Gaussian 09 GINC-KIMIK2133 CBGUSER 000040522 EM64L-G09RevD.01 7-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 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,6,8,5,9,7,11,4,3,2,1/CRV:8.3,11.1/rA:29OO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s6;s3s8;s3;s1s2;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17634.inp" -scrdir="/scratch/" chk=000040522.chk nprocshared=8 mem=31GB #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 000040522 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 16 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 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 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 4 11 11 7 9 10 5 7 13 6 14 15 8 16 17 18 19 9 20 21 22 23 24 25 26 12 27 28 29 1.4316 1.3636 1.2236 1.4689 1.4675 1.4673 1.5272 1.5309 1.099 1.5226 1.0985 1.0974 1.523 1.0973 1.0975 1.098 1.0991 1.532 1.0965 1.0978 1.0982 1.0983 1.0958 1.096 1.0959 1.4987 1.0929 1.0929 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 7 9 1 1 1 5 5 7 4 4 4 6 6 14 5 5 5 8 8 16 3 3 3 4 4 18 6 6 6 9 9 20 3 3 3 8 8 22 3 3 3 24 24 25 1 1 2 11 11 11 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 9 10 10 5 7 13 7 13 13 6 14 15 14 15 15 8 16 17 16 17 17 4 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 2 12 12 27 28 29 28 29 29 115.4674 114.2761 109.9409 109.3828 107.9868 108.0702 107.0973 115.1072 109.8267 108.4533 117.0475 110.2335 108.8912 108.1477 106.9916 104.7987 115.0522 109.3254 107.9529 109.5801 108.9061 105.59 112.0867 111.9395 108.7165 111.359 106.9517 105.4023 113.071 111.2427 107.6661 111.1104 107.1967 106.1654 115.6189 107.9839 110.6375 106.2736 109.4951 106.3272 110.6995 112.0287 110.7734 108.4397 106.2504 108.4397 126.3997 109.5494 124.0508 109.814 109.8369 109.3548 110.6621 108.5609 108.5784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 4 4 4 11 11 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 5 7 13 2 12 4 18 19 4 18 19 8 22 23 8 22 23 24 25 26 24 25 26 6 14 15 6 14 15 6 14 15 3 18 19 3 18 19 3 18 19 8 16 17 8 16 17 8 16 17 9 20 21 9 20 21 9 20 21 3 22 23 3 22 23 3 22 23 27 28 29 27 28 29 57.2375 -177.6495 -60.9888 29.995 -150.0158 75.8792 -50.0789 -166.1055 -160.6907 73.3512 -42.6754 -60.5103 -179.3525 64.6658 175.7593 56.9171 -59.0647 59.3243 -61.8503 176.9233 -174.4284 64.3971 -56.8294 161.3233 37.2047 -77.2425 40.5074 -83.6113 161.9415 -82.2127 153.6687 39.2215 151.0601 -82.666 32.0007 -88.1695 38.1044 152.7711 35.2821 161.556 -83.7773 34.1266 -89.6483 155.958 159.296 35.521 -78.8726 -88.2947 147.9304 33.5367 -82.6605 43.1843 159.1159 40.9797 166.8245 -77.244 156.025 -78.1302 37.8014 74.8696 -165.3493 -50.8922 -51.046 68.735 -176.8078 -166.6337 -46.8526 67.6045 60.9479 -60.9696 179.9716 -119.0626 119.02 -0.0388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5383 LenP2D= 18448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.75D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.00527 0.00732 0.00766 0.00799 0.00815 0.01138 0.01745 0.02227 0.02283 0.02861 0.03650 0.03822 0.04423 0.04583 0.04705 0.04802 0.04953 0.05311 0.05579 0.05849 0.06122 0.07009 0.07355 0.07436 0.07455 0.07497 0.07972 0.08383 0.08536 0.08634 0.08876 0.09254 0.09422 0.09819 0.12524 0.12817 0.14470 0.15034 0.15942 0.15989 0.16017 0.16062 0.16119 0.16521 0.17219 0.19003 0.20949 0.21677 0.24775 0.25442 0.26264 0.27950 0.29059 0.29555 0.29793 0.30346 0.33259 0.33470 0.33802 0.33863 0.33881 0.33896 0.33908 0.33942 0.33988 0.34017 0.34083 0.34131 0.34145 0.34246 0.34347 0.34488 0.34519 0.34790 0.35087 0.35745 0.36290 0.41817 0.51907 0.91786 RFO step: Lambda=-1.62538717D-07. 1 2 3 0.00160110 0.00000275 0.00000000 0.00000269 0.00000128 0.00000128 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 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 2.85175 2.64154 2.36692 2.80409 2.80175 2.79406 2.91572 2.91255 2.08765 2.93384 2.09321 2.08901 2.93095 2.09584 2.09176 2.11433 2.08730 2.92215 2.09205 2.09376 2.09284 2.12457 2.08682 2.11595 2.08827 2.86324 2.08623 2.08554 2.07765 2.03940 2.00501 1.95918 1.94127 1.88780 1.84409 1.87463 2.02932 1.93346 1.88697 1.99357 1.88784 1.88292 1.90288 1.92322 1.86916 2.01590 1.91563 1.88121 1.88397 1.91035 1.84987 1.94123 1.96676 1.88174 1.93204 1.86757 1.86955 1.99276 1.93744 1.89236 1.91288 1.86081 1.86128 2.01159 1.86350 1.93922 1.89777 1.88324 1.86269 1.91687 1.98407 1.91061 