Gaussian 09 GINC-KIMIK2066 CBGUSER 000040714 EM64L-G09RevD.01 9-May-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 150.11309999999997 0 1 AuxInfo=1/0/N:8,9,5,6,7,10,4,11,3,12,2,1/E:(1,2)(3,4)/CRV:6.2,8.2/rA:31ONCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s10;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18830.inp" -scrdir="/scratch/" chk=000040714.chk nprocshared=4 mem=3GB #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 000040714 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 31 3 5 6 4 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 27 28 11 12 29 30 1.4205 0.9724 1.4588 1.4637 1.4637 1.5307 1.0981 1.0937 1.5303 1.0995 1.0944 1.5193 1.0972 1.0931 1.5194 1.0973 1.0948 1.4694 1.0969 1.0951 1.0956 1.0943 1.096 1.0956 1.0943 1.0961 1.201 1.4623 1.0943 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 3 3 5 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 8 8 17 2 2 2 9 9 19 4 4 4 10 10 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 1 11 11 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 31 5 6 6 4 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 30 29 30 30 107.0881 110.5909 110.5959 110.3125 110.1865 111.2019 112.3819 109.0285 107.1565 106.7149 112.7282 107.2629 112.9107 108.4345 110.6403 104.365 111.1855 111.9845 111.569 109.7859 104.4724 107.5206 111.1859 111.9629 110.5798 109.5812 105.6458 107.6335 112.28 108.2382 111.3218 108.5174 110.1378 106.096 111.7682 112.5195 109.5732 109.0069 107.2709 106.4327 111.8973 112.5647 109.4468 109.1261 107.1935 106.3242 109.69 108.4862 108.487 110.7187 110.7223 108.674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 7 10 7 10 10 11 10 11 11 12 11 12 6 9 6 9 -1 -1 -2 -2 179.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9387 179.9459 180.062 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 31 31 31 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 29 30 4 13 14 4 13 14 8 17 18 8 17 18 9 19 20 9 19 20 7 15 16 7 15 16 7 15 16 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 29 30 1 29 30 1 29 30 179.9742 58.9209 -58.9676 -60.0 61.012 -179.4259 177.4977 -61.4903 58.0718 177.3329 -59.4383 61.1383 -59.9994 63.2293 -176.1941 -57.3337 65.6136 -174.3656 -179.9985 -57.0512 62.9697 -59.2989 -178.586 66.9961 178.398 59.1109 -55.3069 63.2553 -56.0319 -170.4497 -63.003 177.2359 61.0055 55.602 -64.1591 179.6105 169.4938 49.7327 -66.4977 -48.3202 74.7183 -167.0889 -172.7996 -49.7611 68.4317 72.1591 -164.8025 -46.6097 -47.0587 76.2686 -165.7294 -171.3645 -48.0371 69.9649 72.9446 -163.728 -45.726 35.9789 155.6567 -83.7028 155.5987 -84.7235 35.9171 -88.6537 31.0241 151.6647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 162 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5714 LenP2D= 19149. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.58D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00173 0.00281 0.00406 0.00475 0.00697 0.00877 0.00953 0.01416 0.02486 0.03000 0.03246 0.03300 0.03535 0.03734 0.04384 0.04655 0.04741 0.04846 0.05315 0.05363 0.05469 0.05536 0.05590 0.05634 0.05686 0.05721 0.05811 0.07459 0.08304 0.09147 0.09255 0.09577 0.09615 0.11030 0.11936 0.12206 0.12796 0.12914 0.13107 0.13239 0.13969 0.15557 0.15787 0.16005 0.16078 0.16123 0.16296 0.16318 0.19609 0.19794 0.21977 0.22532 0.22927 0.24008 0.24944 0.26500 0.29235 0.30142 0.30722 0.30982 0.33124 0.33858 0.33874 0.33963 0.34033 0.34126 0.34163 0.34200 0.34219 0.34258 0.34295 0.34333 0.34351 0.34410 0.34437 0.34531 0.34658 0.35405 0.35927 0.36787 0.37627 0.38614 0.39789 0.41383 0.52571 1.05578 RFO step: Lambda=-5.58802341D-08. 1 2 3 0.00199364 0.00000276 0.00000000 0.00000246 0.00000050 0.00000050 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.80812 1.87626 2.81183 2.81263 2.81718 2.92083 2.11448 2.08761 2.93884 2.09257 2.09309 2.91254 2.11759 2.09035 2.91188 2.11726 2.08955 2.78472 2.09350 2.09320 2.08660 2.08805 2.09083 2.08727 2.08614 2.09140 2.33250 2.76843 2.10062 2.10066 1.88863 1.95912 1.96787 1.96462 1.96565 1.94528 1.89307 1.90738 1.88723 1.86135 1.95819 1.90269 1.92303 1.91759 1.88953 1.87080 1.97385 1.94158 1.88170 1.91549 1.89263 1.85368 1.97755 1.93766 1.87758 1.91572 1.89469 1.85571 1.96617 1.91837 1.87721 1.91656 1.90411 1.87897 1.92164 1.95288 1.92938 1.88154 1.89849 1.87819 1.92003 1.96875 1.92138 1.87936 1.89513 1.87710 1.89170 1.92774 1.92452 1.91214 1.91764 1.89021 3.09064 3.11315 3.16303 3.13787 3.10707 1.01216 -1.07641 -1.41196 0.73908 2.78309 2.63026 -1.50190 0.54212 2.70474 -1.41339 0.61243 -1.33576 0.82930 2.85512 -1.31407 0.85103 2.87475 2.73101 -1.38707 0.63665 -1.10191 3.05318 1.00471 3.00925 0.88116 -1.16730 0.98961 -1.13849 3.09623 -1.12091 3.01890 0.97799 0.99867 -1.14471 3.09756 3.03640 0.89303 -1.14789 -1.01988 1.07218 -3.11795 3.08403 -1.10710 0.98596 1.06616 -3.12497 -1.03191 -1.01481 1.08384 -3.10263 3.09135 -1.09319 1.00354 1.06977 -3.11476 -1.01804 0.91312 3.00406 -1.18217 3.06893 -1.12331 0.97365 -1.14311 0.94783 3.04479 -0.00010 0.00001 0.00003 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00030 0.00001 0.00017 0.00010 0.00004 -0.00007 -0.00004 -0.00004 -0.00016 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00003 0.00006 -0.00001 0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00002 -0.00005 -0.00004 0.00002 0.00003 0.00002 0.00014 -0.00025 0.00003 0.00008 -0.00013 -0.00009 0.00001 0.00020 -0.00003 0.00005 -0.00007 0.00003 0.00004 0.00003 0.00004 -0.00007 0.00018 -0.00006 0.00000 -0.00003 -0.00005 -0.00004 -0.00001 0.00011 -0.00004 0.00002 -0.00008 0.00001 0.00012 0.00006 0.00007 -0.00012 -0.00006 -0.00008 -0.00010 0.00006 -0.00009 0.00012 0.00004 -0.00001 0.00012 -0.00011 0.00002 -0.00008 0.00007 -0.00002 0.00012 0.00004 0.00014 -0.00008 -0.00014 -0.00008 0.00010 0.00037 -0.00016 -0.00031 0.00026 0.00026 0.00025 -0.00009 0.00000 0.00002 -0.00001 0.00009 0.00010 0.00106 0.00110 0.00101 0.00096 0.00100 0.00091 0.00032 0.00042 0.00046 0.00058 0.00067 0.00072 -0.00023 -0.00024 -0.00019 -0.00017 -0.00018 -0.00014 -0.00032 -0.00033 -0.00028 -0.00007 -0.00005 -0.00003 -0.00006 -0.00004 -0.00002 -0.00010 -0.00008 -0.00006 0.00197 0.00209 0.00204 0.00194 0.00206 0.00202 0.00204 0.00216 0.00212 -0.00102 -0.00111 -0.00119 -0.00116 -0.00125 -0.00133 -0.00113 -0.00123 -0.00130 0.00131 0.00144 0.00098 0.00141 0.00155 0.00109 0.00106 0.00120 0.00073 -0.00012 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00001 0.00004 0.00008 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00008 -0.00001 0.00004 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00003 0.00004 -0.00015 -0.00006 0.00015 -0.00005 -0.00012 0.00007 -0.00007 0.00001 -0.00012 -0.00005 0.00020 -0.00005 0.00001 0.00001 -0.00003 -0.00001 -0.00007 0.00002 0.00010 -0.00001 -0.00016 -0.00012 0.00007 0.00000 0.00024 0.00000 -0.00004 0.00007 -0.00023 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-0.00006 -0.00003 0.00005 0.00005 0.00004 0.00017 -0.00021 -0.00012 0.00001 0.00002 -0.00014 -0.00011 0.00027 -0.00010 0.00006 -0.00019 -0.00002 0.00023 -0.00002 0.00005 -0.00005 0.00015 -0.00007 -0.00007 -0.00001 0.00004 -0.00005 -0.00017 -0.00001 0.00003 0.00002 0.00015 0.00001 0.00007 0.00013 -0.00016 -0.00005 -0.00010 0.00010 -0.00008 0.00005 -0.00011 0.00009 0.00004 0.00002 0.00018 -0.00011 0.00001 -0.00020 0.00012 0.00001 0.00013 0.00010 0.00015 -0.00009 -0.00018 -0.00011 0.00029 0.00019 -0.00016 -0.00039 0.00056 0.00053 0.00051 -0.00023 0.00003 -0.00005 0.00003 0.00030 0.00022 0.00127 0.00132 0.00117 0.00094 0.00098 0.00084 -0.00006 -0.00017 -0.00016 0.00033 0.00021 0.00022 -0.00056 -0.00040 -0.00046 -0.00060 -0.00044 -0.00050 -0.00076 -0.00060 -0.00066 -0.00045 -0.00053 -0.00063 -0.00061 -0.00069 -0.00079 -0.00066 -0.00074 -0.00084 0.00177 0.00186 0.00184 0.00176 0.00185 0.00183 0.00180 0.00189 0.00187 -0.00189 -0.00210 -0.00215 -0.00176 -0.00196 -0.00202 -0.00186 -0.00207 -0.00212 0.00388 0.00408 0.00357 0.00409 0.00429 0.00379 0.00392 0.00413 0.00362 2.80771 1.87627 2.81199 2.81273 2.81720 2.92081 2.11445 2.08761 2.93876 2.09253 2.09307 2.91252 2.11762 2.09033 2.91184 2.11725 2.08955 2.78478 2.09348 2.09321 2.08660 2.08802 2.09078 2.08722 2.08616 2.09134 2.33248 2.76848 2.10067 2.10070 1.88881 1.95891 1.96775 1.96463 1.96566 1.94514 1.89296 1.90765 1.88713 1.86140 1.95801 1.90268 1.92326 1.91757 1.88958 1.87075 1.97400 1.94152 1.88163 1.91547 1.89267 1.85363 1.97738 1.93765 1.87761 1.91573 1.89484 1.85572 1.96624 1.91850 1.87705 1.91650 1.90402 1.87908 1.92155 1.95294 1.92927 1.88163 1.89853 1.87820 1.92021 1.96864 1.92139 1.87916 1.89525 1.87711 1.89183 1.92784 1.92466 1.91205 1.91746 1.89010 3.09093 3.11334 3.16288 3.13748 3.10763 1.01269 -1.07590 -1.41219 0.73911 2.78304 2.63029 -1.50160 0.54234 2.70601 -1.41207 0.61361 -1.33482 0.83028 2.85596 -1.31413 0.85086 2.87459 2.73134 -1.38686 0.63687 -1.10247 3.05277 1.00425 3.00866 0.88072 -1.16780 0.98885 -1.13909 3.09557 -1.12136 3.01837 0.97735 0.99806 -1.14539 3.09677 3.03575 0.89229 -1.14873 -1.01811 1.07404 -3.11611 3.08579 -1.10525 0.98779 1.06796 -3.12308 -1.03004 -1.01670 1.08174 -3.10478 3.08959 -1.09515 1.00151 1.06791 -3.11683 -1.02016 0.91700 3.00814 -1.17860 3.07303 -1.11901 0.97743 -1.13919 0.95196 3.04841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000013 0.007933 0.001994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.687562e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 12 12 31 3 5 6 4 13 14 7 15 16 8 17 18 9 19 20 10 21 22 23 24 25 26 27 28 11 12 29 30 1.486 0.9929 1.488 1.4884 1.4908 1.5456 1.1189 1.1047 1.5552 1.1073 1.1076 1.5412 1.1206 1.1062 1.5409 1.1204 1.1057 1.4736 1.1078 1.1077 1.1042 1.1049 1.1064 1.1045 1.1039 1.1067 1.2343 1.465 1.1116 1.1116 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 12 3 3 5 2 2 2 4 4 13 3 3 3 7 7 15 2 2 2 8 8 17 2 2 2 9 9 19 4 4 4 10 10 21 5 5 5 23 23 24 6 6 6 26 26 27 1 1 1 11 11 29 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 31 5 6 6 4 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 11 29 30 29 30 30 108.2108 112.2494 112.7509 112.5643 112.6233 111.4561 108.4649 109.2845 108.1302 106.6473 112.1961 109.0162 110.1816 109.8698 108.2622 107.189 113.0933 111.2446 107.8137 109.7494 108.4398 106.2081 113.3053 111.0199 107.5777 109.7624 108.5577 106.3246 112.6532 109.9148 107.5561 109.8106 109.0977 107.6573 110.1018 111.892 110.5454 107.8045 108.7752 107.6122 110.0096 112.801 110.0872 107.6793 108.583 107.5499 108.3862 110.4513 110.2668 109.5575 109.8724 108.301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 7 10 7 10 11 10 11 12 11 6 9 6 -1 -1 -2 177.