Gaussian 09 GINC-KIMIK2104 CBGUSER 000110737 EM64L-G09RevD.01 9-Aug-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 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,3,2,1/CRV:6.3,10.1/rA:24OO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s4;s5;s2s8s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24115.inp" -scrdir="/scratch/" chk=000110737.chk nprocshared=8 mem=21GB #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 000110737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 6 24 10 4 5 11 6 8 12 7 9 13 7 14 15 16 10 17 18 10 19 20 21 22 23 1.422 0.9724 1.2308 1.4771 1.4726 1.4598 1.5366 1.5377 1.0961 1.5335 1.5376 1.096 1.5297 1.0954 1.0953 1.0965 1.5202 1.0961 1.0956 1.52 1.0955 1.0964 1.0957 1.0942 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 1 1 1 4 4 7 5 5 5 6 6 15 4 4 4 10 10 17 5 5 5 10 10 19 2 2 8 3 3 3 21 21 22 1 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 11 11 11 11 11 11 24 5 11 11 6 8 12 8 12 12 7 9 13 9 13 13 4 7 14 7 14 14 6 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 8 9 9 21 22 23 22 23 23 107.4297 102.8601 113.087 112.7952 105.3153 106.1043 112.1265 110.7891 113.044 109.2083 104.6779 107.2034 112.8807 111.7995 111.5313 108.6717 109.9203 110.3847 107.6669 104.8233 112.9014 111.1569 104.3759 111.7978 110.7993 111.3116 110.9409 107.6559 111.6752 110.5016 109.9412 107.7242 108.4993 108.4027 112.1146 110.0752 110.1558 108.5475 107.4041 108.4331 121.2667 121.2544 117.2369 109.9087 114.0569 110.1057 107.8328 106.577 108.0617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 9 9 9 13 13 13 3 3 3 7 7 7 13 13 13 1 1 1 4 4 4 14 14 14 4 4 17 17 18 18 5 5 19 19 20 20 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 4 7 14 6 8 12 6 8 12 7 9 13 7 9 13 21 22 23 21 22 23 1 7 14 1 7 14 1 7 14 10 17 18 10 17 18 10 17 18 6 15 16 6 15 16 6 15 16 10 19 20 10 19 20 10 19 20 5 15 16 5 15 16 5 15 16 2 9 2 9 2 9 2 8 2 8 2 8 62.7025 177.8509 -60.6525 39.4026 -78.1197 162.7329 -82.557 159.9206 40.7732 -42.1763 76.703 -163.6651 79.9806 -161.1401 -41.5082 -179.3071 59.4703 -62.1968 64.4874 -56.7352 -178.4023 97.3173 -21.3126 -142.4502 -148.3775 92.9926 -28.145 -25.4262 -144.0561 94.8064 54.9451 -64.9466 175.4365 -58.863 -178.7547 61.6284 175.9919 56.1001 -63.5167 28.4738 148.9104 -91.0008 -87.2513 33.1853 153.2741 150.8466 -88.7169 31.3719 -51.9925 -172.9276 67.5505 62.1819 -58.7531 -178.275 -174.2866 64.7784 -54.7435 -122.5555 116.6831 -3.1766 -4.2399 -125.0012 115.139 118.0402 -2.7212 -122.5809 153.409 -32.1747 -85.0782 89.3381 32.078 -153.5057 -155.0243 30.5587 -33.2113 152.3717 83.834 -90.5831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4173 LenP2D= 15187. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.49D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00361 0.00896 0.01098 0.01220 0.01624 0.01869 0.02494 0.03294 0.03868 0.03952 0.04262 0.04807 0.05028 0.05281 0.05570 0.05611 0.05686 0.05815 0.06164 0.06426 0.07005 0.07053 0.07732 0.07769 0.08463 0.08560 0.09232 0.09306 0.09622 0.10685 0.11781 0.12146 0.15621 0.15950 0.16019 0.16024 0.16731 0.17539 0.19840 0.24842 0.25751 0.26325 0.27178 0.27421 0.28192 0.29635 0.30375 0.31273 0.33196 0.33973 0.34067 0.34106 0.34127 0.34151 0.34169 0.34176 0.34179 0.34212 0.34279 0.34351 0.34556 0.37827 0.41064 0.52823 0.88615 RFO step: Lambda=-1.66383593D-07. 1 2 3 0.00139105 0.00000132 0.00000000 0.00000347 0.00000332 0.00000332 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 A48 A49 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 2.79289 1.87261 2.38155 2.82155 2.83122 2.80750 2.96962 2.93620 2.08736 2.96559 2.93441 2.08424 2.93711 2.09683 2.08452 2.08485 2.89720 2.09276 2.08823 2.89397 2.08737 2.09346 2.08763 2.09972 2.08767 1.90481 1.77214 2.00808 1.99890 1.84844 1.87823 1.93265 1.92528 1.95611 1.92049 1.83988 1.87801 1.92138 1.94084 1.96381 1.91669 1.96373 1.86410 1.91385 1.80889 1.94363 1.96695 1.82336 1.96264 1.94660 1.96312 1.87944 1.88748 1.95610 1.87967 1.96650 1.87562 1.89762 1.88481 1.94322 1.95942 1.88903 1.89968 1.88408 1.88607 2.12444 2.13132 2.02742 1.89798 1.99564 1.89831 1.90343 1.87781 1.88730 1.21900 -3.09071 -0.95434 0.73717 -1.32198 2.86157 -1.43179 2.79225 0.69261 -0.73167 1.34100 -2.85384 1.44347 -2.76704 -0.67869 -3.11361 1.03782 -1.07340 1.12532 -1.00644 -3.11766 1.55162 -0.45555 -2.57470 -2.70405 1.57198 -0.54718 -0.55765 -2.56481 1.59922 