1.88594 1.88356 1.87990 2.15694 1.92437 2.20187 1.92118 1.92382 1.91437 1.87256 1.91439 1.91714 1.44012 -2.65874 -0.64754 -0.00398 3.13459 1.33377 -0.84756 -2.90701 -2.70868 1.39318 -0.66626 -1.01767 -3.12722 1.13123 3.01584 0.90629 -1.11844 0.96853 -1.14667 3.03361 -3.04080 1.12718 -0.97572 2.77551 0.65334 -1.36301 0.70552 -1.41665 2.85019 -1.45746 2.70355 0.68721 2.60375 -1.47876 0.55272 -1.58574 0.61493 2.64641 0.60103 2.80170 -1.45001 0.62822 -1.50593 2.77014 2.74209 0.60794 -1.39918 -1.49440 2.65463 0.64751 -1.46273 0.71005 2.74907 0.68823 2.86101 -1.38316 2.69409 -1.41632 0.62271 1.25590 -2.93649 -0.92244 -0.92992 1.16088 -3.10826 -2.93807 -0.84728 1.16677 1.06626 -0.99597 -3.10899 -2.07845 2.14251 0.02948 -0.00017 0.00007 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00000 -0.00006 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00009 0.00000 -0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00016 0.00008 0.00004 0.00004 -0.00001 -0.00002 0.00021 -0.00024 -0.00003 0.00005 -0.00002 0.00009 -0.00006 0.00007 0.00001 0.00009 0.00004 0.00004 0.00007 0.00000 0.00001 0.00010 0.00002 0.00005 0.00004 -0.00003 0.00000 -0.00001 0.00005 0.00008 0.00001 0.00008 -0.00005 -0.00028 0.00015 -0.00001 0.00017 -0.00002 -0.00001 0.00027 -0.00023 -0.00010 0.00003 -0.00002 0.00003 -0.00012 0.00007 0.00004 -0.00001 -0.00002 0.00005 0.00000 0.00000 -0.00009 0.00010 0.00004 -0.00006 -0.00005 0.00007 0.00001 0.00004 -0.00011 0.00004 0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00005 0.00001 0.00005 -0.00001 0.00000 0.00000 0.00009 -0.00015 0.00003 -0.00003 0.00002 -0.00015 0.00007 0.00010 0.00000 0.00243 0.00255 0.00261 -0.00069 -0.00009 -0.00021 -0.00034 -0.00021 -0.00020 -0.00034 -0.00021 -0.00045 -0.00044 -0.00044 -0.00052 -0.00051 -0.00051 -0.00011 -0.00007 -0.00011 -0.00008 -0.00004 -0.00007 0.00033 0.00028 0.00041 0.00024 0.00019 0.00032 0.00014 0.00009 0.00023 0.00056 0.00064 0.00065 0.00042 0.00049 0.00050 0.00050 0.00058 0.00058 -0.00050 -0.00045 -0.00057 -0.00059 -0.00054 -0.00066 -0.00055 -0.00050 -0.00062 0.00034 0.00041 0.00050 0.00033 0.00041 0.00050 0.00038 0.00046 0.00055 0.00056 0.00055 0.00053 0.00047 0.00046 0.00043 0.00047 0.00046 0.00043 0.00007 0.00000 0.00008 0.00070 0.00062 0.00071 -0.00047 0.00012 -0.00004 -0.00011 0.00007 0.00005 -0.00007 -0.00003 0.00008 -0.00011 0.00002 -0.00018 -0.00002 -0.00010 -0.00003 -0.00001 0.00000 0.00001 -0.00009 0.00003 -0.00007 -0.00001 -0.00002 -0.00005 -0.00009 0.00002 -0.00005 -0.00004 -0.00005 0.00037 -0.00011 -0.00032 0.00004 0.00003 -0.00004 0.00025 -0.00025 0.00006 -0.00002 0.00017 -0.00023 -0.00021 0.00015 0.00004 0.00006 0.00024 0.00001 -0.00018 0.00002 -0.00017 0.00008 0.00007 -0.00010 -0.00009 0.00011 -0.00006 0.00006 0.00012 -0.00005 -0.00004 -0.00007 0.00004 0.00000 0.00008 0.00001 -0.00010 0.00014 -0.00012 0.00000 0.00008 -0.00007 -0.00012 0.00000 0.00010 0.00002 -0.00013 0.00003 0.00009 -0.00009 -0.00009 0.00015 -0.00004 -0.00001 0.00008 0.00107 0.00077 0.00085 0.00014 0.00011 0.00003 -0.00009 -0.00005 -0.00030 -0.00042 -0.00038 -0.00004 -0.00027 -0.00022 0.00047 0.00024 0.00029 0.00015 0.00014 0.00025 -0.00024 -0.00025 -0.00014 0.00055 0.00041 0.00056 0.00074 0.00060 0.00075 0.00091 0.00077 0.00092 -0.00015 -0.00015 -0.00005 -0.00029 -0.00029 -0.00019 -0.00041 -0.00041 -0.00031 -0.00099 -0.00118 -0.00119 -0.00105 -0.00125 -0.00125 -0.00086 -0.00106 -0.00106 0.00069 0.00064 0.00059 0.00088 0.00083 0.00078 0.00090 0.00085 0.00080 -0.00005 0.00012 0.00013 -0.00001 0.00016 0.00017 0.00000 0.00017 0.00018 0.00123 0.00139 0.00125 0.00120 0.00136 0.00122 -0.00063 0.00020 0.00000 -0.00007 0.00007 0.00003 0.00013 -0.00027 0.00005 -0.00006 0.00000 -0.00009 -0.00009 -0.00003 -0.00003 0.00007 0.00004 0.00005 -0.00002 0.00003 -0.00006 0.00008 0.00000 0.00000 -0.00005 -0.00001 -0.00005 -0.00006 0.00000 0.00045 -0.00011 -0.00025 0.00000 -0.00025 0.00011 0.00024 -0.00008 0.00004 -0.00003 0.00043 -0.00046 -0.00031 0.00018 0.00003 0.00009 0.00012 0.00007 -0.00014 0.00000 -0.00019 0.00014 0.00007 -0.00009 -0.00018 0.00021 -0.00002 0.00000 0.00007 0.00002 -0.00003 -0.00003 -0.00007 0.00004 0.00012 -0.00001 -0.00008 0.00012 -0.00014 0.00000 0.00003 -0.00006 -0.00006 -0.00001 0.00011 0.00001 -0.00003 -0.00011 0.00013 -0.00012 -0.00007 0.00000 0.00003 0.00009 0.00007 0.00350 0.00332 0.00346 -0.00056 0.00002 -0.00017 -0.00043 -0.00026 -0.00050 -0.00076 -0.00059 -0.00049 -0.00071 -0.00066 -0.00005 -0.00027 -0.00022 0.00004 0.00008 0.00015 -0.00032 -0.00029 -0.00021 0.00088 0.00069 0.00098 0.00098 0.00079 0.00107 0.00105 0.00086 0.00114 0.00041 0.00050 0.00060 0.00012 0.00021 0.00031 0.00009 0.00017 0.00027 -0.00148 -0.00163 -0.00175 -0.00164 -0.00179 -0.00192 -0.00141 -0.00156 -0.00168 0.00103 0.00106 0.00110 0.00121 0.00124 0.00128 0.00128 0.00131 0.00134 0.00052 0.00067 0.00066 0.00046 0.00062 0.00060 0.00047 0.00062 0.00061 0.00130 0.00138 0.00134 0.00190 0.00198 0.00193 2.85112 2.64173 2.36692 2.80402 2.80181 2.79409 2.91585 2.91228 2.08770 2.93378 2.09321 2.08892 2.93086 2.09581 2.09173 2.11440 2.08734 2.92220 2.09203 2.09379 2.09278 2.12465 2.08682 2.11595 2.08823 2.86324 2.08618 2.08548 2.07765 2.03985 2.00490 1.95893 1.94126 1.88755 1.84420 1.87488 2.02923 1.93350 1.88695 1.99401 1.88739 1.88261 1.90306 1.92325 1.86925 2.01602 1.91570 1.88107 1.88397 1.91016 1.85001 1.94130 1.96667 1.88157 1.93225 1.86755 1.86955 1.99283 1.93746 1.89232 1.91285 1.86074 1.86132 2.01171 1.86349 1.93913 1.89789 1.88310 1.86269 1.91690 1.98401 1.91055 1.88594 1.88366 1.87991 2.15692 1.92427 2.20200 1.92107 1.92375 1.91438 1.87258 1.91448 1.91721 1.44363 -2.65542 -0.64408 -0.00454 3.13461 1.33359 -0.84799 -2.90727 -2.70918 1.39242 -0.66685 -1.01816 -3.12794 1.13057 3.01579 0.90601 -1.11866 0.96857 -1.14660 3.03376 -3.04112 1.12689 -0.97594 2.77639 0.65403 -1.36203 0.70649 -1.41586 2.85126 -1.45641 2.70441 0.68835 2.60416 -1.47827 0.55331 -1.58561 0.61514 2.64672 0.60112 2.80187 -1.44973 0.62674 -1.50756 2.76838 2.74045 0.60615 -1.40110 -1.49580 2.65308 0.64583 -1.46170 0.71111 2.75017 0.68944 2.86224 -1.38188 2.69537 -1.41501 0.62405 1.25641 -2.93582 -0.92179 -0.92946 1.16149 -3.10766 -2.93760 -0.84665 1.16738 1.06756 -0.99458 -3.10766 -2.07656 2.14449 0.03141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000021 0.008064 0.001601 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.618044e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 12 4 11 11 7 9 10 5 7 13 6 14 15 8 16 17 18 19 9 20 21 22 23 24 25 26 12 27 28 29 1.5091 1.3978 1.2525 1.4839 1.4826 1.4786 1.5429 1.5413 1.1047 1.5525 1.1077 1.1055 1.551 1.1091 1.1069 1.1189 1.1046 1.5463 1.1071 1.108 1.1075 1.1243 1.1043 1.1197 1.1051 1.5152 1.104 1.1036 1.0994 -DE/DX = -0.0002|-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 = -0.0001|-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 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 4 7 7 9 1 1 1 5 5 7 4 4 4 6 6 14 5 5 5 8 8 16 3 3 3 4 4 18 6 6 6 9 9 20 3 3 3 8 8 22 3 3 3 24 24 25 1 1 2 11 11 11 27 27 28 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 9 10 10 5 7 13 7 13 13 6 14 15 14 15 15 8 16 17 16 17 17 4 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 24 25 26 25 26 26 2 12 12 27 28 29 28 29 29 116.8487 114.8785 112.2526 111.2263 108.1632 105.6587 107.4085 116.2713 110.7792 108.1155 114.2233 108.1654 107.8832 109.0269 110.1925 107.0949 115.5027 109.7574 107.7856 107.9435 109.455 105.9898 111.2244 112.687 107.816 110.6977 107.0037 107.1175 114.1769 111.0071 108.4241 109.6 106.6165 106.6435 115.2557 106.7707 111.1088 108.7343 107.9019 106.7241 109.8288 113.6786 109.4701 108.0567 107.92 107.7104 123.5837 110.2584 126.1576 110.0758 110.2269 109.6855 107.2896 109.6862 109.844 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 1 1 1 7 7 7 13 13 13 1 1 1 5 5 5 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 4 4 4 11 11 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 5 7 13 2 12 4 18 19 4 18 19 8 22 23 8 22 23 24 25 26 24 25 26 6 14 15 6 14 15 6 14 15 3 18 19 3 18 19 3 18 19 8 16 17 8 16 17 8 16 17 9 20 21 9 20 21 9 20 21 3 22 23 3 22 23 3 22 23 27 28 29 27 28 82.5131 -152.3348 -37.1013 -0.228 179.5989 76.4193 -48.5618 -166.5592 -155.1956 79.8233 -38.1742 -58.3083 -179.1767 64.8149 172.7947 51.9263 -64.082 55.4927 -65.6995 173.813 -174.2252 64.5826 -55.9049 159.025 37.4334 -78.0946 40.4232 -81.1683 163.3036 -83.5063 154.9021 39.3741 149.1841 -84.7268 31.6684 -90.856 35.2331 151.6283 34.4364 160.5255 -83.0792 35.9946 -86.2835 158.7171 157.1104 34.8324 -80.1671 -85.6226 152.0993 37.0998 -83.808 40.683 157.5103 39.4326 163.9236 -79.2491 154.3601 -81.1489 35.6784 71.9576 -168.2485 -52.8522 -53.2806 66.5133 -178.0904 -168.3393 -48.5454 66.8509 61.0922 -57.0646 -178.1322 -119.0865 