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3704 181.2284 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 31 31 31 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 12 12 12 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 11 29 30 4 13 14 4 13 14 8 17 18 8 17 18 9 19 20 9 19 20 7 15 16 7 15 16 7 15 16 10 21 22 10 21 22 10 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 29 30 1 29 30 1 29 178.022 57.9926 -61.6739 -80.8991 42.3459 159.4595 150.7026 -86.0524 31.0611 154.9702 -80.981 35.0898 -76.5334 47.5153 163.5862 -75.2906 48.7607 164.7112 156.4754 -79.4733 36.4772 -63.1349 174.9342 57.5659 172.4175 50.4867 -66.8816 56.7002 -65.2306 177.401 -64.2233 172.9704 56.0344 57.2194 -65.5869 177.4771 173.973 51.1667 -65.7693 -58.4347 61.4314 -178.6453 176.702 -63.432 56.4913 61.0864 -179.0476 -59.1243 -58.1446 62.0992 -177.7674 177.1212 -62.6349 57.4984 61.2934 -178.4627 -58.3294 52.3179 172.12 -67.7333 175.837 -64.3609 55.7859 -65.4954 54.3068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,9,5,6,7,10,4,11,3,12,2,1/E:(1,2)(3,4)/CRV:6.2,8.2/rA:31ONCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s10;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.581246 0.000000 4.971507 1.458801 0.000000 5.259545 2.451952 1.530655 0.000000 6.961993 1.463663 2.402555 2.869078 0.000000 5.804561 1.463686 2.402647 3.759470 2.402514 0.000000 4.800174 2.964075 2.548469 1.530296 3.506867 4.298333 0.000000 7.824004 2.461251 3.757118 4.241600 1.519277 2.881133 4.524742 0.000000 4.685292 2.461350 2.857236 4.250949 3.759667 1.519365 4.594004 4.277786 0.000000 3.414091 3.606968 3.045463 2.491143 4.560862 4.639782 1.469351 5.523100 4.440820 0.000000 2.357118 4.434592 3.841000 3.545764 5.563650 5.217497 2.670335 6.473222 4.667959 1.200985 0.000000 1.420519 5.626265 5.030684 4.920673 6.870404 6.167458 4.132647 7.724577 5.309396 2.663297 1.462313 0.000000 5.672793 2.119567 1.098088 2.155160 2.680672 2.684604 3.485563 4.103296 3.250177 4.020788 4.760016 5.868643 0.000000 3.959436 2.130565 1.093691 2.127606 3.373924 2.673423 2.780724 4.585066 2.493642 2.704694 3.190712 4.189619 1.758629 0.000000 5.128629 3.379729 2.133215 1.099482 3.861404 4.529705 2.148201 5.292312 4.812748 2.695131 3.555264 4.803443 2.442732 2.391406 0.000000 6.350419 2.804322 2.201112 1.094405 2.630249 4.163449 2.172610 3.995837 4.955917 3.428170 4.550705 5.958462 2.502102 3.062893 1.733103 0.000000 7.541233 2.132733 2.680868 3.263989 1.097206 2.708805 4.249627 2.154209 4.114286 5.295703 6.277696 7.558420 2.489926 3.698445 4.072010 2.877125 0.000000 7.129522 2.124501 2.686192 2.517015 1.093097 3.366935 3.015821 2.081618 4.578998 4.304533 5.426217 6.828130 3.070305 3.695083 3.526268 1.996877 1.766593 0.000000 6.499162 2.132585 2.729811 4.146460 2.659910 1.097327 4.988078 3.235483 2.151772 5.415845 6.014147 6.955128 2.549687 3.105003 4.797280 4.409337 2.500181 3.690859 0.000000 6.440351 2.113636 3.358333 4.558774 2.685052 1.094780 4.883206 2.534764 2.098619 5.265517 5.839045 6.762542 3.709217 3.658770 5.436503 4.866314 3.115380 3.669729 1.769322 0.000000 5.477110 3.935116 3.477513 2.143790 4.212619 5.327496 1.096948 5.190067 5.688325 2.094297 3.193166 4.600919 4.284328 3.769593 2.481972 2.420705 4.903248 3.486224 5.966021 5.881231 0.000000 5.258102 2.663182 2.826189 2.181681 3.070838 3.984036 1.095102 3.778799 4.438358 2.113336 3.215718 4.624929 3.825686 3.189097 3.072081 2.571398 4.006797 2.599424 4.791306 4.342399 1.751754 0.000000 7.479470 2.660031 4.030059 4.416358 2.177867 3.126997 4.326407 1.095595 4.280433 5.203496 6.091453 7.294496 4.618444 4.702583 5.508577 4.327147 3.075987 2.515979 3.779014 2.622659 4.993586 3.404637 0.000000 8.177939 2.871395 4.201949 4.978767 2.186134 2.720774 5.380536 1.094296 4.129908 6.241698 7.094824 8.250753 4.395182 4.940341 5.977313 4.811715 2.464669 3.016300 2.876654 2.137383 6.139333 4.680569 1.782900 0.000000 8.770595 3.392751 4.536568 4.774298 2.150639 3.926901 5.066299 1.096049 5.355722 6.226047 7.257199 8.572353 4.793919 5.461001 5.804400 4.294381 2.539001 2.312800 4.146013 3.596970 5.549234 4.317587 1.764844 1.754253 0.000000 3.985569 2.653705 3.068702 4.204443 4.043005 2.179525 4.176897 