2.651859 3.827641 3.646030 4.845429 4.512138 4.939749 5.263328 0.000000 2.624349 4.548872 2.117948 2.671339 2.724263 3.929378 3.954057 1.098876 2.151839 3.482204 2.393720 3.215424 3.311245 2.462370 4.473434 4.715348 4.743238 4.509815 1.747548 0.000000 2.015403 2.600222 2.798533 4.143406 2.683634 4.902671 4.181542 2.177717 1.096096 2.148765 4.341966 4.798056 2.302318 2.729295 5.705398 5.520609 4.551283 4.747971 3.067680 2.503273 0.000000 3.364682 2.042720 2.728804 4.081219 3.155161 4.620644 4.114353 2.830110 2.187507 1.093237 4.836572 4.351372 2.651811 3.965674 5.679936 4.718363 3.957126 5.049446 3.192109 3.838767 2.543709 0.000000 2.665457 2.042015 3.418547 4.585096 4.317602 5.553386 5.408788 2.841371 2.177986 1.095048 5.197120 4.557874 4.083735 4.929051 6.561206 5.662955 5.446856 6.374872 2.649767 3.814526 3.068786 1.779953 0.000000 0.972520 3.650489 3.906788 4.871940 4.313522 6.074144 5.790402 2.550820 1.955477 3.239864 4.723599 5.281376 4.348898 4.056086 6.726899 6.763804 6.380181 6.335267 2.885646 2.331629 2.252952 4.103972 3.564375 0.000000 2.369073 0.972449 4.776619 6.148545 5.135236 7.033894 6.476451 3.965284 2.530109 1.950449 6.556977 6.411440 4.565990 5.469636 7.994190 7.342802 6.532654 7.238735 4.178591 4.602038 2.819043 2.841555 2.292030 3.241375 0.000000 2.7239446 0.6595200 0.5998825 -9.91737 -9.91259 -9.91195 -9.88779 -9.88760 -0.95827 -0.92247 -0.86831 -0.72852 -0.67490 -0.66191 -0.60816 -0.55232 -0.52383 -0.51966 -0.47466 -0.45561 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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 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 -18.76524 -18.73726 -13.99031 -9.94417 -9.92645 -9.91737 -9.91259 -9.91195 -9.88779 -9.88760 -0.95827 -0.92247 -0.86831 -0.72852 -0.67490 -0.66191 -0.60816 -0.55232 -0.52383 -0.51966 -0.47466 -0.45561 -0.45082 -0.43636 -0.39985 -0.39316 -0.38117 -0.36153 -0.35767 -0.33906 -0.33623 -0.31895 -0.30515 -0.29893 -0.28629 -0.27629 -0.25782 -0.22563 -0.20288 -0.17271 0.03453 0.06910 0.08109 0.09460 0.10238 0.10577 0.11486 0.12349 0.13288 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5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13226 0.85955 0.93784 0.90870 1.15178 1.12558 1.19478 0.42182 0.33302 0.39492 1.13227 0.85957 0.94190 0.89090 1.01086 1.14773 1.31270 0.23526 0.40044 0.50393 1.15941 0.83079 0.83801 0.74661 0.92529 1.01181 1.08562 0.07385 0.16604 0.22571 1.17429 0.81416 0.73623 0.59788 0.81056 0.89773 0.94870 0.04583 0.11430 0.23791 1.17428 0.81417 0.73425 0.60695 0.90448 0.90376 0.85224 0.12526 0.16464 0.11638 1.17424 0.81422 0.72698 0.59375 0.90492 0.87037 0.91125 0.15649 0.10977 0.19053 1.17424 0.81421 0.72670 0.59757 0.87001 0.91041 0.90622 0.10441 0.17972 0.18381 1.17428 0.81412 0.73488 0.60979 0.84577 0.87598 0.94184 0.06171 0.14585 0.22876 1.17437 0.81403 0.74639 0.53539 0.79474 0.84068 0.94240 0.06392 0.00239 0.19123 1.17434 0.81419 0.74809 0.58339 0.81448 0.90165 0.90463 0.11124 0.18209 0.10619 0.52162 0.29417 0.52108 0.24436 0.52175 0.23941 0.52162 0.28769 0.51940 0.26650 0.51936 0.24489 0.51925 0.24523 0.51932 0.26554 0.51750 0.23738 0.52073 0.30880 0.52478 0.24597 0.51736 0.24015 0.51979 0.28448 0.49596 0.15907 