122.7567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,10,6,8,5,9,7,11,4,3,2,1/CRV:8.3,11.1/rA:29OO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s6;s3s8;s3;s1s2;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310138 0.000000 3.651581 5.090698 0.000000 1.431558 2.784594 2.488458 0.000000 2.394123 3.036088 3.332309 1.527173 0.000000 3.778303 4.425599 3.222158 2.601042 1.522625 0.000000 2.398450 4.251357 1.468907 1.530895 2.580685 3.022246 0.000000 4.382255 4.986273 2.538656 2.972798 2.569371 1.522968 3.058426 0.000000 4.504940 5.665213 1.467518 3.144395 3.324854 2.548532 2.466539 1.531986 0.000000 4.669349 6.343204 1.467322 3.752995 4.697560 4.533500 2.404349 3.806028 2.394978 0.000000 1.363591 1.223587 4.780649 2.363789 2.808485 4.320326 3.664420 5.041471 5.488433 5.913302 0.000000 2.339509 2.407700 5.977817 3.602917 3.862256 5.367483 4.684701 6.303730 6.701720 6.985840 1.498739 0.000000 2.045047 2.601795 2.555967 1.098995 2.162999 3.041048 2.148611 2.981314 3.252254 3.858784 2.616281 4.057450 0.000000 2.489826 3.349391 4.057487 2.167805 1.098511 2.137065 3.033586 3.462086 4.084185 5.284098 2.836913 3.477307 3.039575 0.000000 2.776867 2.476582 4.108367 2.149803 1.097361 2.121120 3.485350 3.018255 4.063906 5.538333 2.664294 3.779861 2.360020 1.739751 0.000000 4.141525 5.187109 3.392117 3.092288 2.151316 1.097263 3.096044 2.154870 2.657157 4.473971 4.859066 5.717536 3.767420 2.316436 2.980516 0.000000 4.526613 4.735666 4.261965 3.473273 2.133781 1.097486 4.096355 2.146406 3.447305 5.582302 4.802764 5.779117 3.802579 2.571479 2.263663 1.748067 0.000000 2.860492 4.854533 2.137404 2.184868 2.717118 2.956964 1.097996 3.309021 2.690906 2.792367 4.122507 4.903012 3.057336 2.836651 3.777356 2.644881 4.012295 0.000000 2.408221 4.457720 2.098034 2.129028 3.442359 4.092842 1.099073 4.107131 3.384822 2.503330 3.737792 4.609980 2.605955 3.765372 4.258534 4.142316 5.149425 1.747737 0.000000 4.294966 4.491868 2.767025 2.923838 2.733246 2.175309 3.330131 1.096539 2.181617 4.109380 4.774845 6.162942 2.541599 3.787286 2.853796 3.066879 2.620235 3.872700 4.258197 0.000000 5.446672 5.910103 3.428824 4.053459 3.456531 2.130607 4.087513 1.097846 2.132312 4.513426 6.040647 7.276338 4.038367 4.253333 3.786662 2.575068 2.312509 4.212752 5.140525 1.754418 0.000000 5.442826 6.453169 2.086792 4.074589 4.308699 3.445171 3.389908 2.120333 1.098158 2.586289 6.390305 7.672082 3.966784 5.135502 4.924619 3.610240 4.191074 3.704040 4.171005 2.523719 2.320174 0.000000 4.913741 6.308149 2.120419 3.664397 3.659380 2.726132 2.777786 2.162507 1.098346 2.644381 5.976372 7.033009 4.040072 4.173288 4.543242 2.376078 3.597647 2.554589 3.678715 3.081140 2.507335 1.757974 0.000000 4.586265 6.319771 2.119074 3.946861 5.146061 5.266411 2.657472 4.639397 3.357873 1.095798 5.832284 6.834040 3.990118 5.688867 5.939716 5.267614 6.337626 3.191797 2.284707 4.784973 5.446832 3.572578 3.677494 0.000000 5.027939 6.907643 2.135596 4.187641 4.956228 4.684470 2.697543 4.167440 2.707116 1.096047 6.339422 7.263471 4.538322 5.359668 5.918246 4.362622 5.732460 2.639930 2.822422 4.706142 4.786386 3.014719 2.488134 1.778170 0.000000 5.596206 7.064353 2.120060 4.570997 5.429089 5.069469 3.367138 4.058542 2.627540 1.095891 6.770174 7.932285 4.493005 6.121953 6.186800 5.072752 6.040761 3.788101 3.534482 4.288699 4.574876 2.335447 2.963015 1.753239 1.778245 0.000000 2.614023 3.101986 6.053002 3.729439 3.696037 5.102658 4.684783 6.230486 6.635330 7.049981 2.133347 1.092925 4.417612 3.024099 3.762517 5.281949 5.470451 4.656943 4.725868 6.268247 7.146221 7.671841 6.806178 7.007052 7.174593 8.037768 0.000000 2.614504 3.101985 6.194764 4.029234 4.600266 6.092131 4.871931 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1.546336 0.000000 4.704459 6.136119 1.478554 3.778248 4.796009 4.611063 2.459600 3.853577 2.443691 0.000000 1.397841 1.252523 4.749752 2.477238 3.178020 4.679066 3.683946 5.264065 5.615013 5.799697 0.000000 2.390897 2.470616 5.963719 3.800243 4.466335 5.996676 4.760045 6.695726 6.940531 6.834903 1.515164 0.000000 2.120220 2.465812 2.546741 1.104736 2.193287 3.058597 2.157487 2.992982 3.259456 3.828285 2.583592 4.031717 0.000000 2.516039 3.676970 4.089996 2.161769 1.107680 2.181410 3.029585 3.524322 4.169088 5.367713 3.293129 4.294889 3.056580 0.000000 2.841860 2.769835 4.161529 2.156434 1.105457 2.194802 3.518431 3.095826 4.155009 5.610398 3.044169 