4.485171 1.095570 3.812635 3.918832 4.499095 3.758019 2.559839 4.795084 5.016011 4.632847 4.692801 3.074180 2.541400 5.263426 3.962097 4.229578 4.514778 5.564707 0.000000 4.323202 2.884669 2.718663 4.137222 4.199750 2.186786 4.682157 5.000664 1.094321 4.408876 4.539836 5.090691 2.903192 2.112184 4.460302 4.919602 4.382755 4.946648 2.452626 3.028373 5.746477 4.779683 5.124792 4.905107 6.032426 1.784223 0.000000 5.287750 3.389487 3.912274 5.334137 4.537501 2.149127 5.657965 4.804726 1.096079 5.457701 5.582560 6.059853 4.181975 3.558407 5.892598 5.996251 4.817487 5.450749 2.544925 2.325663 6.753457 5.427944 4.795694 4.429031 5.881621 1.763971 1.753055 0.000000 2.049636 6.112921 5.738082 5.630666 7.336621 6.614858 4.634646 8.015138 5.741850 3.217996 2.113755 1.094258 6.658464 4.953072 5.655669 6.628838 8.124674 7.288231 7.499529 7.061051 5.064054 4.927420 7.448675 8.542849 8.858543 4.800803 5.694111 6.402224 0.000000 2.049609 6.421502 5.651056 5.361558 7.605365 7.043513 4.634691 8.563136 6.221298 3.217640 2.113761 1.094208 6.404064 4.828674 5.041051 6.363956 8.234925 7.475715 7.761072 7.711568 4.910944 5.285433 8.183833 9.135558 9.363060 5.488680 5.882071 7.000505 1.778042 0.000000 0.972421 6.521324 5.926944 6.218993 7.916027 6.663633 5.729614 8.742067 5.453868 4.311369 3.186602 1.943004 6.593823 4.897346 6.042258 7.309223 8.491700 8.096678 7.344872 7.262261 6.354731 6.177958 8.365942 9.064138 9.702054 4.753119 5.077115 5.938574 2.271732 2.272015 0.000000 1.3170633 0.4450361 0.3714906 -9.89723 -9.89619 -9.89094 -9.88578 -9.88475 -9.87094 -9.86193 -0.94619 -0.84114 -0.72638 -0.68786 -0.68348 -0.65669 -0.62427 -0.59562 -0.55204 -0.54051 -0.48805 -0.46853 -0.43963 -0.42597 -0.41860 -0.41588 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4.298744 2.216188 3.744731 5.046070 1.103938 3.221522 3.206566 3.723606 3.731807 2.176002 4.477513 4.778465 4.681022 4.925350 2.583011 3.106857 4.822216 3.542298 5.116765 4.880108 6.103586 1.783052 0.000000 4.363272 3.478952 4.143626 5.317220 4.620119 2.184174 5.203883 5.013865 1.106721 4.883651 4.893036 5.253541 4.767070 3.627498 6.018061 5.987297 4.806685 5.526968 2.510704 2.490227 6.269038 4.716382 5.252396 4.469924 6.024183 1.795533 1.783344 0.000000 2.144335 6.350625 5.834681 5.687875 7.787329 6.353332 4.674004 8.463169 5.165100 3.245051 2.114741 1.111599 6.702427 4.998558 5.729952 6.680541 8.451526 7.990838 6.773844 7.209021 5.096894 4.994301 8.078862 8.532639 9.523721 5.019092 4.281788 5.625440 0.000000 2.142023 6.429867 5.530840 5.325354 7.816434 6.577873 4.687704 8.769426 5.665945 3.259457 2.118737 1.111620 6.178984 4.654418 5.030784 6.376646 8.366133 7.870667 6.771609 7.583673 5.084215 5.341709 8.504505 8.976992 9.766245 5.799255 4.616586 6.206576 1.802049 0.000000 0.992873 6.462577 5.888833 6.278975 7.936703 6.052919 5.768283 8.809277 4.863287 4.381685 3.247027 2.028829 6.508736 4.822783 6.242029 7.369957 8.312482 8.305880 6.109720 6.959625 6.494426 6.083850 8.716807 8.728603 9.866454 5.179056 3.876727 4.977869 2.388694 2.408704 0.000000 1.3663165 0.4408505 0.3700423 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5723 LenP2D= 19104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.62D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.304251879641 -521.390320648946 -0.086068769305 -521.595772635142 -0.205451986196 -521.600129549045 -0.004356913903 -521.607369683024 -0.007240133979 -521.609469402401 -0.002099719377 -521.609504418888 -0.000035016487 -521.609505844127 -0.000001425239 -521.609340511606 0.000165332521 -521.609340793735 -0.000000282128 -521.609340780959 0.000000012775 -521.609340827924 -0.000000046964 -521.609340828705 -0.000000000781 -521.609340829006 -0.000000000301 -521.609340829044 -0.000000000038 -521.609340829057 -0.000000000013 -521.609340829 16 5.197189838072e+02 -2.648660957535e+03 8.902955385371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14028527e-01 -2.35715019e-01 -1.17307640e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.017848728 0.028022696 -0.016745118 -0.001231067 0.001328896 0.002490767 0.006822521 -0.016655521 0.000064491 0.007349801 0.000473883 -0.014098749 -0.003229413 -0.003917560 0.018808626 0.011425144 0.009355124 0.013436859 0.006889093 -0.004654681 0.002073052 -0.013571756 0.000227919 0.003801919 0.003537946 0.012650000 -0.003290637 -0.054675821 -0.031974417 0.000057155 0.056158430 0.029909293 0.004204508 -0.002999330 -0.017437852 0.006170234 -0.007215446 0.001940235 -0.014012180 0.002918264 0.004927276 0.004480088 0.004714335 -0.001065668 -0.004103655 -0.006174895 -0.002753719 0.002235871 -0.007504520 0.000989043 -0.013407339 0.007197111 -0.005543258 -0.003965614 -0.009713954 0.002515589 -0.011914343 -0.006094392 -0.003631672 0.004508754 0.002504416 -0.008072491 0.000623764 -0.004767917 0.004780299 0.004061614 0.004972124 0.001074799 0.003246864 -0.002470812 0.005945328 0.001488161 -0.005496298 -0.004766758 