Gaussian 09 GINC-KIMIK2068 CBGUSER 000210916 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 138.1024 0 1 AuxInfo=1/0/N:11,8,7,6,9,10,4,5,3,2,1/rA:28ONCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s3;s5;s6s7;s2;s1s9;s5;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29712.inp" -scrdir="/scratch/" chk=000210916.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210916 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 3 10 3 9 21 4 6 5 12 13 7 11 14 8 15 16 8 17 18 19 20 10 22 23 24 25 26 27 28 1.4679 1.4435 1.4981 1.4949 1.0252 1.5362 1.5371 1.5403 1.1055 1.107 1.5421 1.532 1.1201 1.534 1.1072 1.1068 1.5331 1.1052 1.1055 1.1052 1.1102 1.5445 1.1044 1.1109 1.1007 1.1006 1.0953 1.0952 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 9 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 7 7 11 3 3 3 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 2 2 2 10 10 22 1 1 1 9 9 24 5 5 5 26 26 27 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 10 10 10 10 10 10 11 11 11 11 11 11 10 9 21 21 2 4 6 4 6 6 5 12 13 12 13 13 7 11 14 11 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 109.8963 106.4064 111.6832 110.1999 105.0244 109.4375 105.9126 109.6936 112.8831 113.4348 111.2434 109.856 109.0054 110.0006 110.8069 105.7793 110.2999 110.57 107.7821 110.8427 108.3753 108.8802 111.0275 109.2651 109.8935 110.148 109.3467 107.0772 110.4287 109.9653 110.1588 109.9132 110.2396 106.0459 111.5902 109.7977 108.9451 110.2368 109.6814 106.4476 105.6612 111.9167 108.0324 112.8147 111.3489 107.0309 106.1991 107.1592 104.9959 113.2763 114.1093 110.4178 111.3153 111.277 111.878 107.3295 107.3711 107.4353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 10 10 10 3 3 3 9 9 9 21 21 21 3 3 3 21 21 21 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 4 4 4 3 3 3 12 12 12 13 13 13 4 4 4 11 11 11 14 14 14 4 4 4 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 22 22 22 23 23 23 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 10 10 10 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 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121.4964 -111.0167 126.7278 -115.9228 11.564 -112.9024 4.447 131.9339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 168 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4908 LenP2D= 17261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.53D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00341 0.00454 0.00502 0.00585 0.00787 0.01842 0.01927 0.02348 0.03594 0.03669 0.03742 0.03894 0.04145 0.04447 0.04728 0.04808 0.04835 0.05054 0.05451 0.05505 0.05518 0.05571 0.05719 0.05882 0.06279 0.06801 0.08006 0.08061 0.08094 0.08129 0.08239 0.08389 0.08676 0.08765 0.09949 0.11130 0.11434 0.11622 0.12154 0.13137 0.14399 0.15990 0.16003 0.16015 0.16142 0.17124 0.18335 0.20226 0.23228 0.26222 0.26875 0.27408 0.27611 0.28501 0.28973 0.29050 0.29406 0.31264 0.31727 0.32533 0.32660 0.32915 0.32941 0.32947 0.33011 0.33100 0.33114 0.33161 0.33321 0.33463 0.33569 0.33965 0.34212 0.34216 0.35230 0.36428 0.43374 RFO step: Lambda=-5.11290395D-09. 1 2 0.00028498 0.00000009 0.00000479 0.00000479 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 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 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.90206 2.79630 2.77979 2.81417 1.95020 2.91888 2.90476 2.92722 2.09164 2.09548 2.92878 2.91559 2.09670 2.92122 2.09503 2.09327 2.92309 2.09367 2.10068 2.09193 2.09115 2.95678 2.08319 2.08508 2.09009 2.09327 2.09095 2.09069 2.09336 1.87626 1.84359 1.92583 1.93641 1.83545 1.88366 1.87421 1.95519 1.96149 1.94678 1.95894 1.91453 1.88228 1.92006 1.91440 1.87122 1.91898 1.93756 1.87135 1.94971 1.88013 1.90345 1.94684 1.88739 1.89999 1.91789 1.92499 1.88528 1.94810 1.91492 1.90146 1.91880 1.91413 1.86447 1.94238 1.91338 1.89510 1.92735 1.90909 1.87502 1.82164 1.92916 1.91534 1.97511 1.93501 1.88709 1.83997 1.90929 1.89262 1.96169 1.95320 1.90473 1.94360 1.94096 1.93552 1.88183 1.87959 1.87961 -0.33818 1.75162 -2.43062 -0.02535 -2.13849 2.06907 0.58037 -1.46125 2.61391 -1.51364 2.72793 0.51990 -0.59350 -2.72245 