0.95700 -1.10236 3.10404 -1.05181 -3.11118 1.09522 3.06431 1.00494 -1.07184 0.44882 2.58280 -1.57656 -1.58141 0.55257 2.67639 2.54322 -1.60598 0.51784 -0.98176 -3.11666 1.08633 1.02493 -1.10996 3.09302 -3.07309 1.07520 -1.00500 -2.07477 2.07474 -0.00317 0.00227 -2.13140 2.07387 2.10570 -0.02797 -2.10588 2.54989 -0.59476 -1.67152 1.46701 0.36443 -2.78022 -2.53959 0.60508 -0.37058 2.77409 1.67254 -1.46598 -0.00019 0.00003 0.00005 0.00003 -0.00007 -0.00005 0.00007 -0.00003 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 0.00006 -0.00007 0.00008 -0.00034 -0.00021 0.00011 0.00012 0.00009 0.00019 0.00020 0.00005 0.00012 0.00013 0.00011 0.00005 0.00009 -0.00004 0.00000 0.00016 0.00003 0.00002 0.00008 0.00018 0.00006 -0.00003 0.00006 -0.00024 0.00014 -0.00009 0.00007 -0.00013 0.00016 0.00002 -0.00003 -0.00001 0.00006 0.00000 -0.00011 0.00038 -0.00031 0.00008 0.00008 0.00028 0.00002 -0.00043 -0.00003 -0.00012 0.00028 -0.00020 0.00025 -0.00007 -0.00016 -0.00031 -0.00051 -0.00018 0.00035 0.00022 0.00047 0.00002 -0.00035 -0.00008 0.00008 0.00001 0.00033 0.00023 -0.00005 -0.00022 0.00007 0.00002 0.00003 -0.00008 0.00009 -0.00012 0.00092 0.00103 0.00121 0.00007 -0.00010 -0.00003 -0.00001 -0.00019 -0.00012 -0.00026 -0.00036 -0.00071 -0.00043 -0.00054 -0.00088 0.00027 0.00030 0.00042 0.00025 0.00029 0.00041 0.00032 0.00017 0.00042 0.00044 0.00029 0.00054 0.00053 0.00038 0.00063 0.00062 0.00069 0.00055 0.00060 0.00067 0.00053 0.00048 0.00056 0.00041 0.00030 0.00069 0.00054 0.00029 0.00068 0.00053 0.00050 0.00089 0.00074 -0.00007 0.00005 -0.00009 -0.00011 0.00001 -0.00013 0.00008 0.00020 0.00006 -0.00036 -0.00077 -0.00067 -0.00023 -0.00064 -0.00054 -0.00075 -0.00116 -0.00106 -0.00189 -0.00089 -0.00247 -0.00148 -0.00161 -0.00062 0.00165 0.00064 0.00128 0.00028 0.00173 0.00072 -0.00026 0.00000 0.00008 0.00009 -0.00009 0.00001 0.00027 -0.00004 -0.00003 -0.00010 0.00004 -0.00002 0.00001 -0.00001 -0.00014 0.00007 -0.00016 0.00002 -0.00006 -0.00006 -0.00005 0.00001 -0.00004 -0.00003 -0.00005 0.00007 -0.00006 0.00011 0.00011 0.00017 -0.00013 0.00005 -0.00016 -0.00006 0.00013 0.00000 0.00005 0.00006 0.00005 -0.00019 0.00004 0.00022 -0.00016 0.00012 -0.00005 -0.00017 0.00003 -0.00001 0.00012 -0.00010 0.00003 -0.00026 0.00018 -0.00031 0.00003 0.00013 0.00011 0.00003 0.00003 -0.00007 0.00009 -0.00003 0.00004 0.00004 -0.00007 0.00003 0.00007 -0.00010 0.00003 0.00008 -0.00009 -0.00005 0.00006 -0.00003 0.00094 0.00090 0.00090 -0.00044 -0.00028 -0.00038 -0.00060 -0.00043 -0.00054 -0.00033 -0.00026 -0.00014 -0.00017 -0.00010 0.00002 0.00015 0.00014 0.00019 0.00007 0.00005 0.00010 0.00090 0.00101 0.00110 0.00075 0.00087 0.00095 0.00076 0.00088 0.00096 0.00095 0.00098 0.00084 0.00091 0.00094 0.00080 0.00101 0.00103 0.00090 0.00098 0.00109 0.00134 0.00091 0.00101 0.00126 0.00096 0.00106 0.00131 -0.00005 -0.00011 -0.00006 0.00000 -0.00007 -0.00001 -0.00018 -0.00024 -0.00019 -0.00132 -0.00148 -0.00155 -0.00116 -0.00132 -0.00139 -0.00137 -0.00153 -0.00161 -0.00125 -0.00119 -0.00133 -0.00126 -0.00122 -0.00115 0.00082 0.00075 0.00092 0.00085 0.00087 0.00080 -0.00069 0.00006 0.00001 0.00016 -0.00042 -0.00019 0.00038 0.00008 0.00006 0.00009 0.00024 0.00003 0.00013 0.00013 -0.00003 0.00012 -0.00007 -0.00002 -0.00006 0.00010 -0.00002 0.00003 0.00004 0.00015 0.00001 0.00004 0.00001 -0.00013 0.00024 0.00008 -0.00006 -0.00008 0.00000 -0.00004 0.00010 -0.00002 0.00011 0.00006 -0.00007 0.00020 -0.00027 0.00030 -0.00008 0.00040 -0.00003 -0.00059 0.00000 -0.00012 0.00040 -0.00029 0.00028 -0.00033 0.00002 -0.00061 -0.00048 -0.00005 0.00045 0.00025 0.00051 -0.00003 -0.00026 -0.00011 0.00012 0.00005 0.00026 0.00026 0.00003 -0.00030 0.00009 0.00010 -0.00006 -0.00012 0.00015 -0.00015 0.00186 0.00193 0.00211 -0.00037 -0.00038 -0.00042 -0.00061 -0.00062 -0.00066 -0.00059 -0.00062 -0.00084 -0.00060 -0.00063 -0.00086 0.00042 0.00045 0.00061 0.00032 0.00034 0.00051 0.00121 0.00119 0.00152 0.00119 0.00116 0.00149 0.00129 0.00126 0.00159 0.00157 0.00167 0.00139 0.00151 0.00161 0.00133 0.00149 0.00159 0.00131 0.00128 0.00178 0.00188 0.00120 0.00169 0.00179 0.00146 0.00195 0.00205 -0.00012 -0.00006 -0.00015 -0.00011 -0.00006 -0.00014 -0.00010 -0.00005 -0.00013 -0.00167 -0.00224 -0.00222 -0.00138 -0.00195 -0.00193 -0.00212 -0.00269 -0.00267 -0.00315 -0.00208 -0.00380 -0.00274 -0.00283 -0.00177 0.00247 0.00140 0.00220 0.00113 0.00259 0.00152 