0.001005405 0.003131481 -0.004005627 0.002678513 0.004932185 -0.000435653 -0.004098149 -0.001723040 0.007087146 0.001052060 0.002142468 -0.006540370 0.013146646 0.007142530 -0.012716374 -0.002702277 0.012879537 0.012944093 -0.001297287 0.056158430 0.012203375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -521.627602207669 -521.627698911898 -0.000096704228 -521.627699262523 -0.000000350626 -521.627749903176 -0.000050640653 -521.627745937473 0.000003965703 -521.627750470967 -0.000004533494 -521.627750521008 -0.000000050041 -521.627750544228 -0.000000023221 -521.627750544520 -0.000000000292 -521.627750544560 -0.000000000040 -521.627750544567 -0.000000000007 -521.627750545 11 5.187912882269e+02 -2.631874855995e+03 8.825440246735e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 402653184 MDV= 323662144 LenX= 323662144 LenY= 323636739 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.760729 -13.973590 -9.966457 -9.909433 -9.906864 -9.904432 -9.903560 -9.899525 -9.893401 -9.891498 -9.875500 -9.861261 -0.923341 -0.821302 -0.721120 -0.686141 -0.673097 -0.651894 -0.620192 -0.590570 -0.546655 -0.535320 -0.488534 -0.458423 -0.434640 -0.416740 -0.412070 -0.407233 -0.405375 -0.391708 -0.378705 -0.368062 -0.356674 -0.333964 -0.323073 -0.311095 -0.307551 -0.301307 -0.295140 -0.292721 -0.287348 -0.276103 -0.270303 -0.227540 -0.221835 -0.207074 -0.149320 -0.006662 0.030199 0.064988 0.091817 0.098180 0.100628 0.104142 0.109827 0.122310 0.128138 0.129845 0.132235 0.148089 0.156461 0.157808 0.160530 0.168513 0.174053 0.179755 0.187768 0.188608 0.196273 0.198621 0.204502 0.205057 0.209110 0.216955 0.220661 0.232790 0.240988 0.248050 0.264239 0.278044 0.279365 0.285960 0.293336 0.301557 0.309992 0.321136 0.328300 0.333385 0.348494 0.356440 0.361963 0.391060 0.398889 0.406814 0.420173 0.434699 0.448179 0.462790 0.468584 0.474630 0.480521 0.513066 0.517894 0.525676 0.548967 0.574293 0.621701 0.644558 0.660992 0.709435 0.768057 0.786236 0.829754 0.855051 0.862170 0.876240 0.882283 0.904473 0.928889 0.934662 0.938148 0.955616 0.967048 1.003503 1.008883 1.016209 1.061139 1.068124 1.076996 1.098540 1.107712 1.129213 1.143268 1.149309 1.179701 1.189487 1.209594 1.237209 1.252544 1.265882 1.314149 1.363932 1.384249 1.406167 1.535788 1.628226 22.358863 22.512954 22.558720 22.571746 22.593133 22.637853 22.660408 22.667400 22.677220 22.846539 31.555424 41.469331 29.119304 22.049817 15.960581 15.959219 15.957716 15.958386 15.959291 15.951807 15.954202 15.957968 15.957155 15.956868 2.543533 1.704900 1.484212 1.659247 1.395273 1.489526 1.612149 1.581028 1.381346 1.409999 1.357956 1.520352 1.364031 1.241991 1.149531 1.038445 1.001426 1.163291 1.053017 1.089145 1.122482 1.154615 1.107226 1.233315 1.143561 1.235044 1.139991 1.211334 2.104379 1.324440 1.243154 1.889074 1.291298 1.529521 1.683495 1.548940 1.409471 1.399588 1.154081 1.171179 1.068125 1.171014 1.362006 1.484434 1.233471 1.217615 1.196691 1.483953 1.257152 0.962148 1.204078 1.259742 1.276101 1.067096 1.028024 1.075800 1.457275 1.132764 1.169782 1.214258 1.397780 1.317120 1.337640 1.386224 1.294014 1.383717 1.481886 1.463469 1.699012 1.364844 1.365095 1.369995 1.252154 1.506729 1.659600 1.641218 1.566993 1.731280 1.691338 2.170903 1.705303 2.290796 2.301596 1.774215 2.077006 1.784178 2.020367 2.008216 2.034377 2.095359 1.887833 2.025610 1.772801 1.673743 1.804168 2.372538 2.187457 2.240677 2.543612 2.300190 2.433403 2.850008 2.773454 2.762322 2.940995 3.022550 2.925558 2.962650 3.456770 2.983070 2.820843 2.888279 3.045001 2.911631 2.562820 2.617020 2.598943 2.670734 2.712270 2.598674 2.749977 2.736733 2.740839 2.803696 2.734284 3.232963 2.778750 2.854764 2.862204 2.793096 2.734483 2.759536 4.021309 4.564312 57.384920 57.401529 57.407594 57.410474 57.391306 57.384351 57.386565 57.380266 57.373292 57.445248 80.072424 105.853693 5.187912882269D+02 PT2702.100S Tue May 9 20:20:33 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13243 0.85941 0.95090 0.92198 1.11039 0.98237 1.32162 0.40395 0.25112 0.51354 1.15942 0.83089 0.82897 0.76799 0.92511 0.92874 1.14821 0.08997 0.08899 0.34677 1.17434 0.81420 0.73082 0.63881 0.88848 0.88619 0.85194 0.15251 0.10244 0.13171 1.17434 0.81420 0.72820 0.62194 0.89404 0.88249 0.86831 0.15546 0.13029 0.11723 1.17436 0.81426 0.73406 0.61443 0.80578 0.92043 0.89350 0.05423 0.17433 0.13149 1.17436 0.81425 0.73433 0.61272 0.91388 0.78085 0.92364 0.12986 0.06102 0.17145 1.17424 0.81426 0.72767 0.64663 0.86237 0.91635 0.91083 0.10637 0.15624 0.15135 1.17426 0.81434 0.72734 0.67507 0.90408 0.91913 0.87946 0.19525 0.23428 0.15266 1.17425 0.81433 0.72554 0.68753 0.89102 0.90692 0.90972 0.15575 0.19530 0.21794 1.17456 0.81388 0.75162 0.34439 0.88558 0.82970 0.80946 0.05271 0.09975 0.17147 1.17445 0.81390 0.74178 0.34124 0.89749 0.85913 0.80638 0.05411 0.13051 0.21933 1.17438 0.81428 0.74341 0.64369 0.90671 0.75436 0.94290 0.16772 0.07178 0.18509 