1.48096 1.49354 -0.63540 -2.71518 1.09786 -1.04222 -3.07468 3.11030 0.97021 -1.06225 -0.95691 -3.09700 1.15372 -1.11894 3.05338 1.00921 -3.12912 1.04320 -1.00097 0.94152 -1.16935 3.06967 0.96301 3.12939 -1.07629 3.09997 -1.01684 1.06066 -1.12902 1.03736 3.11486 -0.97159 -3.10299 1.14473 -3.13091 1.02088 -1.01459 1.06221 -1.06919 -3.10466 1.01957 3.11888 -1.07323 -3.11482 -1.01551 1.07557 -1.03854 1.06077 -3.13134 -0.95369 -3.09101 1.14854 1.13928 -0.99804 -3.04167 -3.06734 1.07852 -0.96511 0.97609 3.10533 -1.11788 3.10525 -1.04869 1.01129 -1.13285 0.99639 3.05637 0.37436 2.45297 -1.67963 2.47277 -1.73181 0.41878 -1.68668 0.39193 2.54251 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00007 0.00007 0.00006 0.00000 -0.00007 0.00001 0.00005 0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00081 0.00087 0.00085 0.00085 2.90211 2.79633 2.77979 2.81416 1.95021 2.91888 2.90475 2.92723 2.09164 2.09548 2.92878 2.91560 2.09670 2.92122 2.09503 2.09327 2.92309 2.09367 2.10068 2.09192 2.09116 2.95671 2.08318 2.08507 2.09008 2.09330 2.09095 2.09070 2.09336 1.87622 1.84346 1.92586 1.93643 1.83549 1.88365 1.87421 1.95521 1.96146 1.94676 1.95893 1.91452 1.88230 1.92005 1.91438 1.87124 1.91897 1.93757 1.87133 1.94972 1.88012 1.90345 1.94684 1.88740 1.89997 1.91789 1.92500 1.88529 1.94810 1.91493 1.90145 1.91880 1.91412 1.86447 1.94237 1.91337 1.89510 1.92736 1.90909 1.87502 1.82158 1.92918 1.91531 1.97512 1.93511 1.88706 1.83990 1.90928 1.89269 1.96176 1.95318 1.90470 1.94359 1.94097 1.93552 1.88182 1.87959 1.87961 -0.33774 1.75210 -2.43016 -0.02613 -2.13930 2.06826 0.58045 -1.46118 2.61400 -1.51352 2.72803 0.52002 -0.59406 -2.72300 1.48046 1.49295 -0.63599 -2.71572 1.09780 -1.04226 -3.07475 3.11029 0.97022 -1.06227 -0.95695 -3.09701 1.15368 -1.11888 3.05344 1.00926 -3.12909 1.04323 -1.00095 0.94155 -1.16932 3.06969 0.96304 3.12944 -1.07625 3.09997 -1.01682 1.06068 -1.12901 1.03739 3.11489 -0.97159 -3.10299 1.14472 -3.13093 1.02086 -1.01462 1.06219 -1.06921 -3.10468 1.01955 3.11886 -1.07325 -3.11482 -1.01552 1.07556 -1.03855 1.06076 -3.13135 -0.95371 -3.09103 1.14852 1.13928 -0.99805 -3.04168 -3.06733 1.07853 -0.96510 0.97608 3.10532 -1.11788 3.10526 -1.04869 1.01129 -1.13285 0.99639 3.05637 0.37521 2.45379 -1.67881 2.47360 -1.73100 0.41958 -1.68581 0.39278 2.54336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001590 0.000285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657414e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 3 10 3 9 21 4 6 5 12 13 7 11 14 8 15 16 8 17 18 19 20 10 22 23 24 25 26 27 28 1.5357 1.4797 1.471 1.4892 1.032 1.5446 1.5371 1.549 1.1068 1.1089 1.5498 1.5429 1.1095 1.5458 1.1086 1.1077 1.5468 1.1079 1.1116 1.107 1.1066 1.5647 1.1024 1.1034 1.106 1.1077 1.1065 1.1063 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 3 9 1 1 1 2 2 4 3 3 3 5 5 12 4 4 4 7 7 11 3 3 3 8 8 15 5 5 5 8 8 17 6 6 6 7 7 19 2 2 2 10 10 22 1 1 1 9 9 24 5 5 5 26 26 27 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 10 10 10 10 10 10 11 11 11 11 11 11 10 9 21 21 2 4 6 4 6 6 5 12 13 12 13 13 7 11 14 11 14 14 8 15 16 15 16 16 8 17 18 17 18 18 7 19 20 19 20 20 10 22 23 22 23 23 9 24 25 24 25 25 26 27 28 27 28 28 107.5016 105.63 110.342 110.948 105.1637 107.9255 107.3844 112.0239 112.385 111.5422 112.239 109.6944 107.8466 110.0111 109.687 107.2129 109.9494 111.0141 107.2203 111.71 107.7234 109.0598 111.5457 108.1395 108.8616 109.8869 110.2941 108.0184 111.6181 109.717 108.9454 109.9391 109.6713 106.8262 111.2899 109.6285 108.581 110.4291 109.3828 107.4306 104.3722 110.5327 109.7409 113.1655 110.8679 108.1222 105.4226 109.3943 108.4392 112.3966 111.9102 109.133 111.36 111.2089 110.8971 107.8206 107.6925 107.6936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 10 10 10 3 3 3 9 9 9 21 21 21 3 3 3 21 21 21 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 4 4 4 3 3 3 12 12 12 13 13 13 4 4 4 11 11 11 14 14 14 4 4 4 7 7 7 14 14 14 3 3 3 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 22 22 22 23 23 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 10 10 10 3 3 3 3 3 3 