4.380721 2.380373 1.780135 0.000000 4.190684 5.430971 3.372945 3.071651 2.191907 1.109071 3.047371 2.166910 2.680420 4.530262 5.223370 6.401991 3.762598 2.372577 3.067821 0.000000 4.632035 5.092298 4.301640 3.496237 2.164583 1.106911 4.109772 2.185051 3.500264 5.667761 5.258992 6.559716 3.856129 2.626952 2.367678 1.769644 0.000000 2.902021 4.900978 2.175857 2.201422 2.739808 2.923575 1.118853 3.308048 2.735711 2.926811 4.267107 5.201761 3.077234 2.814655 3.803327 2.554781 3.979135 0.000000 2.403034 4.302010 2.103525 2.142703 3.477054 4.096779 1.104553 4.124989 3.412767 2.527553 3.610499 4.436563 2.612488 3.751893 4.281234 4.098833 5.169085 1.788675 0.000000 4.377578 4.512346 2.778011 2.921616 2.771322 2.205047 3.342655 1.107064 2.182948 4.116387 4.917402 6.414131 2.539393 3.836035 2.908869 3.085285 2.681752 3.877713 4.271323 0.000000 5.551772 6.049911 3.455792 4.073821 3.520403 2.172419 4.110678 1.107971 2.144443 4.571070 6.306951 7.746337 4.060250 4.335576 3.880243 2.614351 2.358829 4.216815 5.166724 1.776463 0.000000 5.520341 6.390543 2.090992 4.096925 4.406909 3.527823 3.417412 2.172037 1.107485 2.585602 6.453339 7.807367 3.960280 5.232361 5.023874 3.671357 4.284927 3.754317 4.183737 2.546406 2.382491 0.000000 5.030896 6.396795 2.159344 3.722111 3.769716 2.775756 2.831879 2.173461 1.124272 2.757911 6.193688 7.421216 4.078857 4.280497 4.658741 2.394591 3.631281 2.612027 3.732075 3.095963 2.501468 1.790839 0.000000 4.547134 5.980711 2.124454 3.925687 5.189665 5.303725 2.679805 4.666940 3.399673 1.104300 5.556780 6.433466 3.916039 5.708018 5.949376 5.283463 6.386355 3.298800 2.278934 4.771767 5.491626 3.582197 3.781849 0.000000 5.161284 6.865381 2.183951 4.311400 5.164283 4.852964 2.824791 4.278268 2.796669 1.119713 6.393774 7.334143 4.598881 5.561213 6.104686 4.510347 5.902633 2.862977 2.903783 4.779607 4.895128 3.027637 2.641508 1.799933 0.000000 5.606253 6.776537 2.120496 4.560779 5.497005 5.129793 3.408667 4.078726 2.657650 1.105067 6.597722 7.709865 4.412173 6.188941 6.219322 5.131789 6.107700 3.915391 3.555148 4.248390 4.610881 2.312598 3.079579 1.786508 1.796595 0.000000 2.671281 3.170284 6.352550 4.103760 4.498818 6.017514 5.014185 6.934838 7.223319 7.248702 2.159367 1.103984 4.575278 4.059413 4.486224 6.294909 6.514323 5.225434 4.770848 6.798522 7.949662 8.178024 7.560572 6.928277 7.608185 8.194199 0.000000 2.642596 3.189890 5.913419 4.079379 5.021161 6.480705 4.725819 7.052162 7.059669 6.565861 2.161008 1.103618 4.307868 4.876560 5.110810 6.792933 7.176365 5.197185 4.158293 6.804755 8.141284 7.884480 7.518488 6.013004 7.038471 7.461847 1.777910 0.000000 3.334604 2.624803 6.803406 4.616623 5.197002 6.737516 5.698959 7.395675 7.752931 7.707971 2.151002 1.099447 4.663464 5.097324 4.905002 7.250670 7.202150 6.213309 5.399487 6.990293 8.418449 8.569074 8.314556 7.282280 8.286763 8.517520 1.801480 1.802925 0.000000 1.5064748 0.5275734 0.4373247 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5358 LenP2D= 18234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.97D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.293541614625 -557.397756048407 -0.104214433783 -557.479241879647 -0.081485831239 -556.927063970176 0.552177909471 -557.545478266613 -0.618414296438 -557.592113340711 -0.046635074098 -557.598636774884 -0.006523434173 -557.598853058881 -0.000216283998 -557.598869917734 -0.000016858853 -557.598871477205 -0.000001559471 -557.598969133541 -0.000097656336 -557.598969921737 -0.000000788196 -557.598969776305 0.000000145432 -557.598969956779 -0.000000180474 -557.598969964224 -0.000000007445 -557.598969964730 -0.000000000506 -557.598969964771 -0.000000000041 -557.598969964763 0.000000000008 -557.598969965 18 5.556940360138e+02 -2.837896295267e+03 9.560721122189e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181852. IVT= 91912 IEndB= 91912 NGot= 4160749568 MDV= 4089429577 LenX= 4089429577 LenY= 4089405420 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.20563254e-01 -4.64334316e-02 -1.05043238e+00 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 8 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 0.004804653 -0.018894847 -0.020808931 -0.005609593 0.024080618 0.035692414 -0.000455515 -0.004330725 0.006444501 -0.028939104 0.009969192 0.012204421 0.007858578 0.013779888 0.001343179 0.000047928 0.004135606 -0.004440503 0.007614278 -0.004518989 0.006095079 -0.004812721 0.001151974 -0.003929409 -0.000749619 0.005333393 0.015762830 0.000351525 -0.004634311 0.009669044 0.028848414 -0.016589679 -0.022573448 0.010708451 0.000705024 0.003947424 -0.005746166 0.000812101 0.004983398 0.002621599 -0.004805995 -0.006771209 0.004120932 -0.000391468 0.005361705 -0.006146876 -0.001372336 -0.005475469 0.002189217 0.006113477 -0.000734849 -0.000705306 0.005063654 -0.013573273 0.000763106 -0.004211032 0.002936910 0.002049982 -0.002459285 0.005855816 -0.005710385 0.003890223 0.000689684 -0.005665406 -0.004515645 0.003444077 -0.003736556 0.003249178 -0.014794568 0.004310908 -0.004456178 0.000262154 -0.005996894 -0.002545960 -0.013443935 -0.004972647 0.002968723 0.002632238 -0.001646014 -0.002009589 -0.007395464 0.000424719 -0.006825760 -0.005495723 0.004178512 0.001308748 0.002111908 0.035692414 0.009484031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -557.617868903979 -557.617917114609 -0.000048210630 -557.617917347367 -0.000000232758 -557.617917386172 -0.000000038805 -557.617917468412 -0.000000082240 -557.617917482512 -0.000000014100 -557.617917482884 -0.000000000372 -557.617917482895 -0.000000000011 -557.617917483 8 5.548510619076e+02 -2.807969960649e+03 9.417835961015e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181852. IVT= 91912 IEndB= 91912 NGot= 4160749568 MDV= 4089429577 LenX= 4089429577 LenY= 4089405420 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.795177 -18.752839 -13.988948 -10.023707 -9.949045 -9.918893 -9.917040 -9.910724 -9.903972 -9.894475 -9.892186 -9.891189 -0.996649 -0.920870 -0.837285 -0.728897 -0.702880 -0.671668 -0.641373 -0.599246 -0.584208 -0.519927 -0.509592 -0.484264 -0.437666 -0.434468 -0.423331 -0.408552 -0.402937 -0.396155 -0.390029 -0.374333 -0.358186 -0.356537 -0.351586 -0.346272 -0.333731 -0.320784 -0.315158 -0.306705 -0.291717 -0.285669 -0.278570 -0.269124 -0.245000 -0.219905 -0.162019 -0.038324 0.044439 0.079779 0.085908 0.101847 0.104732 0.106112 0.117130 0.120998 0.129081 0.133272 0.138289 0.144290 0.157210 0.161053 0.164503 0.167654 0.175529 0.179032 0.187274 0.193425 0.194289 0.208411 0.217500 0.221973 0.232386 0.240983 0.246269 0.254164 0.264423 0.267784 0.270383 0.280231 0.295435 0.302558 0.311051 0.334575 0.343867 0.349098 0.355714 0.366388 0.379625 0.383174 0.389944 0.410755 0.417182 0.436537 0.450303 0.463267 0.481114 0.483552 0.504351 0.526831 0.535420 0.575725 0.582850 0.623044 0.648838 0.668344 0.704228 0.753938 0.791532 0.807071 0.837550 0.864401 0.871267 0.881181 0.892324 0.899997 0.919845 0.952621 0.977033 0.993948 1.017375 1.034482 1.043717 1.050483 1.077916 1.098610 1.104297 1.136807 1.138705 1.143494 1.152473 1.166400 1.199181 1.231669 1.260016 1.287925 1.317850 1.410367 1.504142 1.571599 1.654550 1.755909 22.374969 22.463320 22.549359 22.577410 22.611672 22.614876 22.637611 22.677953 22.698201 31.535888 41.530603 41.535336 29.115766 29.117214 22.049652 15.958312 15.958979 15.957177 15.958734 15.957587 15.954898 15.958460 15.957704 15.957094 2.481938 2.801560 1.732867 1.454241 1.472993 1.502936 1.451623 1.482000 1.549817 1.682859 1.302226 1.456798 1.231754 1.258423 1.355459 1.258051 1.224566 1.232473 1.668204 1.126508 1.226054 1.143215 1.203508 1.396349 1.319330 1.389575 1.319268 1.533969 1.739529 1.496194 1.354079 1.325275 2.242294 2.429707 1.678310 2.267766 1.998619 1.095810 1.236453 1.091817 1.214173 1.469620 1.154370 1.298711 1.336003 1.202639 1.105888 1.118825 1.287390 1.287796 1.245549 1.532421 1.383734 1.280887 1.451641 1.472571 1.293555 1.356217 1.534496 1.552220 1.399699 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13242 0.85926 0.94990 0.91011 0.98466 1.22665 1.19871 0.17556 0.45225 0.39842 1.13254 0.85916 0.97580 0.85856 1.30075 1.03430 1.04102 0.44239 0.33727 0.26976 1.15939 0.83092 0.83182 0.73232 0.94090 0.89784 1.17275 0.10652 0.02965 0.36289 1.17452 0.81393 0.75098 0.55919 0.70990 0.86664 0.94743 -0.03892 0.03132 0.13305 1.17428 0.81421 0.72555 0.61944 0.88515 0.85867 0.92314 0.13304 0.11045 0.18876 1.17430 0.81424 0.72301 0.62987 0.85751 0.90758 0.88652 0.08280 0.17697 0.15021 1.17433 0.81413 0.73007 0.66905 0.83311 0.93149 0.87208 0.07429 0.18881 0.17373 1.17430 0.81421 0.72401 0.63141 0.89317 0.87307 0.89200 0.12874 0.09868 0.15603 1.17437 0.81421 0.73362 0.61632 0.86448 0.82503 0.92893 0.15210 0.04341 0.20276 1.17430 0.81431 0.73516 0.68750 0.90304 0.83510 0.93547 