2.79220 1.87267 2.38156 2.82172 2.83080 2.80731 2.97001 2.93628 2.08742 2.96568 2.93465 2.08428 2.93724 2.09696 2.08449 2.08498 2.89712 2.09274 2.08817 2.89407 2.08735 2.09349 2.08767 2.09987 2.08768 1.90485 1.77215 2.00795 1.99914 1.84851 1.87818 1.93257 1.92528 1.95607 1.92059 1.83986 1.87812 1.92145 1.94077 1.96401 1.91642 1.96403 1.86402 1.91425 1.80886 1.94304 1.96694 1.82324 1.96303 1.94631 1.96340 1.87912 1.88750 1.95549 1.87918 1.96645 1.87607 1.89786 1.88532 1.94319 1.95916 1.88891 1.89980 1.88412 1.88633 2.12470 2.13136 2.02713 1.89807 1.99574 1.89825 1.90330 1.87796 1.88716 1.22086 -3.08878 -0.95223 0.73680 -1.32237 2.86115 -1.43240 2.79163 0.69195 -0.73226 1.34038 -2.85468 1.44287 -2.76767 -0.67955 -3.11319 1.03826 -1.07278 1.12564 -1.00610 -3.11714 1.55283 -0.45436 -2.57318 -2.70286 1.57314 -0.54569 -0.55636 -2.56355 1.60081 0.95857 -1.10069 3.10542 -1.05031 -3.10957 1.09655 3.06580 1.00653 -1.07053 0.45010 2.58458 -1.57468 -1.58022 0.55426 2.67818 2.54468 -1.60403 0.51989 -0.98188 -3.11672 1.08617 1.02482 -1.11002 3.09288 -3.07319 1.07515 -1.00514 -2.07645 2.07250 -0.00539 0.00088 -2.13336 2.07193 2.10358 -0.03066 -2.10855 2.54675 -0.59684 -1.67532 1.46428 0.36160 -2.78199 -2.53712 0.60647 -0.36838 2.77522 1.67514 -1.46445 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000022 0.006291 0.001391 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.920348e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 11 11 11 6 24 10 4 5 11 6 8 12 7 9 13 7 14 15 16 10 17 18 10 19 20 21 22 23 1.4779 0.9909 1.2603 1.4931 1.4982 1.4857 1.5715 1.5538 1.1046 1.5693 1.5528 1.1029 1.5543 1.1096 1.1031 1.1033 1.5331 1.1074 1.105 1.5314 1.1046 1.1078 1.1047 1.1111 1.1047 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 5 3 3 3 6 6 8 3 3 3 7 7 9 1 1 1 4 4 7 5 5 5 6 6 15 4 4 4 10 10 17 5 5 5 10 10 19 2 2 8 3 3 3 21 21 22 1 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 11 11 11 11 11 11 24 5 11 11 6 8 12 8 12 12 7 9 13 9 13 13 4 7 14 7 14 14 6 15 16 15 16 16 10 17 18 17 18 18 10 19 20 19 20 20 8 9 9 21 22 23 22 23 23 109.1377 101.5361 115.0546 114.5283 105.9075 107.6148 110.7327 110.3105 112.0768 110.0357 105.4174 107.6022 110.0872 111.2017 112.5182 109.8185 112.5137 106.805 109.6554 103.6419 111.3616 112.6978 104.4708 112.4508 111.5322 112.4783 107.6842 108.1445 112.0761 107.6969 112.6724 107.465 108.7255 107.9919 111.3382 112.2668 108.2333 108.8438 107.9497 108.0638 121.7212 122.1159 116.1627 108.7462 114.3418 108.7651 109.0582 107.5907 108.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 5 5 5 11 11 11 4 4 4 11 11 11 4 4 4 5 5 5 3 3 3 8 8 8 12 12 12 3 3 3 6 6 6 12 12 12 3 3 3 9 9 9 13 13 13 3 3 3 7 7 7 13 13 13 1 1 1 4 4 4 14 14 14 4 4 17 17 18 18 5 5 19 19 20 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 6 6 6 4 4 4 4 4 4 5 5 5 5 5 5 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 4 7 14 6 8 12 6 8 12 7 9 13 7 9 13 21 22 23 21 22 23 1 7 14 1 7 14 1 7 14 10 17 18 10 17 18 10 17 18 6 15 16 6 15 16 6 15 16 10 19 20 10 19 20 10 19 20 5 15 16 5 15 16 5 15 16 2 9 2 9 2 9 2 8 2 8 2 69.8438 -177.0845 -54.6798 42.2367 -75.744 163.9557 -82.0355 159.9839 39.6836 -41.9218 76.8337 -163.5128 82.7048 -158.5398 -38.8863 -178.3967 59.4626 -61.5011 64.4759 -57.6648 -178.6285 88.9012 -26.1008 -147.5196 -154.9304 90.0676 -31.3512 -31.9509 -146.9529 91.6284 54.8323 -63.1608 177.8482 -60.2645 -178.2575 62.7515 175.5719 57.5788 -61.4122 25.7155 147.9836 -90.3301 -90.6084 31.6597 153.346 145.7159 -92.016 29.6703 -56.2508 -178.5712 62.2419 58.7244 -63.5961 177.217 -176.0751 61.6044 -57.5824 -118.8759 118.8741 -0.1817 0.1298 -122.1203 118.8239 120.6475 -1.6025 -120.6583 146.0981 -34.0772 -95.771 84.0537 20.8803 -159.295 -145.5077 34.6684 -21.2326 158.9435 95.8296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,3,2,1/CRV:6.3,10.1/rA:24OO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s4;s5;s2s8s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.337132 0.000000 3.180626 4.058911 0.000000 2.423304 3.643245 1.477079 0.000000 3.450019 3.653307 1.472649 2.306240 0.000000 1.422043 3.938592 2.396236 1.536617 2.420059 0.000000 2.424415 4.010263 2.380086 2.429833 1.533514 1.529748 0.000000 3.703528 2.401651 2.409611 1.537670 2.889553 2.530391 3.254987 0.000000 4.510613 2.401350 2.423253 2.889341 1.537554 3.194186 2.543024 2.595412 0.000000 4.390828 1.230804 2.828597 2.530210 