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 2 4 6 9 24 25 1 4 6 1 4 6 10 22 23 10 22 23 5 12 13 5 12 13 5 12 13 8 15 16 8 15 16 8 15 16 7 11 14 7 11 14 7 11 14 8 17 18 8 17 18 8 17 18 26 27 28 26 27 28 26 27 28 7 19 20 7 19 20 7 19 20 6 19 20 6 19 20 6 19 20 1 24 25 1 24 25 1 24 -19.3762 100.3602 -139.264 -1.4525 -122.5264 118.5489 33.2525 -83.7232 149.766 -86.7253 156.2989 29.7882 -34.0051 -155.9848 84.8527 85.5738 -36.4059 -155.5685 62.903 -59.7147 -176.1664 178.2068 55.5891 -60.8626 -54.827 -177.4448 66.1036 -64.1104 174.9458 57.8235 -179.2854 59.7708 -57.3515 53.945 -66.9988 175.8789 55.1765 179.3011 -61.6668 177.6149 -58.2605 60.7716 -64.6882 59.4364 178.4685 -55.6681 -177.7882 65.588 -179.388 58.492 -58.1319 60.8602 -61.2599 -177.8837 58.417 178.6985 -61.4917 -178.4659 -58.1843 61.6254 -59.504 60.7776 -179.4127 -54.6425 -177.102 65.8065 65.2762 -57.1832 -174.2748 -175.7456 61.7949 -55.2966 55.9258 177.9223 -64.0495 177.918 -60.0855 57.9426 -64.9078 57.0887 175.1169 21.4495 140.5446 -96.2357 141.6793 -99.2256 23.9941 -96.6394 22.4558 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 138.1024 AuxInfo=1/0/N:11,8,7,6,9,10,4,5,3,2,1/rA:28ONCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s3;s5;s6s7;s2;s1s9;s5;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353604 0.000000 1.467946 1.498131 0.000000 2.452672 2.481003 1.536189 0.000000 3.000752 3.854334 2.539100 1.540287 0.000000 2.398884 2.529382 1.537058 2.569155 2.983648 0.000000 3.576332 4.332434 2.951201 2.529577 1.542118 2.536593 0.000000 2.961432 3.876984 2.531319 2.966591 2.525696 1.533954 1.533148 0.000000 2.390240 1.494862 2.396684 3.191401 4.495563 3.683144 5.287557 4.849594 0.000000 1.443485 2.422149 2.383434 3.205776 4.069044 3.597195 4.901417 4.383577 1.544548 0.000000 4.397935 5.006065 3.893136 2.525370 1.531954 4.406277 2.531036 3.886317 5.572773 5.260693 0.000000 2.677321 2.714264 2.176170 1.105517 2.181623 3.514928 3.491688 3.957397 2.927097 2.959575 2.770010 0.000000 3.401460 2.693287 2.166307 1.106987 2.193003 2.892418 2.836611 3.423469 3.673235 4.063394 2.759019 1.764418 0.000000 2.649394 4.150939 2.782681 2.163573 1.120146 3.326730 2.173004 2.746235 4.488143 3.693099 2.170756 2.487665 3.096472 0.000000 3.361651 2.743954 2.170569 2.898506 3.451289 1.107178 2.847484 2.179184 4.143447 4.405576 4.666308 3.898992 2.786161 4.066121 0.000000 2.578820 2.804854 2.178382 3.514597 3.960137 1.106812 3.488002 2.168630 3.785033 3.632759 5.437665 4.332294 3.901502 4.099173 1.780618 0.000000 4.361030 5.395194 3.967069 3.491251 2.182556 3.492749 1.105218 2.174006 6.263360 5.709773 2.755847 4.336385 3.835796 2.518415 3.840592 4.321255 0.000000 4.302074 4.504384 3.344298 2.804834 2.185252 2.819490 1.105511 2.178393 5.654107 5.547742 2.774835 3.820973 2.661904 3.097424 2.683220 3.836286 1.766100 0.000000 3.950489 4.690996 3.488435 3.976730 3.490223 2.173256 2.178159 1.105247 5.765183 5.357517 4.701025 5.011535 4.264135 3.756420 2.485419 2.515471 2.502878 2.512076 0.000000 2.663711 4.216460 2.824183 3.368649 2.787168 2.165965 2.174773 1.110217 4.891533 4.090189 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13234 0.85937 0.93870 0.92299 1.09243 1.26037 1.07889 0.29059 0.40648 0.30967 1.15946 0.83078 0.83901 0.81234 0.90430 1.00265 1.11246 0.10775 0.16246 0.40723 1.17459 0.81380 0.75312 0.48642 0.84472 0.92792 0.69255 -0.04485 0.08126 -0.02411 1.17428 0.81409 0.72509 0.62074 0.87644 0.88883 0.90675 0.09054 0.15924 0.21794 1.17431 0.81416 0.72297 0.53866 0.85909 0.86014 0.90010 -0.01418 -0.00961 0.12679 1.17426 0.81415 0.72398 0.63571 0.89733 0.86636 0.91151 0.12849 0.12859 0.20987 1.17429 0.81421 0.72373 0.62498 0.88881 0.86485 0.91024 0.15286 0.07076 0.19841 1.17427 0.81423 0.72230 0.62671 0.86091 0.89951 0.90648 0.07739 0.14396 0.18115 1.17433 0.81424 0.73359 0.62792 0.88910 0.90971 0.83628 0.18403 0.21664 0.10272 1.17440 0.81415 0.74959 0.58386 0.78034 0.90006 0.91937 0.10124 0.16867 0.11704 1.17423 0.81427 0.72549 0.70541 0.90252 0.90052 0.91830 0.19837 0.19804 0.23395 0.51617 0.27792 0.51151 0.26372 0.51031 0.26508 0.51218 0.27950 