0.49251 0.15272 -2.6984 -2.4273 1.5002 3.9273 -66.4073 -64.2199 -59.2708 -5.6457 1.5439 -1.2843 -3.1080 -0.9205 4.0286 -5.6457 1.5439 -1.2843 -9.6757 -9.2122 -0.4211 -11.9456 -14.6931 3.7287 7.2161 -5.7042 4.8072 -3.0845 -1837.8508 -414.1220 -219.1380 -27.0720 5.9152 -38.1268 -13.4219 9.8797 -5.6477 -434.6424 -334.0407 -95.4768 -3.0569 21.4202 -12.2140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:6,7,4,5,8,10,9,3,2,1/E:(1,2)(3,4)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.791404 0.000000 3.796290 4.406096 0.000000 4.959210 5.758765 1.485434 0.000000 4.462919 4.905061 1.490766 2.379695 0.000000 6.152538 6.497668 2.363148 1.541503 2.478980 0.000000 5.950375 6.198107 2.422511 2.441418 1.560583 1.562640 0.000000 2.479507 3.852061 1.471297 2.491003 2.503134 3.737625 3.764845 0.000000 1.484693 2.466164 2.505475 3.847309 3.119848 4.856473 4.582967 1.541733 0.000000 2.380330 1.464701 3.065616 4.342383 3.835569 5.180955 5.076900 2.567539 1.532134 0.000000 5.155027 6.423239 2.171655 1.121294 2.792235 2.198778 2.885849 2.749234 4.242883 5.032425 0.000000 5.128920 5.851736 2.139226 1.104646 3.346232 2.224050 3.414638 2.828562 4.148292 4.390632 1.800388 0.000000 4.383819 4.312426 2.145814 3.314626 1.104789 3.302714 2.229861 2.935008 2.987162 3.494786 3.854005 4.152787 0.000000 4.420655 5.366479 2.161167 2.889367 1.120142 3.183805 2.214344 2.663323 3.312383 4.382919 2.870973 3.915977 1.793982 0.000000 7.062459 7.578839 3.334670 2.210949 3.372203 1.103750 2.233493 4.597943 5.836574 6.239180 2.449432 2.748414 4.264802 3.861718 0.000000 6.471311 6.392727 2.779055 2.175290 3.062548 1.103636 2.203386 4.180880 5.121370 5.115612 3.085668 2.441445 3.621924 3.977347 1.788783 0.000000 6.526010 6.320584 3.138836 3.321475 2.220166 2.214131 1.102910 4.515160 5.083774 5.339394 3.927060 4.157123 2.394811 3.001398 2.851300 2.375004 0.000000 6.556047 7.072462 3.222079 3.055209 2.202704 2.215056 1.104210 4.395217 5.286042 5.980762 3.120980 4.094058 2.918857 2.336888 2.413013 3.047481 1.778836 0.000000 2.689713 4.123424 2.107437 2.650771 3.433805 4.081801 4.481371 1.106738 2.158207 2.776830 2.910584 2.544021 3.917131 3.671451 4.861685 4.409085 5.241639 5.150335 0.000000 2.698830 4.640976 2.157614 2.874110 2.759800 4.127310 4.015866 1.126238 2.179511 3.519409 2.683081 3.378590 3.335672 2.444338 4.823152 4.798362 4.903139 4.379847 1.795977 0.000000 2.125656 2.684920 2.793689 4.236222 2.834939 4.995960 4.369216 2.199634 1.110461 2.164400 4.593805 4.764294 2.434098 2.900917 5.980406 5.321229 4.768753 4.980635 3.094144 2.550974 0.000000 3.359299 2.070478 2.772929 4.017385 3.404570 4.564050 4.434229 2.844172 2.172655 1.099974 4.874614 4.119491 2.967168 4.181286 5.656124 4.349261 4.528549 5.425464 3.169905 3.877392 2.508173 0.000000 2.620825 2.134546 3.394139 4.404303 4.479948 5.403639 5.603999 2.780527 2.163257 1.111431 5.089555 4.180022 4.342935 5.040981 6.402115 5.275064 5.945255 6.529299 2.528201 3.770853 3.079768 1.801867 0.000000 0.989463 3.640660 4.087347 5.178803 4.569725 6.386490 6.079790 2.728508 2.043012 3.258239 5.175840 5.473210 4.576444 4.280265 7.220771 6.854010 6.740373 6.533110 3.073275 2.524606 2.364711 4.142916 3.564466 0.000000 2.300984 