2.536534 2.992340 3.052426 1.520151 1.519975 0.000000 3.247094 5.510784 1.459833 2.450297 2.442468 3.084343 3.034240 3.720675 3.731574 4.280048 0.000000 2.524359 4.503673 2.145408 1.096087 3.285503 2.209336 3.342911 2.162141 3.937368 3.469090 2.613885 0.000000 4.166677 4.505490 2.150604 3.293355 1.096025 3.352023 2.187842 3.932355 2.155077 3.467796 2.620827 4.170919 0.000000 2.041495 3.601801 3.296077 2.207092 3.161358 1.095439 2.179392 2.611522 3.517959 2.952042 4.149216 2.815597 4.146342 0.000000 3.148256 3.764619 3.301067 3.220831 2.190640 2.181249 1.095339 3.664521 2.635997 3.089023 4.101165 4.194208 2.741290 2.323713 0.000000 2.437497 5.099877 2.898786 3.147398 2.179042 2.177499 1.096519 4.226995 3.452862 4.126849 3.030695 3.868228 2.389948 2.930489 1.769374 0.000000 4.532880 2.867371 2.696097 2.178653 3.454330 3.486099 4.139564 1.096123 3.063309 2.127648 3.914948 2.479599 4.370749 3.679028 4.629218 5.052737 0.000000 3.830496 2.572357 3.372836 2.171184 3.789426 2.784585 3.801199 1.095644 3.462750 2.137341 4.574276 2.518566 4.871707 2.469924 4.061184 4.771046 1.777693 0.000000 5.012182 2.577286 3.380700 3.771840 2.172682 3.704540 2.780613 3.459468 1.095503 2.137705 4.578947 4.858033 2.520753 3.857905 2.452069 3.619548 4.034408 4.153146 0.000000 5.361158 2.854424 2.731147 3.480226 2.174345 4.105445 3.491493 3.069224 1.096357 2.123492 3.949808 4.408622 2.457523 4.509210 3.685365 4.291045 3.159601 4.035906 1.778110 0.000000 4.221927 6.018158 2.102597 3.394900 2.734303 3.997806 3.600266 4.485181 3.968125 4.807556 1.095665 3.651557 2.475782 5.055274 4.589497 3.481494 4.569065 5.437983 4.743409 3.968610 0.000000 2.629683 5.956265 2.151863 2.764196 2.736055 2.854751 2.775965 4.218419 4.203473 4.751410 1.094151 2.903860 2.877656 3.945818 3.854966 2.440024 4.628612 4.926428 4.892650 4.632721 1.769719 0.000000 3.608329 6.017376 2.104980 2.726897 3.389338 3.629897 3.939721 3.947822 4.508477 4.808172 1.095567 2.448019 3.665924 4.635674 5.013813 3.981578 3.937745 4.714209 5.452567 4.633729 1.756614 1.772212 0.000000 0.972358 5.568208 3.634965 2.592665 4.149418 1.948344 3.258945 3.744309 5.067198 4.688713 3.723631 2.342396 4.954629 2.277287 3.929989 3.397509 4.498163 3.663663 5.649692 5.877487 4.777654 3.233704 3.824397 0.000000 1.8043089 0.9659779 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1.81143 22.39584 22.52119 22.56563 22.59807 22.61285 22.66954 22.67813 22.68434 31.55035 41.53710 41.55149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76397 -18.75231 -13.99065 -9.98593 -9.95146 -9.93258 -9.93206 -9.90396 -9.90108 -9.89857 -9.89500 -0.96591 -0.95743 -0.87567 -0.72962 -0.71205 -0.68667 -0.61517 -0.60159 -0.54178 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-0.44641 -0.10032 -0.05525 0.10747 0.34848 0.18185 -0.17096 -0.01306 -0.12600 0.02100 0.18178 0.18708 0.07606 -0.26708 0.12512 0.02845 -0.29479 0.04186 -0.33439 0.32625 -0.66108 -0.16547 -0.33456 0.02441 0.33028 -0.51393 -0.01605 0.05858 0.13857 -0.02685 -1.36162 -0.04626 0.53111 1.12400 0.41340 -0.68417 -0.56084 -0.39515 -0.10245 0.17638 0.63225 0.04082 0.08095 0.08356 -0.00540 0.09076 -0.13932 0.09395 0.26251 0.16933 -0.10693 -0.01834 0.38741 -0.12226 0.17681 -0.03407 0.36566 -0.02688 0.00322 -0.01073 0.03807 -0.02394 0.03314 0.01218 -0.02893 -0.00469 -0.00313 0.00126 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13228 0.85948 0.94311 0.90335 1.07069 1.21397 1.18443 0.33668 0.39455 0.38540 1.13249 0.85918 0.97706 0.84145 1.06729 1.13453 1.18604 0.22674 0.36021 0.39493 1.15941 0.83079 0.83560 0.75753 1.01012 0.99451 1.01511 0.14902 0.13848 0.16085 1.17434 0.81399 0.73287 0.58142 0.89856 0.80181 0.90920 0.15455 0.02323 0.15481 1.17434 0.81406 0.73248 0.56976 0.87574 0.92493 0.80654 0.02206 0.18825 0.02587 1.17438 0.81407 0.74588 0.52542 0.75335 0.92830 0.89581 -0.00535 0.19545 0.05761 1.17423 0.81416 0.72739 0.60634 0.94449 0.85535 0.89748 0.28616 0.07241 0.15492 1.17423 0.81406 0.72866 0.62964 0.87014 0.93211 0.90025 0.06340 0.23119 0.17851 1.17423 0.81406 0.73005 0.62735 0.88090 0.90202 0.91900 0.08303 0.17173 0.22389 1.17465 0.81386 0.79597 0.35102 0.84270 0.79586 0.81593 0.05142 0.11908 0.11458 1.17422 0.81426 0.73482 0.68935 0.81967 0.93775 0.95205 0.11073 0.20283 0.23376 0.52152 0.21543 0.52258 0.22408 0.52629 0.25216 0.51739 0.24826 0.51286 0.21749 0.50860 0.23237 0.51337 0.25671 0.51292 0.25384 