0.51364 0.29369 0.51443 0.24844 0.51239 0.28086 0.51489 0.29046 0.51241 0.30239 0.51851 0.27937 0.51287 0.30267 0.51864 0.28661 0.50838 0.27047 0.50191 0.24460 0.50936 0.26857 0.51230 0.27744 0.50971 0.28621 0.50922 0.27678 0.50943 0.23739 0.50983 0.29384 0.51025 0.27170 0.51078 0.27193 0.49032 0.16718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.447707 -0.115063 -0.371436 -0.386479 -0.316869 -0.316369 -0.466300 -0.675871 -0.678292 0.066886 -0.038315 -0.404328 0.192670 0.237129 0.206757 0.194647 0.185193 0.202120 0.184463 0.194749 0.221153 0.253489 0.222074 0.210259 0.204084 0.214008 0.253174 0.196323 0.218050 0.217293 0.342508 0.00000 4.25718598e-01 -1.14095769e-01 -1.51299010e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0821 -0.2900 -0.3846 1.1844 -57.3411 -71.7205 -76.3928 5.3267 0.6042 0.2793 11.1437 -3.2357 -7.9080 5.3267 0.6042 0.2793 123.2126 -8.5462 6.1775 17.7942 31.5932 -2.7200 9.7152 -5.2459 2.1761 -1.7017 -2383.3993 -873.0311 -322.5287 112.7428 17.9604 -38.9407 -29.7877 43.7014 -17.4330 -561.8788 -547.2821 -208.2655 -10.6464 1.0293 -28.8314 0 -521.6277505 5.332E-9 2.412E-5 8.2850845,-2.4056552,-5.8794293,3.9602361,0.4492352,0.2076454 C01 [X(C10H19N1O1)] 0.4257186 -0.1140958 -0.151299 @ 0.000030606 -0.000087067 0.000052573 0.000028105 0.000005661 0.000012236 0.000020550 -0.000016174 -0.000030920 -0.000030209 0.000002237 -0.000028003 -0.000028574 -0.000023858 0.000033101 0.000013836 0.000047585 0.000007809 0.000008918 -0.000046782 0.000043038 -0.000022476 -0.000002917 -0.000001755 -0.000042522 0.000010102 0.000025899 0.000042716 0.000036460 -0.000019906 -0.000033888 -0.000031938 -0.000018341 -0.000037587 0.000100803 -0.000033887 -0.000006564 0.000026247 0.000007932 0.000005089 -0.000001885 0.000011104 -0.000008586 0.000015213 0.000001738 0.000026363 -0.000013469 -0.000007837 0.000003092 0.000003048 -0.000006279 -0.000003190 0.000011398 -0.000010570 -0.000007172 0.000002707 0.000016758 -0.000012222 -0.000011863 0.000003153 0.000003855 0.000013566 -0.000024991 -0.000008120 0.000014739 -0.000025780 0.000004348 -0.000003576 -0.000001675 0.000001851 -0.000010660 -0.000004395 0.000020923 -0.000005349 -0.000001944 0.000017004 -0.000003006 -0.000010959 0.000004646 -0.000021051 0.000016066 0.000003154 -0.000020702 -0.000004876 0.000005117 -0.000000522 0.000004938 -0.000001386 -0.000004447 0.000000647 0.000002320 0.000015501 -0.000004873 150.11309999999997 AuxInfo=1/0/N:8,9,5,6,7,10,4,11,3,12,2,1/E:(1,2)(3,4)/CRV:6.2,8.2/rA:31ONCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s10;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000040714 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:8,9,5,6,7,10,4,11,3,12,2,1/E:(1,2)(3,4)/CRV:6.2,8.2/rA:31ONCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s10;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27314.inp" -scrdir="/scratch/" chk=000040714-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040714 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000183 0.000051 0.071925 0.017504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.341960e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 708.9117978842 158 364 158 47 47 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,9,5,6,7,10,4,11,3,12,2,1/E:(1,2)(3,4)/CRV:6.2,8.2/rA:31ONCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s10;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.515462 0.000000 4.928446 1.487956 0.000000 5.301780 2.524354 1.545636 0.000000 6.989609 1.488376 2.471108 3.211407 0.000000 5.208312 1.490785 2.480350 3.796989 2.478012 0.000000 4.805621 3.080943 2.573650 1.555165 4.019921 4.156595 0.000000 7.876471 2.527890 3.807984 4.320935 1.541249 3.177749 4.737014 0.000000 4.082601 2.532680 3.171688 4.247874 3.820439 1.540902 4.115289 4.322530 0.000000 3.454845 3.753537 3.087177 2.520986 4.997997 4.410498 1.473609 5.791026 3.913764 0.000000 2.393261 4.570201 3.868045 3.583662 5.937742 4.908110 2.706906 6.763712 4.106424 1.234309 0.000000 1.485995 5.715855 5.022089 4.946696 7.151475 5.762741 4.170465 7.991893 4.724779 2.699024 1.464990 0.000000 5.597683 2.164267 1.118935 2.187087 2.630051 2.982781 3.530893 4.147430 3.933164 4.044101 4.744301 5.798394 0.000000 3.881242 2.115574 1.104717 2.161494 3.386115 2.519758 2.765995 4.629997 2.729646 2.704840 3.166214 4.129152 1.783438 0.000000 5.316458 3.462876 2.174984 1.107340 4.117262 4.611648 2.194394 5.340298 4.997605 2.765111 3.637270 4.883960 2.446338 2.518074 0.000000 6.387816 2.772407 2.190216 1.107613 2.928890 4.224658 2.173685 3.904859 4.916922 3.449742 4.595128 5.998684 2.571306 3.086016 1.782676 0.000000 7.406391 2.163250 2.928709 3.936420 1.120579 2.669697 4.937095 2.190510 4.186153 5.789454 6.627207 7.739808 2.696074 3.746860 4.679702 3.713619 0.000000 7.332202 2.108603 2.518956 2.785948 1.106167 3.397071 3.791826 2.162772 4.629496 4.958007 6.008216 7.316918 2.544189 3.596694 3.594687 2.187720 