0.19271 0.12786 0.22147 1.17469 0.81405 0.81310 0.22322 0.84357 0.77261 0.80712 0.05821 0.11947 0.09010 1.17417 0.81432 0.72667 0.71590 0.88793 0.92215 0.93362 0.17123 0.20153 0.21092 0.51055 0.23042 0.51141 0.27938 0.51351 0.24588 0.51437 0.29246 0.51461 0.27634 0.51155 0.29372 0.51250 0.26105 0.51144 0.27514 0.51371 0.29224 0.51691 0.27513 0.51037 0.32250 0.51384 0.25943 0.50945 0.30081 0.51331 0.26110 0.50352 0.25131 0.50373 0.25092 0.50567 0.25002 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 O 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 -0.287952 -0.251563 -0.065019 0.051959 -0.432690 -0.403010 -0.461103 -0.385614 -0.355224 -0.626924 0.283869 -0.758434 0.259035 0.209202 0.240605 0.193166 0.209054 0.194733 0.226456 0.213421 0.194048 0.207957 0.167135 0.226737 0.189737 0.225592 0.245167 0.245347 0.244314 0.00000 -5.83979156e-01 -2.58294148e-01 -8.61121105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4843 -0.6565 -2.1888 2.7249 -68.0182 -70.1375 -78.2323 -3.9366 -5.4461 -1.2286 4.1111 1.9919 -6.1030 -3.9366 -5.4461 -1.2286 28.4175 -13.4763 13.4578 3.4803 -21.0637 -9.7811 -2.8992 -2.3406 6.9686 -5.0070 -2285.3482 -816.4277 -271.1779 4.2848 -60.0759 50.1771 3.0655 6.2748 -0.8362 -532.3031 -470.8739 -192.5970 -11.9881 1.4834 16.1477 0 -557.6179175 8.546E-9 4.206E-5 3.0565179,1.4808975,-4.5374154,-2.9267378,-4.0490062,-0.9134211 C01 [X(C9H17N1O2)] -0.5839792 -0.2582941 -0.8611211 @ -0.000208178 0.000076584 0.000035189 -0.000003331 0.000030031 -0.000006322 0.000034317 -0.000006187 0.000018696 0.000191231 -0.000094187 -0.000079315 -0.000060309 0.000109092 0.000015422 0.000003379 -0.000015944 -0.000013997 0.000011843 0.000028123 -0.000001635 0.000012123 0.000007300 -0.000017697 -0.000020636 0.000025140 0.000054879 -0.000010625 -0.000050566 -0.000001914 0.000086012 -0.000064425 0.000040554 0.000017095 0.000008628 -0.000016427 -0.000014100 -0.000007881 0.000019922 -0.000004783 -0.000035411 -0.000005284 -0.000026317 -0.000043719 -0.000027672 0.000001737 0.000010463 0.000020367 0.000004455 -0.000009610 0.000038787 -0.000013816 0.000002862 -0.000004870 0.000003878 -0.000003598 0.000010420 -0.000004246 -0.000001518 -0.000004219 -0.000008871 -0.000000515 0.000000315 0.000014672 -0.000011089 -0.000014913 0.000000636 0.000003059 -0.000013749 0.000004780 0.000003716 -0.000012478 0.000006669 0.000005145 0.000002611 0.000015789 0.000011158 -0.000016394 -0.000006842 0.000004357 0.000006133 -0.000014920 0.000021559 -0.000019688 -0.000011639 -0.000002565 -0.000006721 154.10179999999997 AuxInfo=1/0/N:12,10,6,8,5,9,7,11,4,3,2,1/CRV:8.3,11.1/rA:29OO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s6;s3s8;s3;s1s2;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000040522 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,6,8,5,9,7,11,4,3,2,1/CRV:8.3,11.1/rA:29OO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s6;s3s8;s3;s1s2;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18592.inp" -scrdir="/scratch/" chk=000040522-Freq.chk nprocshared=8 mem=31GB #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 000040522 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 16 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 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 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 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| 0.000247 0.000074 0.172662 0.032115 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.006561e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 753.7174153241 154 356 154 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 29 29 29 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,6,8,5,9,7,11,4,3,2,1/CRV:8.3,11.1/rA:29OO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s6;s3s8;s3;s1s2;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336605 0.000000 3.695397 4.962993 0.000000 1.509084 2.788745 2.496637 0.000000 2.471766 3.273742 3.392625 1.542933 0.000000 3.856959 4.663790 3.247172 2.599350 1.552519 0.000000 2.430707 4.191321 1.483860 1.541253 2.619400 3.021106 0.000000 4.474261 5.082975 2.558450 2.982259 2.624764 1.550992 3.073140 0.000000 4.595737 5.665211 1.482621 3.173474 3.415448 2.600239 2.500213 1.546336 0.000000 4.704459 6.136118 1.478553 3.778247 4.796008 4.611063 2.459601 3.853577 2.443690 0.000000 1.397840 1.252523 4.749751 2.477238 3.178019 4.679066 3.683945 5.264065 