0.50927 0.23334 0.51774 0.25623 0.51802 0.24378 0.51746 0.25726 0.49958 0.16653 2.5879 0.3092 0.8631 2.7455 -81.3304 -62.1787 -62.5053 -2.8327 3.0108 -5.7472 -12.6590 6.4928 6.1662 -2.8327 3.0108 -5.7472 25.8362 -11.8393 0.6034 2.2499 17.8275 13.5142 -4.2699 -3.0044 3.6403 -8.2338 -1267.8060 -475.2616 -371.6773 -36.7102 8.0831 -23.0593 -17.8282 -2.0265 2.3803 -254.7960 -231.4285 -152.3345 -15.7836 15.5956 -2.0566 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,3,2,1/CRV:6.3,10.1/rA:24OO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s4;s5;s2s8s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.403747 0.000000 3.214947 4.152047 0.000000 2.536207 3.675794 1.493102 0.000000 3.467210 3.664637 1.498219 2.317054 0.000000 1.477933 3.931864 2.446431 1.571455 2.469310 0.000000 2.434795 3.918403 2.440812 2.457089 1.569325 1.554252 0.000000 3.841365 2.443469 2.459196 1.553768 2.897950 2.564901 3.247634 0.000000 4.597317 2.446555 2.462316 2.912230 1.552823 3.279307 2.576170 2.601193 0.000000 4.505108 1.260263 2.894890 2.560326 2.546984 3.044890 3.029530 1.533130 1.531425 0.000000 3.274002 5.626076 1.485664 2.513030 2.509969 3.170064 3.163572 3.804040 3.797522 4.373421 0.000000 2.656228 4.557477 2.148759 1.104584 3.302376 2.234811 3.385029 2.193242 3.962773 3.511037 2.656159 0.000000 4.130600 4.548370 2.143871 3.294332 1.102935 3.391405 2.237187 3.947971 2.188390 3.497844 2.634230 4.169484 0.000000 2.125720 3.599761 3.364632 2.229562 3.252887 1.109593 2.231105 2.635203 3.658448 3.034049 4.242966 2.809192 4.241692 0.000000 3.195176 3.601740 3.365863 3.245447 2.236457 2.223394 1.103080 3.633635 2.671370 3.033809 4.234902 4.233396 2.823636 2.404330 0.000000 2.345059 5.014148 2.963999 3.176862 2.225054 2.162095 1.103258 4.231224 3.497890 4.116744 3.176571 3.913288 2.453191 2.936171 1.786599 0.000000 4.654931 2.980655 2.696047 2.164889 3.427920 3.510953 4.124179 1.107440 3.026510 2.143837 3.944285 2.482675 4.344749 3.702646 4.595488 5.052039 0.000000 4.049855 2.579368 3.446362 2.226875 3.835042 2.865684 3.835142 1.105042 3.499342 2.158561 4.686885 2.581636 4.922672 2.525377 4.067609 4.810329 1.789843 0.000000 5.171190 2.587726 3.446872 3.850163 2.220639 3.870463 2.881239 3.499470 1.104586 2.158264 4.674204 4.938585 2.571623 4.103812 2.574720 3.722076 4.017439 4.238533 0.000000 5.398530 2.990745 2.698363 3.437531 2.171399 4.150806 3.522654 3.032695 1.107809 2.148996 3.933908 4.354226 2.486251 4.613326 3.740753 4.341119 3.056937 4.022908 1.790590 0.000000 4.243656 6.120925 2.117201 3.445072 2.790724 4.084905 3.730202 4.548533 4.005704 4.877077 1.104727 3.690657 2.485550 5.158344 4.725234 3.651083 4.573170 5.529471 4.792910 3.928187 0.000000 2.625311 6.065494 2.191486 2.845770 2.826480 2.953477 2.937898 4.317726 4.303452 4.863271 1.111125 2.961389 2.911549 4.054203 4.028408 2.615164 4.678267 5.066424 5.041418 4.659364 1.804617 0.000000 3.663031 6.127714 2.117459 2.773264 3.445162 3.700478 4.057306 4.014341 4.554585 4.885058 1.104748 2.476726 3.681324 4.696012 5.132197 4.125170 3.951900 4.802498 5.529018 4.586003 1.782853 1.794209 0.000000 0.990943 5.747665 3.753731 2.798026 4.242647 2.031384 3.308270 3.999809 5.246298 4.911536 3.800597 2.572942 4.987109 2.360569 4.001850 3.330676 4.752710 3.998558 5.891748 6.009254 4.851042 3.242550 3.925677 0.000000 1.7581872 0.9375714 0.8389073 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4169 LenP2D= 15099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.61D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.906182988680 -516.989950913462 -0.083767924782 -517.083760443643 -0.093809530181 -516.543998052110 0.539762391533 -517.086770086006 -0.542772033896 -517.146570468719 -0.059800382713 -517.146785196928 -0.000214728209 -517.146864619628 -0.000079422700 -517.146866586229 -0.000001966600 -517.147176897468 -0.000310311240 -517.147177411615 -0.000000514147 -517.147177404396 0.000000007219 -517.147177424059 -0.000000019663 -517.147177424761 -0.000000000702 -517.147177425132 -0.000000000372 -517.147177425156 -0.000000000024 -517.147177425170 -0.000000000014 -517.147177425 17 5.154444719191e+02 -2.569065104917e+03 8.557497715134e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 2818572288 MDV= 2775097713 LenX= 2775097713 LenY= 2775078776 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01814395e+00 1.21647842e-01 