0.993262 4.832744 6.169295 5.372948 7.067103 6.772554 3.993138 2.538625 1.985645 6.701438 6.252827 4.865551 5.664477 8.117651 7.069003 7.008570 7.573768 4.199895 4.619488 2.824811 2.870932 2.431976 3.108448 0.000000 2.6530128 0.6128844 0.5776577 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4095 NPrTT= 20355 LenC2= 3909 LenP2D= 13725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.89D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.045344882631 -480.097867742911 -0.052522860280 -480.267672281594 -0.169804538683 -480.272165700691 -0.004493419097 -480.274886942609 -0.002721241918 -480.274907855475 -0.000020912867 -480.274914635892 -0.000006780417 -480.275166900462 -0.000252264570 -480.275167029317 -0.000000128855 -480.275167065345 -0.000000036028 -480.275167097761 -0.000000032416 -480.275167098996 -0.000000001236 -480.275167099029 -0.000000000033 -480.275167099029 0.000000000000 -480.275167099 14 4.787425019441e+02 -2.287021478152e+03 7.455018293811e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06163700e+00 -9.54970658e-01 5.90231749e-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 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.028776118 -0.011609037 -0.012469210 0.012238262 0.029962299 0.004928427 0.013914723 -0.002953909 -0.002765922 -0.005596062 0.001728769 -0.010556208 -0.002886551 0.014277476 0.000136735 -0.017018717 -0.001862160 -0.009022814 -0.007803495 0.014585796 0.006862945 0.006747882 0.002622022 -0.012715284 -0.022396555 0.010181442 -0.003925958 -0.002084486 -0.008314089 -0.000145341 -0.000347198 -0.011612602 0.008713513 0.003476569 -0.004158196 -0.004976292 0.007079614 0.001402501 0.000971984 0.002000104 -0.008117793 0.012162551 -0.005799359 -0.003053271 0.000077420 -0.001962990 0.000120344 -0.004417116 0.000810614 0.004813059 -0.000006990 -0.002633362 0.002716148 0.005357180 0.002119215 -0.001798800 -0.006181707 -0.003713632 -0.009814962 0.014786825 -0.007403113 0.011581929 0.004100948 -0.004677437 0.001058143 0.001794590 -0.006346765 -0.010439518 -0.009275099 0.001083836 -0.011386331 0.010951228 0.012422787 -0.009929261 0.005613595 0.029962299 0.009243238 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -480.288118316689 -480.288225963974 -0.000107647285 -480.288225774709 0.000000189265 -480.288302765746 -0.000076991037 -480.288302907065 -0.000000141320 -480.288302940220 -0.000000033155 -480.288302975572 -0.000000035352 -480.288302975948 -0.000000000376 -480.288302976042 -0.000000000094 -480.288302976035 0.000000000007 -480.288302976 10 4.779359442716e+02 -2.262652866010e+03 7.338998079553e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451710. IVT= 70860 IEndB= 70860 NGot= 939524096 MDV= 903196367 LenX= 903196367 LenY= 903179026 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 -18.769214 -18.739580 -13.991005 -9.951368 -9.928381 -9.925176 -9.920022 -9.919505 -9.897888 -9.895993 -0.937715 -0.903776 -0.849910 -0.721244 -0.671411 -0.655941 -0.603109 -0.544357 -0.524130 -0.510588 -0.471886 -0.446818 -0.440018 -0.427573 -0.392306 -0.383314 -0.375168 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1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 