0.51251 0.27705 0.51622 0.28494 0.51501 0.29445 0.51624 0.29083 0.51056 0.26415 0.50814 0.23005 0.51522 0.25802 0.51482 0.25595 0.51992 0.26882 0.51947 0.26591 0.51590 0.26789 0.51573 0.26707 0.51532 0.27268 1.2140 0.1785 -0.1398 1.2350 -61.7718 -66.3079 -72.5750 -0.3827 0.9623 -3.0293 5.1131 0.5770 -5.6901 -0.3827 0.9623 -3.0293 40.6216 -9.8205 11.6442 9.9185 0.5080 5.6705 -1.2650 -1.4731 0.9665 -4.5470 -1464.2189 -635.1065 -321.3853 7.3725 -1.1827 -1.2103 -3.3509 23.4233 -6.3187 -365.2126 -302.2592 -157.0943 -7.9816 -1.8103 7.0334 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 0 138.1024 AuxInfo=1/0/N:11,8,7,6,9,10,4,5,3,2,1/rA:28ONCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s3;s5;s6s7;s2;s1s9;s5;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388320 0.000000 1.535706 1.471004 0.000000 2.490851 2.500742 1.544604 0.000000 3.010072 3.875501 2.568331 1.549016 0.000000 2.476240 2.499767 1.537133 2.547974 3.000453 0.000000 3.583589 4.354886 2.979257 2.537654 1.549845 2.553177 0.000000 2.991226 3.864041 2.549052 2.973109 2.561476 1.545843 1.546831 0.000000 2.422648 1.489195 2.358381 3.109275 4.421090 3.693078 5.248509 4.845528 0.000000 1.479738 2.413009 2.432039 3.306029 4.162048 3.637881 4.965443 4.428308 1.564660 0.000000 4.412196 5.048977 3.931367 2.548320 1.542866 4.429035 2.559592 3.934910 5.482660 5.372054 0.000000 2.720035 2.726992 2.182481 1.106848 2.190433 3.502515 3.502355 3.977629 2.809921 3.089497 2.781301 0.000000 3.447129 2.739781 2.159917 1.108878 2.187776 2.816482 2.814436 3.378275 3.620707 4.170942 2.786565 1.783573 0.000000 2.616779 4.135897 2.791204 2.155949 1.109527 3.343358 2.163339 2.782810 4.396236 3.763594 2.174744 2.493810 3.081010 0.000000 3.437258 2.735476 2.157072 2.826829 3.419692 1.108641 2.842616 2.187385 4.146187 4.445582 4.631432 3.827347 2.642287 4.040011 0.000000 2.674349 2.727572 2.165805 3.497217 3.992851 1.107712 3.514494 2.191911 3.820864 3.650899 5.474230 4.326288 3.822319 4.144194 1.793276 0.000000 4.334296 5.407600 3.987364 3.500839 2.188178 3.512474 1.107921 2.188387 6.209009 5.751635 2.793139 4.348463 3.826773 2.501722 3.850762 4.354490 0.000000 4.340865 4.559563 3.385878 2.812501 2.180930 2.837851 1.111632 2.187708 5.634447 5.632594 2.779656 3.823202 2.633600 3.082072 2.676876 3.856883 1.782200 0.000000 3.989988 4.673759 3.502898 3.975541 3.522873 2.182834 2.193971 1.106999 5.774633 5.396951 4.746503 5.023668 4.199782 3.799150 2.502406 2.537984 2.534600 2.513179 0.000000 2.652964 4.171404 2.825117 3.378956 2.832832 2.168947 2.180226 1.106590 4.874506 4.109370 4.255225 4.204598 4.055189 2.599005 3.088920 2.479767 2.504626 3.098233 1.784344 0.000000 2.819380 1.032002 2.069860 3.365582 4.609723 2.530245 4.816196 4.026634 2.093237 2.836841 5.886978 3.727127 3.537232 4.839518 2.716327 2.355676 5.853735 4.996437 4.660154 4.326821 0.000000 3.324347 2.141150 3.302564 4.164632 5.508866 4.456241 6.260552 5.728639 1.102374 2.240638 6.568453 3.863624 4.559825 5.480412 4.831005 4.378393 7.238678 6.601836 6.579354 5.749618 2.330713 0.000000 2.994331 2.131932 2.814395 2.995700 4.341502 4.293458 5.412597 5.319181 1.103375 2.212587 5.128120 2.349255 3.437624 4.379152 4.646707 4.642598 6.352066 5.739940 6.313519 5.403423 2.967606 1.785870 0.000000 2.121287 3.309717 3.194909 3.659076 4.336893 4.495264 5.374294 5.064478 2.233873 1.106026 5.343493 3.168627 4.608478 3.772054 5.318517 4.631297 6.049424 6.113113 6.095513 4.644124 3.877909 2.874074 2.412494 0.000000 2.110341 2.995124 3.158073 4.278983 5.064708 4.058243 5.671546 4.877032 2.229051 1.107708 6.365521 4.173911 5.105525 4.604085 4.911475 3.760586 6.418246 6.369881 5.725616 4.443547 3.054915 2.448744 3.080755 1.803726 0.000000 4.572825 5.191295 4.248531 2.801562 2.201891 5.060514 3.528176 4.756316 5.346938 5.270483 1.106483 2.577202 3.134448 2.528361 5.320448 6.060806 3.805679 3.805002 5.667248 4.954540 6.127340 6.410163 4.806272 5.048328 6.324365 0.000000 5.063211 5.994471 4.758829 3.518477 2.199881 5.065059 2.811331 4.254800 6.420837 6.124421 1.106346 3.796528 3.809869 2.534259 5.327375 6.071936 2.589097 