3.39572877e-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 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032800925 -0.000409210 -0.014113049 -0.038416556 -0.019210909 -0.008583914 0.006634969 0.013350429 0.012636682 -0.021128277 0.008304623 0.007127830 -0.011128562 0.007522482 -0.001226203 -0.010465518 -0.006508632 -0.002263686 -0.000905319 -0.004447318 -0.013489480 0.004678385 -0.009111130 -0.004090087 0.004309858 -0.004671788 -0.006600011 0.021822516 0.017858855 0.010619075 0.007926151 0.009623094 0.004570202 0.005014095 0.000458365 0.002639762 0.003626480 0.005260792 0.002370892 -0.011082105 -0.005656352 0.000315190 -0.001806647 -0.001843388 -0.005193902 0.005331822 -0.002766203 0.000092000 0.000183238 0.003806869 0.004903375 -0.005495258 -0.005919867 0.003038699 -0.005753683 0.001019506 -0.004893264 -0.001071033 0.005834418 0.002725481 -0.001012818 0.006479391 -0.001527959 0.008407047 -0.005980002 -0.005617385 0.001266208 -0.001683002 0.005749490 0.006264084 -0.011311024 0.010810264 0.038416556 0.009856825 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -517.158491090433 -517.158519326076 -0.000028235644 -517.158519298563 0.000000027514 -517.158519608018 -0.000000309456 -517.158519697945 -0.000000089927 -517.158519717398 -0.000000019453 -517.158519717758 -0.000000000360 -517.158519717781 -0.000000000023 -517.158519717775 0.000000000006 -517.158519718 9 5.146706480785e+02 -2.547532999816e+03 8.455569150327e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760184. IVT= 75990 IEndB= 75990 NGot= 2818572288 MDV= 2775097713 LenX= 2775097713 LenY= 2775078776 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.767065 -18.754164 -13.994630 -9.989514 -9.957609 -9.938966 -9.937662 -9.910684 -9.907571 -9.903514 -9.898592 -0.949091 -0.934117 -0.860398 -0.723202 -0.703374 -0.681416 -0.612923 -0.595367 -0.533553 -0.526623 -0.484425 -0.459957 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 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 1.13238 0.85941 0.94706 0.91963 1.03064 1.20149 1.19862 0.33672 0.40336 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0.48995 0.17740 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.454795 -0.200599 -0.070507 -0.207346 -0.141182 -0.078862 -0.504452 -0.520232 -0.511571 0.157626 -0.644879 0.249457 0.240440 0.215550 0.233250 0.262237 0.246989 0.235493 0.237489 0.242912 0.221952 0.236878 0.221508 0.332646 0.00000 1.07058841e+00 1.42879664e-01 4.69615784e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7212 0.3632 1.1936 2.9936 -80.3216 -61.8514 -63.1700 -4.0349 2.3825 -5.6383 -11.8740 6.5963 5.2777 -4.0349 2.3825 -5.6383 28.8473 -11.9052 3.7270 5.9446 16.3408 18.1146 -4.6952 -1.9657 4.3431 -6.7738 -1288.3478 -486.9068 -380.1553 -55.4193 -3.9416 -31.6802 -23.2685 -8.9526 -4.7893 -256.0226 -241.1418 -157.4507 -21.8262 11.3614 -1.6742 0 -517.1585197 4.864E-9 5.749E-5 -8.8279971,4.9041777,3.9238194,-2.9998535,1.7713343,-4.1919064 C01 [X(C8H13N1O2)] 1.0705884 0.1428797 0.4696158 @ 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AuxInfo=1/0/N:11,9,7,8,5,10,4,6,3,2,1/CRV:6.3,10.1/rA:24OO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s4;s5;s2s8s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000110737 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,3,2,1/CRV:6.3,10.1/rA:24OO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s4;s5;s2s8s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1474.inp" -scrdir="/scratch/" chk=000110737-Freq.chk nprocshared=8 mem=21GB #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 000110737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 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 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 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000364 0.000075 0.015544 0.004542 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.814955e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.1469405398 136 316 136 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 24 24 24 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 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,3,2,1/CRV:6.3,10.1/rA:24OO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s4;s5;s2s8s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.403747 0.000000 3.214947 4.152047 0.000000 2.536207 3.675794 1.493101 0.000000 3.467210 3.664637 1.498219 2.317054 