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0.29999 0.48784 0.16799 0.48173 0.16646 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 O O N C C C C C C C H H H H H H H H H H H H H H H -0.480178 -0.447941 -0.093175 -0.349689 -0.379193 -0.446046 -0.449372 -0.390936 -0.110292 -0.303599 0.176912 0.231875 0.226065 0.185574 0.208014 0.231609 0.227904 0.217835 0.232519 0.170903 0.222939 0.234698 0.187597 0.344169 0.351810 0.00000 -1.13067863e+00 -8.68316864e-01 8.51998281e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8739 -2.2070 2.1656 4.2214 -66.7813 -64.7011 -58.9983 -6.1382 5.0403 -0.0821 -3.2877 -1.2075 4.4953 -6.1382 5.0403 -0.0821 -16.0824 -3.9682 3.4382 -12.3959 -17.6648 16.3180 7.3638 -7.4638 6.6874 -0.6227 -1948.2495 -385.0942 -268.1328 -22.9367 73.6114 -11.7006 -1.5735 43.9770 -2.2242 -443.9355 -364.2928 -100.2158 5.6784 35.2283 -12.0329 0 -480.288303 7.204E-9 1.214E-5 -2.4443589,-0.8977718,3.3421307,-4.5636021,3.747311,-0.0610212 C01[X(C7H15N1O2)] -1.1306786 -0.8683169 0.8519983 @ -0.000004372 0.000011872 0.000009177 -0.000022268 -0.000019506 -0.000010996 -0.000019712 -0.000003691 0.000001117 0.000037894 -0.000010276 -0.000016196 0.000020748 0.000014814 0.000000289 -0.000028091 0.000011198 0.000020561 -0.000013231 -0.000001300 -0.000004502 0.000027233 -0.000018509 0.000021048 0.000000002 -0.000007948 -0.000005281 0.000041447 0.000009607 0.000018759 0.000004103 0.000002557 0.000005603 -0.000004274 -0.000000245 -0.000001116 -0.000008707 0.000008638 -0.000006196 -0.000014216 -0.000002653 -0.000005124 -0.000003905 -0.000010736 -0.000003495 -0.000000743 -0.000003242 -0.000004512 0.000011384 0.000004661 -0.000009049 -0.000003048 -0.000009487 0.000000630 0.000001711 -0.000005000 0.000002807 -0.000000737 0.000005297 0.000000638 -0.000001722 0.000013653 0.000001620 -0.000009669 -0.000000921 -0.000006259 -0.000004725 0.000000430 -0.000010199 -0.000000274 0.000001729 0.000000507 -0.000004826 0.000009058 0.000000167 130.0804 AuxInfo=1/0/N:6,7,4,5,8,10,9,3,2,1/E:(1,2)(3,4)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000174452 EM64L-G09RevD.01 12-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C7H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:6,7,4,5,8,10,9,3,2,1/E:(1,2)(3,4)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24129.inp" -scrdir="/scratch/" chk=000174452-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 000174452 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 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000397 0.000093 0.121084 0.033153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.913980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.5288193966 130 300 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 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 0 130.0804 AuxInfo=1/0/N:6,7,4,5,8,10,9,3,2,1/E:(1,2)(3,4)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.791404 0.000000 3.796290 4.406095 0.000000 4.959210 5.758765 1.485434 0.000000 4.462919 4.905061 1.490766 2.379695 0.000000 6.152538 6.497667 2.363148 1.541502 2.478980 0.000000 5.950375 6.198107 2.422511 2.441417 1.560583 1.562639 0.000000 2.479507 3.852061 1.471297 2.491003 2.503133 3.737624 3.764845 0.000000 