3.122471 4.939438 4.460196 6.778597 7.519185 6.118851 6.038215 7.060035 1.788178 0.000000 5.047768 5.219024 4.250696 2.819718 2.197002 4.618531 2.834538 4.261851 5.836093 5.983464 1.107757 3.156242 2.601606 3.103657 4.552327 5.718006 3.173833 2.597997 4.942491 4.820439 6.032682 6.875770 5.447300 6.070289 6.987260 1.787858 1.787761 0.000000 1.7912136 0.8264180 0.7021720 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5050 NPrTT= 25035 LenC2= 4900 LenP2D= 17252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.207851781885 -482.280187549770 -0.072335767885 -482.463565818456 -0.183378268686 -482.465260266104 -0.001694447648 -482.469253621348 -0.003993355245 -482.469369654121 -0.000116032773 -482.469378604388 -0.000008950266 -482.469440805787 -0.000062201400 -482.469441073424 -0.000000267636 -482.469441095324 -0.000000021900 -482.469441154160 -0.000000058835 -482.469441155218 -0.000000001058 -482.469441155281 -0.000000000063 -482.469441155304 -0.000000000023 -482.469441155291 0.000000000013 -482.469441155 15 4.802612145527e+02 -2.501100216430e+03 8.495735375879e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77642340e-01 7.02236172e-02 -5.49839825e-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 8 7 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 -0.012422834 0.012800236 0.015500620 0.000674550 0.003936135 0.002692083 0.009644993 0.000995032 -0.016928196 -0.001947867 0.000358825 -0.000217509 -0.003609728 -0.003772082 0.002373244 0.000910139 0.001511436 -0.006054742 -0.000881050 -0.000216170 0.004987585 -0.002866269 0.007426871 0.005050685 0.000284138 -0.013277326 -0.013803784 0.002175734 -0.002352501 0.010141679 0.000408618 -0.001923678 0.003448837 0.002187199 -0.000824077 0.001161456 -0.001230103 0.002405136 -0.000084749 -0.001510147 0.001639604 -0.005981958 -0.001260160 -0.001473169 -0.001304027 0.002649899 -0.002639326 0.000135678 -0.001232258 -0.000440965 0.001808678 0.000572202 -0.000911729 -0.003822510 0.000040494 0.001844009 -0.000750288 -0.000164796 -0.001011157 -0.002057114 -0.000734822 0.006109962 0.000089973 -0.001645746 0.002035865 -0.001150063 0.001927219 0.001735138 0.004394659 0.006525278 -0.006131084 0.001166004 0.005967465 -0.003253511 0.001541469 0.003002002 -0.006982775 0.001046379 -0.006088500 0.000890874 0.004274999 -0.001375650 0.001520429 -0.007659089 0.016928196 0.005039878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -482.475634341514 -482.475646362298 -0.000012020784 -482.475646437264 -0.000000074966 -482.475646464692 -0.000000027428 -482.475646476052 -0.000000011360 -482.475646477045 -0.000000000994 -482.475646477110 -0.000000000065 -482.475646477109 0.000000000001 -482.475646477 8 4.799508521445e+02 -2.492806067071e+03 8.456250108763e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108802. IVT= 82542 IEndB= 82542 NGot= 402653184 MDV= 348068623 LenX= 348068623 LenY= 348047446 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.742814 -13.989339 -9.967270 -9.934771 -9.926383 -9.889278 -9.886878 -9.882189 -9.879944 -9.879463 -9.872589 -0.924683 -0.810697 -0.744779 -0.689485 -0.668412 -0.621648 -0.600901 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13246 0.85927 0.94624 0.93741 1.05525 1.27341 1.05525 0.28367 0.43199 0.32705 1.15944 0.83079 0.83792 0.81628 0.91306 0.96459 1.14896 0.10573 0.11533 0.43308 1.17462 0.81379 0.75154 0.50040 0.84538 0.92487 0.68158 -0.06042 0.08699 -0.01205 1.17430 0.81410 0.72466 0.62727 0.87303 0.88888 0.90229 0.08717 0.16637 0.20367 1.17433 0.81416 0.72319 0.54328 0.85367 0.85527 0.90515 -0.01061 -0.00778 0.13457 1.17427 0.81416 0.72381 0.63960 0.89411 0.86614 0.90980 0.12549 0.13043 0.19852 1.17431 0.81422 0.72329 0.63125 0.88473 0.85940 0.90794 0.15435 0.07351 0.19688 1.17429 0.81424 0.72229 0.63231 0.85620 0.89527 0.90721 0.07912 0.13847 0.18053 1.17434 0.81421 0.73480 0.63407 0.90389 0.89237 0.83484 0.22275 0.18587 0.10529 1.17445 0.81420 0.74552 0.59565 0.76212 0.90649 0.90600 0.08945 0.18007 0.11570 1.17426 0.81429 0.72390 0.71510 0.89670 0.89390 0.91118 0.19921 0.19652 0.22952 0.51583 0.28219 0.51100 0.27356 