0.000000 1.477932 3.931865 2.446430 1.571456 2.469310 0.000000 2.434795 3.918403 2.440812 2.457088 1.569324 1.554252 0.000000 3.841366 2.443469 2.459196 1.553768 2.897951 2.564902 3.247634 0.000000 4.597317 2.446555 2.462316 2.912230 1.552824 3.279307 2.576169 2.601193 0.000000 4.505108 1.260263 2.894890 2.560326 2.546984 3.044890 3.029530 1.533130 1.531425 0.000000 3.274001 5.626077 1.485664 2.513030 2.509969 3.170063 3.163571 3.804040 3.797523 4.373421 0.000000 2.656228 4.557478 2.148758 1.104585 3.302376 2.234811 3.385029 2.193243 3.962773 3.511037 2.656159 0.000000 4.130599 4.548370 2.143871 3.294331 1.102934 3.391404 2.237186 3.947971 2.188390 3.497843 2.634230 4.169483 0.000000 2.125720 3.599761 3.364632 2.229562 3.252887 1.109594 2.231106 2.635203 3.658448 3.034050 4.242966 2.809192 4.241692 0.000000 3.195176 3.601740 3.365864 3.245447 2.236457 2.223394 1.103080 3.633635 2.671370 3.033810 4.234902 4.233396 2.823635 2.404331 0.000000 2.345060 5.014149 2.964000 3.176862 2.225054 2.162094 1.103258 4.231224 3.497890 4.116744 3.176571 3.913288 2.453191 2.936172 1.786598 0.000000 4.654931 2.980655 2.696047 2.164889 3.427921 3.510953 4.124179 1.107440 3.026510 2.143837 3.944286 2.482676 4.344749 3.702646 4.595488 5.052039 0.000000 4.049856 2.579368 3.446362 2.226876 3.835043 2.865685 3.835143 1.105043 3.499342 2.158561 4.686885 2.581637 4.922672 2.525377 4.067610 4.810329 1.789843 0.000000 5.171190 2.587726 3.446873 3.850163 2.220640 3.870463 2.881239 3.499470 1.104587 2.158264 4.674205 4.938586 2.571623 4.103813 2.574720 3.722077 4.017439 4.238534 0.000000 5.398529 2.990745 2.698363 3.437530 2.171399 4.150805 3.522653 3.032694 1.107808 2.148995 3.933908 4.354226 2.486250 4.613325 3.740752 4.341118 3.056937 4.022908 1.790590 0.000000 4.243656 6.120925 2.117202 3.445072 2.790724 4.084905 3.730202 4.548534 4.005704 4.877077 1.104728 3.690657 2.485550 5.158344 4.725234 3.651083 4.573171 5.529472 4.792910 3.928187 0.000000 2.625310 6.065494 2.191486 2.845770 2.826479 2.953477 2.937898 4.317726 4.303451 4.863270 1.111124 2.961389 2.911549 4.054203 4.028408 2.615164 4.678267 5.066425 5.041418 4.659364 1.804616 0.000000 3.663031 6.127714 2.117458 2.773264 3.445162 3.700478 4.057306 4.014341 4.554585 4.885058 1.104748 2.476726 3.681323 4.696012 5.132197 4.125170 3.951900 4.802498 5.529018 4.586003 1.782853 1.794209 0.000000 0.990942 5.747665 3.753730 2.798026 4.242646 2.031384 3.308270 3.999809 5.246298 4.911536 3.800597 2.572941 4.987108 2.360568 4.001849 3.330675 4.752710 3.998558 5.891748 6.009253 4.851041 3.242550 3.925677 0.000000 C8H13NO2 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 0 142.09109999999998 AuxInfo=1/0/N:11,9,7,8,5,10,4,6,3,2,1/CRV:6.3,10.1/rA:24OO1NCCCCCCC3CHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s4;s5;s2s8s9;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.7581878 0.9375712 0.8389073 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4278 NPrTT= 21591 LenC2= 4169 LenP2D= 15099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.61D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 135 135 135 135 135 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -516.929862717497 -517.006896939987 -0.077034222489 -517.083398904646 -0.076501964659 -516.572669283786 0.510729620860 -517.107187093730 -0.534517809943 -517.157652767509 -0.050465673780 -517.158254700014 -0.000601932505 -517.158335198638 -0.000080498623 -517.158339140706 -0.000003942068 -517.158591303518 -0.000252162813 -517.158591592939 -0.000000289421 -517.158591438285 0.000000154655 -517.158591696852 -0.000000258567 -517.158591702506 -0.000000005654 -517.158591702747 -0.000000000241 -517.158591702809 -0.000000000062 -517.158591702808 0.000000000001 -517.158591703 17 5.146702825957e+02 -2.547532621447e+03 8.455568066085e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760412. IVT= 76218 IEndB= 76218 NGot= 2818572288 MDV= 2775097485 LenX= 2775097485 LenY= 2775078548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44691242. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.26D-15 1.33D-09 XBig12= 1.19D+02 4.10D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.26D-15 1.33D-09 XBig12= 3.67D+01 1.30D+00. 72 vectors produced by pass 2 Test12= 5.26D-15 1.33D-09 XBig12= 6.04D-02 2.77D-02. 72 vectors produced by pass 3 Test12= 5.26D-15 1.33D-09 XBig12= 1.83D-05 4.06D-04. 