1.484693 2.466163 2.505475 3.847309 3.119848 4.856472 4.582967 1.541733 0.000000 2.380331 1.464700 3.065616 4.342384 3.835570 5.180955 5.076900 2.567540 1.532134 0.000000 5.155027 6.423239 2.171656 1.121294 2.792235 2.198778 2.885849 2.749233 4.242883 5.032425 0.000000 5.128921 5.851736 2.139227 1.104647 3.346233 2.224050 3.414638 2.828563 4.148292 4.390633 1.800387 0.000000 4.383819 4.312427 2.145814 3.314626 1.104789 3.302713 2.229861 2.935008 2.987162 3.494787 3.854005 4.152787 0.000000 4.420654 5.366478 2.161167 2.889366 1.120141 3.183805 2.214345 2.663323 3.312382 4.382919 2.870973 3.915977 1.793981 0.000000 7.062459 7.578839 3.334670 2.210948 3.372202 1.103750 2.233493 4.597942 5.836573 6.239180 2.449432 2.748414 4.264801 3.861717 0.000000 6.471312 6.392727 2.779055 2.175290 3.062549 1.103636 2.203385 4.180881 5.121370 5.115613 3.085667 2.441445 3.621924 3.977346 1.788783 0.000000 6.526011 6.320584 3.138836 3.321475 2.220166 2.214131 1.102910 4.515160 5.083774 5.339394 3.927060 4.157123 2.394811 3.001398 2.851299 2.375003 0.000000 6.556048 7.072462 3.222080 3.055209 2.202705 2.215056 1.104210 4.395218 5.286042 5.980763 3.120980 4.094059 2.918857 2.336889 2.413013 3.047481 1.778836 0.000000 2.689713 4.123424 2.107436 2.650771 3.433805 4.081801 4.481371 1.106739 2.158207 2.776830 2.910584 2.544022 3.917131 3.671450 4.861685 4.409085 5.241639 5.150335 0.000000 2.698829 4.640975 2.157614 2.874110 2.759800 4.127310 4.015866 1.126238 2.179510 3.519410 2.683081 3.378590 3.335672 2.444337 4.823152 4.798362 4.903139 4.379848 1.795977 0.000000 2.125656 2.684920 2.793689 4.236222 2.834939 4.995959 4.369216 2.199634 1.110461 2.164400 4.593805 4.764294 2.434098 2.900916 5.980405 5.321229 4.768753 4.980635 3.094144 2.550974 0.000000 3.359299 2.070478 2.772930 4.017386 3.404571 4.564050 4.434229 2.844173 2.172655 1.099974 4.874615 4.119492 2.967169 4.181286 5.656124 4.349261 4.528550 5.425465 3.169906 3.877392 2.508172 0.000000 2.620826 2.134546 3.394139 4.404303 4.479949 5.403639 5.604000 2.780528 2.163258 1.111432 5.089555 4.180023 4.342935 5.040981 6.402115 5.275065 5.945256 6.529300 2.528201 3.770853 3.079768 1.801868 0.000000 0.989463 3.640660 4.087347 5.178803 4.569725 6.386489 6.079790 2.728507 2.043012 3.258240 5.175840 5.473210 4.576444 4.280265 7.220770 6.854010 6.740373 6.533110 3.073274 2.524605 2.364712 4.142916 3.564467 0.000000 2.300984 0.993262 4.832744 6.169295 5.372948 7.067103 6.772554 3.993138 2.538625 1.985645 6.701438 6.252827 4.865552 5.664476 8.117651 7.069003 7.008570 7.573769 4.199895 4.619488 2.824811 2.870933 2.431976 3.108448 0.000000 C7H15NO2 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 0 130.0804 AuxInfo=1/0/N:6,7,4,5,8,10,9,3,2,1/E:(1,2)(3,4)/rA:25OONCCCCCCCHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5s6;s3;s1s8;s2s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.6530130 0.6128844 0.5776577 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= 4095 NPrTT= 20355 LenC2= 3909 LenP2D= 13725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 2.89D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 129 129 129 129 129 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -480.078512982864 -480.121578093051 -0.043065110187 -480.279527972660 -0.157949879609 -480.284851347091 -0.005323374431 -480.288224528290 -0.003373181200 -480.288264161496 -0.000039633206 -480.288272592950 -0.000008431454 -480.288360045289 -0.000087452339 -480.288360129850 -0.000000084560 -480.288360169607 -0.000000039758 -480.288360191531 -0.000000021923 -480.288360193281 -0.000000001751 -480.288360193296 -0.000000000015 -480.288360193300 -0.000000000004 -480.288360193 14 4.779357457221e+02 -2.262652676105e+03 7.338997507929e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451930. IVT= 71080 IEndB= 71080 NGot= 939524096 MDV= 903196147 LenX= 903196147 LenY= 903178806 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= 8515 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37388149. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 4.62D-15 1.28D-09 XBig12= 7.85D+01 1.68D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 4.62D-15 1.28D-09 XBig12= 5.71D+00 4.13D-01. 75 vectors produced by pass 2 Test12= 4.62D-15 1.28D-09 XBig12= 1.33D-02 1.81D-02. 75 vectors produced by pass 3 Test12= 4.62D-15 1.28D-09 XBig12= 3.20D-06 1.68D-04. 33 vectors produced by pass 4 Test12= 4.62D-15 1.28D-09 XBig12= 1.55D-10 1.87D-06. 3 vectors produced by pass 5 Test12= 4.62D-15 1.28D-09 XBig12= 1.10D-14 9.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 336 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.650 -3.331 81.553 -2.897 0.013 78.608 140.367 -3.665 133.222 -3.524 1.114 127.517 (Enter /mnt/data/applications/G09/g09/l716.exe) PT770.500S 2017-09-12T12:33:45.000+02:00 -18.76921 -18.73959 -13.99100 -9.95137 -9.92839 -9.92518 -9.92002 -9.91951 -9.89790 -9.89599 -0.93771 -0.90378 -0.84991 -0.72125 -0.67141 -0.65594 -0.60311 -0.54436 -0.52413 -0.51059 -0.47188 -0.44682 -0.44002 -0.42758 -0.39231 -0.38331 -0.37517 -0.35063 -0.34992 -0.33847 -0.33362 -0.31646 -0.30558 -0.29748 -0.28903 -0.28120 -0.26114 -0.23059 -0.20260 -0.16650 0.02630 0.06170 0.08052 0.08911 0.09774 0.10064 0.10278 0.11700 0.12841 0.13479 0.14230 0.14791 0.15010 0.16361 0.17073 0.17171 0.18050 0.20229 0.20970 0.21959 0.22549 0.23180 0.24167 0.25335 0.26355 0.27434 0.29245 0.29916 0.30549 0.32583 0.33155 0.34582 0.35872 0.37027 0.37536 0.38708 0.40569 0.41994 0.43339 0.44429 0.45628 0.46338 0.49215 0.49357 0.52296 0.57647 0.64229 0.66031 0.66970 0.74919 0.77005 0.79264 0.84364 0.84748 0.87636 0.88600 0.90594 0.92010 0.92997 0.95160 0.97897 0.97989 1.01071 1.02102 1.05534 1.06957 1.07759 1.11506 1.13652 1.15201 1.16981 1.18053 1.19611 1.23371 1.30075 1.33082 1.49619 1.53121 1.66444 1.69220 22.45312 22.50820 22.58301 22.59844 22.62060 22.64138 22.67519 31.53576 41.48497 41.51825 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 O O N C C C C C C C H H H H H H H H H H H H H H H -0.480119 -0.447917 -0.093162 -0.349877 -0.379133 -0.445780 -0.449540 -0.390982 -0.110352 -0.303752 0.176896 0.231916 0.226080 0.185610 0.207985 0.231557 0.227930 0.217865 0.232545 0.170897 0.222964 0.234741 0.187647 0.344157 0.351825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.135962 -0.096092 -0.093162 0.058934 0.032557 -0.006238 -0.003745 0.012460 0.112612 0.118636 0.00000 1.12954703e+00 1.02430081e+00 