0.51373 0.25484 0.51100 0.27951 0.51295 0.28696 0.51500 0.28707 0.51284 0.30398 0.51502 0.29554 0.51145 0.26079 0.50451 0.23496 0.51524 0.25079 0.51698 0.24860 0.51590 0.27745 0.51703 0.28446 0.51126 0.27573 0.51107 0.27543 0.51047 0.28320 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 O N 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 -0.301997 -0.325176 0.293290 -0.461734 0.014781 -0.476342 -0.419886 -0.399913 -0.502427 -0.289650 -0.754577 0.201978 0.215435 0.231432 0.209490 0.200089 0.197925 0.183180 0.189434 0.227758 0.260538 0.233966 0.234419 0.206645 0.198509 0.213003 0.213501 0.206330 0.00000 5.11315096e-01 2.53234113e-02 -1.31870662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2996 0.0644 -0.3352 1.3437 -61.3026 -65.9187 -73.4616 -0.7048 0.9119 -2.5302 5.5917 0.9756 -6.5673 -0.7048 0.9119 -2.5302 42.6413 -10.2199 10.1862 11.2779 -0.6589 6.0343 -2.6604 -3.1402 0.6919 -3.7126 -1467.1660 -644.4057 -329.9175 2.7838 -14.1373 -3.4936 -6.5042 13.8673 -7.7515 -364.4501 -306.7824 -160.2648 -8.9240 -5.0509 1.9568 0 -482.4756465 6.594E-9 7.705E-6 4.1572575,0.7253552,-4.8826127,-0.5240272,0.67797,-1.881164 C01 [X(C9H17N1O1)] 0.5113151 0.0253234 -0.1318707 @ -0.000010800 0.000020274 -0.000008110 0.000011970 0.000020242 -0.000008806 0.000018568 -0.000027780 0.000016756 0.000000362 0.000000297 -0.000006383 -0.000001001 -0.000001697 0.000003241 -0.000000802 0.000001518 -0.000006018 -0.000000145 -0.000001473 0.000002358 -0.000001239 0.000000998 -0.000001262 -0.000034726 -0.000009775 0.000012281 0.000005289 0.000004803 -0.000011652 0.000000576 -0.000001575 0.000005162 0.000002314 -0.000000635 0.000003934 -0.000003734 -0.000002286 0.000000662 0.000001656 0.000002330 0.000000581 -0.000003772 -0.000003973 -0.000002740 -0.000000189 -0.000003395 -0.000002671 0.000000207 -0.000000080 0.000001258 -0.000000985 -0.000002938 -0.000001083 -0.000000246 -0.000000300 -0.000002955 0.000000331 0.000001786 -0.000001246 -0.000001553 0.000003018 -0.000001974 -0.000001679 -0.000003557 -0.000003571 0.000004272 0.000000361 -0.000009717 0.000010468 0.000002571 0.000002911 0.000003295 0.000006893 0.000004417 0.000002762 -0.000002263 0.000005820 -0.000000506 -0.000000796 0.000006241 -0.000000696 -0.000002567 0.000002565 138.1024 AuxInfo=1/0/N:11,8,7,6,9,10,4,5,3,2,1/rA:28ONCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s3;s5;s6s7;s2;s1s9;s5;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000210916 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.1024 0 1 AuxInfo=1/0/N:11,8,7,6,9,10,4,5,3,2,1/rA:28ONCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s3;s5;s6s7;s2;s1s9;s5;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30470.inp" -scrdir="/scratch/" chk=000210916-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 000210916 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 16 14 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 15.9949146 14.0030740 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 0 2 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 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| 0.000036 0.000012 0.029207 0.006856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.467388e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.7545578407 144 332 144 43 43 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 28 28 28 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 0 138.1024 AuxInfo=1/0/N:11,8,7,6,9,10,4,5,3,2,1/rA:28ONCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s3;s5;s6s7;s2;s1s9;s5;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388320 0.000000 1.535706 1.471003 0.000000 2.490850 2.500742 1.544603 0.000000 3.010071 3.875500 2.568331 1.549016 0.000000 2.476241 2.499767 1.537134 2.547974 3.000453 0.000000 3.583589 4.354886 2.979258 2.537654 1.549846 2.553177 0.000000 2.991226 3.864041 2.549052 2.973109 2.561476 1.545843 1.546831 0.000000 2.422649 1.489195 2.358381 3.109274 4.421090 3.693079 5.248510 4.845528 0.000000 1.479738 2.413008 2.432039 3.306029 4.162047 3.637882 4.965444 4.428307 1.564661 0.000000 4.412196 5.048977 3.931366 