39 vectors produced by pass 4 Test12= 5.26D-15 1.33D-09 XBig12= 1.32D-09 3.73D-06. 3 vectors produced by pass 5 Test12= 5.26D-15 1.33D-09 XBig12= 1.14D-13 4.31D-08. 1 vectors produced by pass 6 Test12= 5.26D-15 1.33D-09 XBig12= 1.98D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 331 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.750 -4.266 87.570 4.392 4.281 83.958 171.771 -15.386 145.535 10.999 4.991 138.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.300S Wed Aug 9 20:21:12 2017 -18.76706 -18.75416 -13.99465 -9.98952 -9.95761 -9.93897 -9.93767 -9.91070 -9.90757 -9.90352 -9.89860 -0.94909 -0.93412 -0.86041 -0.72321 -0.70337 -0.68142 -0.61293 -0.59537 -0.53356 -0.52662 -0.48443 -0.45996 -0.43704 -0.41918 -0.41359 -0.40163 -0.38668 -0.36822 -0.36333 -0.36113 -0.35307 -0.33897 -0.32435 -0.31372 -0.30347 -0.30082 -0.29533 -0.27624 -0.23279 -0.19620 -0.17076 -0.06597 0.03370 0.06959 0.08403 0.09681 0.10183 0.10289 0.11451 0.11898 0.12379 0.13741 0.14212 0.14629 0.15526 0.16847 0.16914 0.17993 0.19028 0.19617 0.19957 0.20949 0.21909 0.22736 0.24800 0.25968 0.27285 0.28502 0.29780 0.31767 0.33379 0.33586 0.33824 0.35391 0.36534 0.37943 0.39779 0.41259 0.42067 0.42894 0.44011 0.44345 0.45205 0.46368 0.48248 0.48676 0.52679 0.54900 0.55575 0.57953 0.63470 0.65875 0.69966 0.72311 0.74922 0.76383 0.79070 0.83241 0.85037 0.87315 0.90111 0.90231 0.93115 0.95917 0.99710 1.00095 1.02499 1.04323 1.07265 1.09027 1.10315 1.13170 1.13531 1.15386 1.17112 1.18667 1.21815 1.28517 1.34416 1.38189 1.47741 1.50856 1.66312 1.77178 22.39106 22.51729 22.55972 22.58380 22.60617 22.66117 22.66379 22.67181 31.53828 41.52706 41.54116 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 O O N C C C C C C C C H H H H H H H H H H H H H -0.454825 -0.200603 -0.070561 -0.207342 -0.141257 -0.078754 -0.504495 -0.520257 -0.511561 0.157657 -0.644928 0.249440 0.240452 0.215555 0.233269 0.262261 0.247013 0.235480 0.237489 0.242931 0.221976 0.236901 0.221514 0.332644 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.122181 -0.200603 -0.070561 0.042098 0.099196 0.136801 -0.008965 -0.037764 -0.031141 0.157657 0.035464 0.00000 -1.09020020e+00 1.46981018e-01 -4.21054150e-01 1.03749720e+02 -4.26617465e+00 8.75700736e+01 4.39199425e+00 4.28080586e+00 8.39580916e+01 -0.0009 -0.0008 -0.0007 16.7463 22.6375 31.3929 67.2516 103.9684 171.1252 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 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 67.0574 103.8941 171.1175 205.3768 235.7507 291.6821 301.0783 334.4791 366.3230 366.5665 407.5713 459.7475 482.0550 540.0705 662.0123 695.6654 724.8836 735.2925 790.6816 821.0254 849.9161 896.1439 916.6952 948.6165 983.6918 994.6167 1024.1515 1046.9369 1057.8678 1110.8459 1115.5465 1124.2591 1147.1973 1164.9887 1197.1843 1214.1697 1215.1343 1241.3230 1252.5733 1261.7708 1278.2860 1293.4302 1309.0756 1322.7423 1343.9424 1378.8606 1419.8327 1427.2934 1432.3022 1459.7937 1469.9648 1490.5174 1625.7862 2938.2097 2978.1170 2993.2116 2997.1246 3026.7283 3036.2179 3039.9314 3056.4758 3067.9436 3070.2376 3077.2733 3093.3074 3558.9802 6.5272 3.0590 2.9629 1.0480 2.6880 1.5783 1.9849 2.2695 3.5058 3.7601 3.2231 3.0441 2.4243 3.1227 4.9195 4.3545 3.7063 4.4828 2.2640 2.5045 2.1405 3.1142 2.6310 2.0743 2.3702 2.5726 2.4662 1.8966 1.8339 1.7262 1.5191 1.6141 1.1676 1.6641 1.2966 1.3852 2.3149 1.6024 1.4963 1.5840 1.6103 1.4606 1.4671 1.5788 1.5030 1.3807 1.0853 1.0819 1.1635 1.0732 1.0631 1.0490 10.0702 1.0415 1.0864 1.0610 1.0609 1.0618 1.0907 1.0873 1.0898 1.0997 1.0993 1.1002 1.1044 1.0660 0.0173 0.0195 0.0511 0.0260 0.0880 0.0791 0.1060 0.1496 0.2772 0.2977 0.3155 0.3791 0.3319 0.5366 1.2703 1.2416 1.1474 1.4280 0.8339 0.9947 0.9110 1.4735 1.3026 1.0998 1.3513 1.4995 1.5241 1.2248 1.2091 1.2550 1.1138 1.2020 0.9053 1.3307 1.0949 1.2032 2.0139 1.4548 1.3831 1.4858 1.5503 1.4397 1.4813 1.6275 1.5994 1.5466 1.2891 1.2985 1.4064 1.3475 1.3534 1.3731 15.6825 5.2974 5.6773 5.6009 5.6149 5.7313 5.9240 5.9201 5.9982 6.0985 6.1053 6.1384 6.2262 7.9553 4.6380 2.0214 6.6721 0.6758 0.8815 71.6036 58.0149 12.4672 5.5332 13.8136 16.9088 5.0220 3.6110 0.2944 27.1117 3.3087 4.2466 3.6384 7.8651 2.1920 4.5234 1.8590 15.1060 2.4959 38.3831 21.3544 20.1285 16.9184 34.8778 8.9679 11.3880 27.8006 5.9714 10.9931 21.4026 13.4657 22.3046 20.8611 11.2969 7.8680 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