6.58070303e-01 1.02649841e+02 -3.33052177e+00 8.15526200e+01 -2.89679697e+00 1.27418660e-02 7.86082610e+01 0.0008 0.0008 0.0009 4.8904 9.6596 14.8464 25.9587 52.8827 71.0688 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 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 25.4476 52.6368 71.0079 86.0956 143.5490 181.5273 243.8954 276.6479 306.8571 325.4446 335.7531 442.2099 497.8949 538.9742 602.5149 640.6902 780.2740 821.8912 832.6827 868.7863 892.4371 903.3951 955.5553 968.1855 985.1879 1032.8432 1053.5926 1058.8991 1075.1405 1099.2982 1135.6688 1147.6718 1153.4769 1185.6880 1199.6497 1210.2188 1228.0601 1242.6019 1248.2273 1290.2534 1295.9699 1304.9228 1318.9063 1323.9344 1349.6056 1359.8806 1380.5255 1398.6417 1455.7677 1460.6075 1465.1612 1478.5418 1480.3617 1497.1627 2791.7061 2838.2130 2853.7190 2957.7103 2977.6812 3013.3182 3021.9472 3025.6586 3029.0330 3042.1316 3070.7433 3093.5828 3111.2816 3530.9602 3578.1461 2.0075 2.5357 3.5994 3.1136 3.6077 2.6384 1.9451 1.3732 3.1775 3.2337 2.5193 2.3100 1.1559 3.6032 2.1939 4.4119 1.3914 2.6471 2.1858 2.0520 1.7275 2.5562 1.7416 1.6637 3.2435 2.9731 1.6607 2.8864 2.3374 1.5601 2.5770 1.3134 1.7821 1.3213 1.3220 1.7053 1.3887 1.2236 1.2702 1.2946 1.2811 1.2399 1.2471 1.3702 1.4333 1.3515 1.4018 1.4927 1.0893 1.0855 1.0867 1.0866 1.0820 1.0991 1.0710 1.0714 1.0717 1.0718 1.0823 1.0602 1.0709 1.0830 1.0866 1.0865 1.1037 1.1055 1.0940 1.0650 1.0663 0.0008 0.0041 0.0107 0.0136 0.0438 0.0512 0.0682 0.0619 0.1763 0.2018 0.1673 0.2662 0.1688 0.6167 0.4692 1.0670 0.4991 1.0535 0.8929 0.9126 0.8106 1.2291 0.9369 0.9189 1.8548 1.8687 1.0861 1.9068 1.5919 1.1108 1.9583 1.0192 1.3970 1.0945 1.1210 1.4715 1.2339 1.1132 1.1660 1.2698 1.2677 1.2440 1.2782 1.4150 1.5382 1.4725 1.5740 1.7205 1.3601 1.3644 1.3745 1.3996 1.3971 1.4515 4.9178 5.0848 5.1421 5.5244 5.6541 5.6718 5.7619 5.8414 5.8742 5.9241 6.1316 6.2338 6.2392 7.8234 8.0437 0.6266 0.1016 1.2538 2.1233 2.7775 0.9569 20.5078 102.3174 16.9795 4.1950 18.6875 24.5553 167.1300 20.3350 0.6177 2.0365 0.3956 22.9933 11.2326 9.1376 19.4340 6.5228 1.0532 6.1815 104.3064 79.2640 33.1590 11.8949 12.9078 0.9843 2.9881 28.1842 24.3329 1.8474 10.5811 18.9995 9.0431 2.7486 48.0487 6.5280 6.0019 12.0244 4.0073 8.3742 1.5220 25.5250 13.2616 6.3588 6.5383 5.1416 5.4838 12.4409 0.4366 2.4561 103.9735 87.0240 156.5313 24.8249 54.5428 20.5686 50.7956 37.2391 53.9022 36.6954 9.8057 68.6291 18.2254 10.6319 7.2626 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 0.02 -0.07 0.02 -0.03 0.07 0.00 0.02 -0.01 0.02 0.06 0.06 0.00 0.05 0.00 0.04 0.07 0.03 -0.09 -0.18 -0.09 -0.01 0.01 -0.03 0.00 0.02 0.00 0.02 -0.04 0.05 -0.02 0.04 0.13 0.05 0.12 0.07 -0.10 0.17 0.13 0.18 0.14 -0.07 0.02 0.13 0.21 0.17 0.19 -0.10 -0.34 -0.21 -0.36 0.00 -0.52 0.02 -0.01 -0.02 -0.04 -0.01 0.04 -0.06 -0.01 0.08 0.03 0.03 -0.05 0.10 0.03 -0.10 0.02 -0.04 0.05 -0.10 0.01 -0.02 0.02 -0.01 -0.04 0.06 -0.04 0.03 -0.12 0.00 -0.02 0.08 -0.05 -0.07 -0.07 0.12 0.21 0.14 -0.01 -0.03 -0.03 0.02 -0.03 -0.02 -0.01 -0.03 0.03 -0.01 -0.04 0.01 -0.02 0.02 -0.06 -0.03 -0.01 -0.19 -0.12 -0.19 -0.08 0.07 0.35 0.44 0.35 0.41 -0.03 -0.03 0.01 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