2.548320 1.542866 4.429035 2.559593 3.934910 5.482660 5.372053 0.000000 2.720035 2.726992 2.182481 1.106848 2.190432 3.502515 3.502355 3.977629 2.809922 3.089497 2.781300 0.000000 3.447129 2.739781 2.159917 1.108878 2.187776 2.816483 2.814436 3.378274 3.620707 4.170942 2.786565 1.783573 0.000000 2.616778 4.135897 2.791204 2.155949 1.109527 3.343358 2.163339 2.782809 4.396237 3.763594 2.174744 2.493811 3.081010 0.000000 3.437258 2.735476 2.157072 2.826828 3.419692 1.108641 2.842616 2.187385 4.146187 4.445582 4.631432 3.827347 2.642287 4.040011 0.000000 2.674350 2.727572 2.165806 3.497216 3.992851 1.107711 3.514494 2.191911 3.820864 3.650899 5.474229 4.326288 3.822318 4.144194 1.793276 0.000000 4.334295 5.407600 3.987364 3.500839 2.188179 3.512474 1.107921 2.188386 6.209009 5.751635 2.793140 4.348463 3.826773 2.501722 3.850762 4.354490 0.000000 4.340865 4.559562 3.385878 2.812501 2.180930 2.837851 1.111632 2.187708 5.634447 5.632594 2.779656 3.823201 2.633599 3.082072 2.676876 3.856883 1.782201 0.000000 3.989988 4.673759 3.502898 3.975541 3.522873 2.182833 2.193971 1.107000 5.774633 5.396952 4.746503 5.023668 4.199781 3.799151 2.502406 2.537983 2.534601 2.513179 0.000000 2.652964 4.171403 2.825117 3.378955 2.832832 2.168946 2.180226 1.106590 4.874506 4.109370 4.255224 4.204597 4.055188 2.599004 3.088920 2.479768 2.504625 3.098232 1.784345 0.000000 2.819381 1.032002 2.069860 3.365582 4.609724 2.530246 4.816196 4.026635 2.093237 2.836841 5.886979 3.727127 3.537232 4.839519 2.716327 2.355677 5.853736 4.996437 4.660155 4.326821 0.000000 3.324347 2.141150 3.302564 4.164632 5.508866 4.456242 6.260553 5.728639 1.102374 2.240638 6.568453 3.863624 4.559825 5.480412 4.831005 4.378393 7.238678 6.601836 6.579354 5.749618 2.330713 0.000000 2.994331 2.131932 2.814395 2.995700 4.341501 4.293459 5.412598 5.319181 1.103375 2.212587 5.128120 2.349255 3.437624 4.379152 4.646707 4.642598 6.352066 5.739940 6.313519 5.403423 2.967606 1.785870 0.000000 2.121286 3.309717 3.194908 3.659075 4.336892 4.495264 5.374294 5.064477 2.233874 1.106025 5.343492 3.168627 4.608478 3.772054 5.318517 4.631298 6.049424 6.113113 6.095513 4.644123 3.877910 2.874073 2.412494 0.000000 2.110341 2.995123 3.158073 4.278983 5.064707 4.058243 5.671546 4.877031 2.229051 1.107708 6.365521 4.173911 5.105524 4.604085 4.911474 3.760586 6.418246 6.369880 5.725616 4.443547 3.054915 2.448744 3.080754 1.803726 0.000000 4.572824 5.191295 4.248531 2.801562 2.201890 5.060514 3.528176 4.756315 5.346938 5.270482 1.106483 2.577201 3.134447 2.528361 5.320447 6.060805 3.805680 3.805002 5.667248 4.954539 6.127340 6.410163 4.806271 5.048328 6.324364 0.000000 5.063210 5.994470 4.758829 3.518477 2.199881 5.065059 2.811330 4.254800 6.420838 6.124421 1.106346 3.796528 3.809869 2.534259 5.327375 6.071936 2.589097 3.122471 4.939438 4.460195 6.778598 7.519185 6.118851 6.038215 7.060035 1.788178 0.000000 5.047768 5.219024 4.250696 2.819719 2.197002 4.618531 2.834538 4.261851 5.836094 5.983464 1.107757 3.156241 2.601607 3.103657 4.552327 5.718006 3.173833 2.597997 4.942491 4.820439 6.032683 6.875770 5.447300 6.070289 6.987260 1.787858 1.787761 0.000000 C9H17NO 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 0 138.1024 AuxInfo=1/0/N:11,8,7,6,9,10,4,5,3,2,1/rA:28ONCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s3;s5;s6s7;s2;s1s9;s5;s4;s4;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7912135 0.8264180 0.7021720 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= 5050 NPrTT= 25035 LenC2= 4900 LenP2D= 17252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.50D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -482.223344931387 -482.290635942626 -0.067291011240 -482.466230517883 -0.175594575257 -482.469558532128 -0.003328014245 -482.475350799099 -0.005792266971 -482.475518175952 -0.000167376853 -482.475527954031 -0.000009778078 -482.475528790379 -0.000000836349 -482.475650229233 -0.000121438854 -482.475650558409 -0.000000329176 -482.475650543849 0.000000014560 -482.475650570578 -0.000000026728 -482.475650571451 -0.000000000873 -482.475650571550 -0.000000000099 -482.475650571553 -0.000000000003 -482.475650572 15 4.799508427762e+02 -2.492806066730e+03 8.456250155417e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109046. IVT= 82786 IEndB= 82786 NGot= 402653184 MDV= 348068379 LenX= 348068379 LenY= 348047202 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= 10440 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56034404. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.99D-15 1.15D-09 XBig12= 8.99D+01 1.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.99D-15 1.15D-09 XBig12= 1.18D+01 4.06D-01. 84 vectors produced by pass 2 Test12= 4.99D-15 1.15D-09 XBig12= 2.11D-02 1.30D-02. 84 vectors produced by pass 3 Test12= 4.99D-15 1.15D-09 XBig12= 4.08D-06 1.56D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.15D-09 XBig12= 2.35D-10 1.32D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.15D-09 XBig12= 7.48D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 374 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.655 -1.740 100.205 0.744 -1.424 89.066 164.512 -4.692 154.554 1.341 -3.498 159.195 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1062.800S 2017-11-20T11:07:32.000+01:00 -18.74281 -13.98934 -9.96727 -9.93477 -9.92638 -9.88928 -9.88688 -9.88219 -9.87994 -9.87946 -9.87259 -0.92468 -0.81070 -0.74478 -0.68949 -0.66841 -0.62165 -0.60090 -0.55187 -0.52948 -0.51711 -0.47565 -0.45261 -0.41734 -0.41122 -0.39428 -0.39020 -0.38126 -0.36551 -0.36071 -0.33459 -0.33113 -0.32382 -0.31745 -0.31509 -0.30058 -0.28389 -0.27554 -0.26181 -0.25586 -0.25052 -0.19215 -0.18661 0.05475 0.06733 0.09071 0.09357 0.09985 0.11390 0.11434 0.12364 0.13312 0.14056 0.14927 0.15242 0.15886 0.16292 0.17526 0.17821 0.18569 0.18724 0.19742 0.20235 0.21072 0.21819 0.21991 0.22735 0.23318 0.24064 0.25274 0.25516 0.26207 0.28232 0.28348 0.30076 0.30455 0.33110 0.33472 0.33585 0.34782 0.35344 0.36104 0.37323 0.38580 0.40035 0.40986 0.41846 0.43064 0.46123 0.47122 0.48526 0.51199 0.51951 0.52987 0.53965 0.55577 0.58130 0.65016 0.69203 0.76427 0.77906 0.79450 0.81307 0.84928 0.86344 0.90615 0.91869 0.95240 0.96681 0.97969 0.99511 1.01393 1.02596 1.04907 1.06358 1.08040 1.08694 1.09233 1.14263 1.16037 1.17042 1.17443 1.19439 1.19589 1.21590 1.23481 1.26543 1.32188 1.35748 1.43782 1.50083 1.57399 1.80232 22.44830 22.53264 22.59385 22.60800 22.60891 22.66533 22.67450 22.69421 22.71454 31.55279 41.58953 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 O N 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 -0.302005 -0.325184 0.293320 -0.461676 0.014675 -0.476377 -0.419868 -0.399905 -0.502426 -0.289645 -0.754559 0.201972 0.215426 0.231455 0.209495 0.200092 0.197929 0.183181 0.189436 0.227759 0.260536 0.233966 0.234417 0.206645 0.198508 0.213002 0.213501 0.206331 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N C C C C C C C C C -0.302005 -0.064648 0.293320 -0.044278 0.246130 -0.066790 -0.038758 0.017290 -0.034043 0.115508 -0.121725 0.00000 5.10052383e-01 2.83987170e-02 -1.35994318e-01 1.16655389e+02 -1.74043188e+00 1.00204949e+02 7.44476125e-01 -1.42350800e+00 8.90657729e+01 -18.8810 -0.0011 -0.0010 -0.0008 2.4743 21.2297 30.7063 111.4334 125.7139 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 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 29.7745 111.3852 125.7106 170.7550 200.6793 238.3497 283.2221 298.2379 319.4439 401.8047 415.2392 439.2538 476.2046 510.7680 620.5037 643.8369 708.3107 751.2518 775.8568 826.6704 845.0510 855.2300 879.9391 893.5148 914.2955 936.7213 957.7562 970.6398 979.0320 1021.6874 1055.9118 1073.5194 1085.8863 1102.1891 1135.9828 1146.1060 1155.7479 1167.9988 1187.9461 1217.3841 1247.5220 1254.6678 1283.7897 1292.7191 1307.6254 1310.3119 1314.7277 1338.2709 1344.6985 1349.8289 1364.1511 1383.7184 1437.5946 1442.3527 1450.5068 1463.0221 1469.1340 1472.9837 1475.1403 1476.3526 1491.2479 2950.1368 2963.1651 2971.9451 2976.0174 2977.1307 2984.1921 2991.1771 3020.8516 3021.5620 3032.4282 3038.0208 3041.3611 3053.8430 3058.8351 3063.4740 3092.5036 3407.0912 2.4812 2.8023 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