1.780810 0.000000 5.326938 2.162402 2.678831 4.189716 2.920257 1.120405 4.819299 3.873050 2.190245 4.964368 5.341496 6.061524 2.793258 2.596811 4.811290 4.663496 2.699190 3.768072 0.000000 6.150656 2.107308 3.397830 4.610287 2.531860 1.105742 4.913577 2.725799 2.163693 5.305702 5.853683 6.713140 3.820743 3.597564 5.513071 4.844809 2.633806 3.608323 1.781689 0.000000 5.576173 4.036121 3.524791 2.195341 4.756134 5.206781 1.107834 5.346504 5.183815 2.122586 3.274558 4.703755 4.362320 3.805052 2.569773 2.452320 5.720297 4.338090 5.885972 5.896428 0.000000 5.123385 2.678037 2.755223 2.164416 3.578656 3.686394 1.107673 3.992905 3.635332 2.113424 3.238098 4.637129 3.805641 3.041885 3.087156 2.512214 4.595786 3.547025 4.546257 4.259537 1.788479 0.000000 7.772614 2.781371 3.978016 4.150871 2.182764 3.612241 4.254208 1.104182 4.458201 5.388279 6.422959 7.709704 4.533647 4.773039 5.224201 3.695410 3.107784 2.505987 4.490073 3.289236 4.723202 3.394658 0.000000 7.848846 2.831886 4.275397 5.019921 2.205971 2.935812 5.307478 1.104946 3.981733 6.168351 7.011489 8.117696 4.658446 4.909673 6.053300 4.784627 2.575643 3.099713 3.653626 2.148951 6.024134 4.472609 1.785004 0.000000 8.927734 3.478621 4.615787 5.043552 2.190100 4.143670 5.595840 1.106420 5.382702 6.748577 7.767714 9.028203 4.764715 5.527012 5.993983 4.443850 2.511379 2.500908 4.687026 3.626641 6.096006 4.915891 1.797164 1.784625 0.000000 4.392950 2.783005 3.595897 4.354614 3.997051 2.181545 3.882122 4.182493 1.104535 3.767658 4.058757 4.776856 4.522018 3.306082 5.217913 4.935014 4.589109 4.759374 3.107121 2.507432 4.851008 3.184038 4.068195 3.837329 5.280052 0.000000 3.045692 2.855208 2.948964 3.916613 4.298744 2.216188 3.744731 5.046071 1.103939 3.221522 3.206565 3.723605 3.731807 2.176002 4.477513 4.778465 4.681023 4.925351 2.583011 3.106857 4.822216 3.542298 5.116766 4.880109 6.103586 1.783053 0.000000 4.363272 3.478953 4.143626 5.317220 4.620118 2.184175 5.203882 5.013865 1.106721 4.883652 4.893036 5.253541 4.767070 3.627498 6.018061 5.987297 4.806686 5.526968 2.510704 2.490228 6.269038 4.716383 5.252396 4.469925 6.024183 1.795534 1.783345 0.000000 2.144335 6.350625 5.834681 5.687874 7.787328 6.353332 4.674004 8.463169 5.165101 3.245052 2.114741 1.111599 6.702427 4.998557 5.729952 6.680541 8.451527 7.990838 6.773843 7.209021 5.096894 4.994302 8.078862 8.532639 9.523721 5.019092 4.281788 5.625440 0.000000 2.142023 6.429868 5.530840 5.325354 7.816433 6.577873 4.687705 8.769426 5.665945 3.259457 2.118736 1.111620 6.178984 4.654417 5.030785 6.376646 8.366133 7.870666 6.771609 7.583673 5.084215 5.341710 8.504505 8.976993 9.766244 5.799255 4.616585 6.206576 1.802048 0.000000 0.992872 6.462578 5.888833 6.278975 7.936702 6.052918 5.768283 8.809277 4.863287 4.381685 3.247027 2.028828 6.508736 4.822782 6.242029 7.369956 8.312482 8.305880 6.109720 6.959625 6.494426 6.083850 8.716807 8.728603 9.866454 5.179056 3.876727 4.977868 2.388694 2.408704 0.000000 C10H19NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:8,9,5,6,7,10,4,11,3,12,2,1/E:(1,2)(3,4)/CRV:6.2,8.2/rA:31ONCCCCCCCC2C2CHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4;s5;s6;s7;s10;s1s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3663166 0.4408505 0.3700423 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= 6105 NPrTT= 30199 LenC2= 5723 LenP2D= 19104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.62D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.344889583171 -521.420410615549 -0.075521032378 -521.610634993507 -0.190224377958 -521.615812428031 -0.005177434525 -521.624697999585 -0.008885571554 -521.627609562530 -0.002911562945 -521.627661467589 -0.000051905059 -521.627663389682 -0.000001922093 -521.627678234443 -0.000014844761 -521.627678386006 -0.000000151563 -521.627678393669 -0.000000007662 -521.627678430943 -0.000000037274 -521.627678434989 -0.000000004046 -521.627678435277 -0.000000000288 -521.627678435301 -0.000000000024 -521.627678435288 0.000000000013 -521.627678435 16 5.187916140184e+02 -2.631875468987e+03 8.825443786495e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 402653184 MDV= 323661876 LenX= 323661876 LenY= 323636471 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914418. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.65D+02 5.94D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 9.35D+01 2.95D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 3.73D-01 7.65D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 6.70D-05 1.00D-03. 38 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 2.73D-09 5.37D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 5.13D-14 2.01D-08. 1 vectors produced by pass 6 Test12= 5.43D-15 1.04D-09 XBig12= 6.96D-17 1.07D-09. InvSVY: IOpt=1 It= 1 EMax= 9.82D-15 Solved reduced A of dimension 414 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.942 -13.812 115.881 -2.472 1.743 93.376 229.620 -35.894 184.793 -9.541 7.497 150.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1256S Tue May 9 20:26:02 2017 -18.76073 -13.97358 -9.96645 -9.90944 -9.90685 -9.90443 -9.90355 -9.89950 -9.89338 -9.89149 -9.87550 -9.86126 -0.92334 -0.82130 -0.72111 -0.68614 -0.67310 -0.65189 -0.62019 -0.59056 -0.54666 -0.53532 -0.48853 -0.45842 -0.43463 -0.41674 -0.41207 -0.40723 -0.40536 -0.39170 -0.37870 -0.36806 -0.35667 -0.33396 -0.32307 -0.31109 -0.30755 -0.30130 -0.29514 -0.29272 -0.28735 -0.27610 -0.27030 -0.22754 -0.22182 -0.20707 -0.14931 -0.00665 0.03022 0.06499 0.09183 0.09818 0.10064 0.10415 0.10984 0.12231 0.12814 0.12985 0.13224 0.14809 0.15646 0.15782 0.16053 0.16851 0.17406 0.17977 0.18777 0.18862 0.19628 0.19862 0.20451 0.20506 0.20911 0.21696 0.22067 0.23280 0.24099 0.24805 0.26426 0.27805 0.27939 0.28597 0.29334 0.30156 0.30999 0.32115 0.32830 0.33339 0.34849 0.35643 0.36196 0.39107 0.39890 0.40682 0.42018 0.43471 0.44821 0.46281 0.46860 0.47465 0.48053 0.51309 0.51792 0.52571 0.54900 0.57435 0.62172 0.64455 0.66099 0.70945 0.76805 0.78624 0.82975 0.85507 0.86219 0.87626 0.88229 0.90447 0.92889 0.93468 0.93815 0.95563 0.96705 1.00350 1.00888 1.01622 1.06113 1.06813 1.07700 1.09854 1.10771 1.12922 1.14326 1.14931 1.17970 1.18949 1.20960 1.23722 1.25255 1.26588 1.31416 1.36393 1.38426 1.40617 1.53582 1.62822 22.35888 22.51296 22.55872 22.57175 22.59314 22.63786 22.66041 22.66740 22.67723 22.84657 31.55544 41.46933 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.447700 -0.115101 -0.371412 -0.386443 -0.316944 -0.316286 -0.466280 -0.675829 -0.678233 0.066893 -0.038216 -0.404469 0.192672 0.237087 0.206735 0.194638 0.185219 0.202140 0.184456 0.194725 0.221132 0.253489 0.222059 0.210258 0.204079 0.213993 0.253134 0.196311 0.218069 0.217320 0.342504 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.105196 -0.115101 0.058348 0.014929 0.070416 0.062894 0.008341 -0.039433 -0.014795 0.066893 -0.038216 0.030920 0.00000 -4.15204559e-01 -1.70158681e-01 1.25379703e-01 1.49942286e+02 -1.38119222e+01 1.15880627e+02 -2.47173986e+00 1.74322034e+00 9.33764560e+01 -18.3946 -7.5460 -6.0011 -0.0010 -0.0006 -0.0002 22.8846 27.2496 34.2042 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3873 27.0245 34.0933 68.3517 73.4282 83.5031 125.1361 143.4255 191.9301 205.5517 213.0720 228.1389 274.1720 289.6768 298.9173 327.5638 351.8058 425.3548 451.8764 458.9743 491.3055 553.0936 686.4192 722.2033 787.5698 795.8562 815.6915 861.6154 908.4039 920.6060 944.0971 994.0721 1010.4503 1024.6827 1058.2156 1072.1532 1081.1203 1084.1806 1107.9032 1130.0281 1152.8594 1180.2926 1194.0692 1205.9578 1220.1559 1237.1375 1276.7841 1282.9852 1288.6686 1316.3875 1340.7116 1358.9359 1365.5723 1373.1972 1386.0319 1393.4616 1399.9318 1447.2439 1454.7102 1460.9924 1462.5387 1462.9119 1471.5116 1478.1864 1482.4827 1487.1833 1492.6161 2285.1439 2845.5440 2852.1298 2868.6474 2932.8427 2974.2597 2977.2905 2981.9152 2982.7720 2988.3779 3021.6427 3029.6443 3031.3755 3039.6777 3053.7493 3074.9730 3076.0160 3088.3723 3091.7169 3535.4371 4.3263 3.8043 3.4613 2.6483 2.9185 1.9752 2.2558 3.9873 1.4237 1.2336 1.2379 1.7908 2.8525 2.0944 1.9552 3.6889 2.1688 2.6713 3.2227 2.5272 3.5830 4.0335 2.4010 3.1702 1.1959 1.1483 1.5850 2.6718 2.1022 6.3893 1.9251 1.6225 1.7292 2.2167 2.5430 1.8602 2.2284 2.2896 1.9932 1.7742 1.4716 1.3308 1.0583 1.9473 1.3382 1.6008 1.1370 1.2259 1.2319 1.4070 1.3975 1.3356 1.3227 1.3766 1.2322 1.2307 1.4270 1.0942 1.0895 1.0550 1.0805 1.0637 1.0613 1.0639 1.0681 1.0588 1.0699 11.7255 1.0720 1.0719 1.0711 1.0540 1.1055 1.0583 1.0357 1.0366 1.0612 1.0866 1.0985 1.0869 1.0942 1.0970 1.0982 1.0981 1.1003 1.1004 1.0662 0.0013 0.0016 0.0024 0.0073 0.0093 0.0081 0.0208 0.0483 0.0309 0.0307 0.0331 0.0549 0.1263 0.1035 0.1029 0.2332 0.1582 0.2848 0.3877 0.3137 0.5096 0.7270 0.6665 0.9742 0.4370 0.4285 0.6213 1.1686 1.0221 3.1904 1.0110 0.9447 1.0402 1.3713 1.6778 1.2599 1.5346 1.5857 1.4415 1.3348 1.1524 1.0923 0.8891 1.6686 1.1738 1.4435 1.0921 1.1889 1.2053 1.4365 1.4800 1.4532 1.4532 1.5294 1.3947 1.4080 1.6478 1.3502 1.3584 1.3267 1.3617 1.3412 1.3540 1.3697 1.3831 1.3797 1.4044 36.0751 5.1144 5.1374 5.1933 5.3413 5.7621 5.5270 5.4260 5.4335 5.5837 5.8452 5.9408 5.8848 5.9564 6.0273 6.1183 6.1214 6.1835 6.1975 7.8518 0.5948 3.2503 2.1889 3.3533 0.7796 0.3096 7.3723 9.5594 48.8051 79.5050 34.1355 5.4200 1.5702 0.8482 1.6809 3.3024 2.6805 6.1972 3.7584 3.5512 0.5414 6.4024 11.3336 13.8587 2.8888 3.7464 12.1389 3.3758 1.8659 69.9755 10.6296 0.9451 10.5591 16.6371 14.2469 12.9450 16.5714 8.4284 12.8796 22.7079 29.2270 7.1251 0.0914 19.2101 25.7262 11.9978 3.0698 14.4311 21.1070 9.3856 13.5709 1.4596 3.3239 0.5515 23.0643 8.4487 36.2764 13.6153 5.8560 6.3015 0.9187 2.3638 5.0987 5.0512 13.8609 9.8402 17.7759 30.2118 33.7737 79.1701 218.3205 86.9565 38.4075 26.3156 36.2817 29.4881 46.2797 16.8455 10.1277 32.6238 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