5.615012 5.799696 0.000000 2.390897 2.470617 5.963719 3.800243 4.466335 5.996677 4.760046 6.695726 6.940531 6.834903 1.515164 0.000000 2.120220 2.465813 2.546740 1.104736 2.193287 3.058598 2.157486 2.992982 3.259455 3.828284 2.583592 4.031717 0.000000 2.516039 3.676970 4.089996 2.161769 1.107680 2.181410 3.029584 3.524322 4.169088 5.367712 3.293129 4.294889 3.056580 0.000000 2.841859 2.769835 4.161528 2.156434 1.105456 2.194802 3.518430 3.095826 4.155008 5.610397 3.044169 4.380722 2.380373 1.780135 0.000000 4.190684 5.430971 3.372946 3.071651 2.191907 1.109071 3.047371 2.166911 2.680420 4.530262 5.223370 6.401992 3.762598 2.372576 3.067821 0.000000 4.632034 5.092297 4.301640 3.496236 2.164583 1.106911 4.109771 2.185051 3.500264 5.667760 5.258991 6.559716 3.856128 2.626952 2.367677 1.769644 0.000000 2.902020 4.900978 2.175858 2.201422 2.739808 2.923575 1.118853 3.308049 2.735711 2.926811 4.267106 5.201760 3.077233 2.814655 3.803326 2.554781 3.979135 0.000000 2.403035 4.302011 2.103525 2.142703 3.477054 4.096779 1.104553 4.124989 3.412767 2.527553 3.610499 4.436564 2.612488 3.751893 4.281234 4.098834 5.169085 1.788675 0.000000 4.377578 4.512345 2.778011 2.921616 2.771322 2.205047 3.342655 1.107064 2.182948 4.116386 4.917401 6.414132 2.539392 3.836034 2.908869 3.085285 2.681751 3.877713 4.271323 0.000000 5.551772 6.049911 3.455793 4.073821 3.520403 2.172419 4.110677 1.107971 2.144443 4.571070 6.306951 7.746338 4.060250 4.335576 3.880243 2.614351 2.358829 4.216816 5.166725 1.776464 0.000000 5.520341 6.390542 2.090992 4.096925 4.406909 3.527823 3.417412 2.172037 1.107484 2.585602 6.453339 7.807367 3.960280 5.232360 5.023874 3.671357 4.284926 3.754317 4.183737 2.546407 2.382491 0.000000 5.030897 6.396795 2.159345 3.722110 3.769716 2.775757 2.831879 2.173461 1.124272 2.757910 6.193688 7.421217 4.078857 4.280497 4.658741 2.394592 3.631281 2.612028 3.732076 3.095963 2.501468 1.790838 0.000000 4.547134 5.980711 2.124454 3.925686 5.189665 5.303725 2.679805 4.666940 3.399673 1.104300 5.556779 6.433466 3.916038 5.708017 5.949376 5.283463 6.386354 3.298800 2.278933 4.771767 5.491627 3.582197 3.781849 0.000000 5.161284 6.865381 2.183951 4.311399 5.164283 4.852964 2.824791 4.278268 2.796669 1.119713 6.393773 7.334144 4.598880 5.561213 6.104686 4.510347 5.902633 2.862977 2.903783 4.779607 4.895128 3.027636 2.641508 1.799933 0.000000 5.606253 6.776536 2.120495 4.560778 5.497004 5.129793 3.408667 4.078726 2.657650 1.105067 6.597722 7.709865 4.412173 6.188940 6.219321 5.131789 6.107699 3.915391 3.555148 4.248390 4.610881 2.312598 3.079578 1.786508 1.796595 0.000000 2.671280 3.170284 6.352550 4.103760 4.498818 6.017513 5.014184 6.934838 7.223319 7.248701 2.159367 1.103984 4.575278 4.059413 4.486224 6.294909 6.514322 5.225433 4.770848 6.798522 7.949662 8.178023 7.560572 6.928277 7.608185 8.194199 0.000000 2.642595 3.189890 5.913419 4.079379 5.021161 6.480704 4.725819 7.052162 7.059668 6.565861 2.161008 1.103618 4.307868 4.876559 5.110810 6.792933 7.176364 5.197184 4.158293 6.804755 8.141284 7.884480 7.518487 6.013004 7.038471 7.461847 1.777910 0.000000 3.334603 2.624802 6.803405 4.616623 5.197001 6.737515 5.698958 7.395675 7.752931 7.707971 2.151002 1.099447 4.663464 5.097324 4.905002 7.250670 7.202149 6.213308 5.399487 6.990293 8.418449 8.569074 8.314556 7.282280 8.286762 8.517519 1.801479 1.802925 0.000000 C9H17NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,6,8,5,9,7,11,4,3,2,1/CRV:8.3,11.1/rA:29OO1NCCCCCCCC3CHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s3s4;s6;s3s8;s3;s1s2;s11;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5064749 0.5275735 0.4373247 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= 5671 NPrTT= 28269 LenC2= 5358 LenP2D= 18234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.97D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -557.326711143189 -557.420458339519 -0.093747196330 -557.463285602577 -0.042827263058 -557.082473370784 0.380812231792 -557.586258390149 -0.503785019364 -557.615516066910 -0.029257676762 -557.617467923181 -0.001951856270 -557.617527436887 -0.000059513707 -557.617535386616 -0.000007949729 -557.617841497132 -0.000306110516 -557.617842099616 -0.000000602484 -557.617842046874 0.000000052742 -557.617842132290 -0.000000085416 -557.617842144165 -0.000000011875 -557.617842145364 -0.000000001198 -557.617842145404 -0.000000000040 -557.617842145413 -0.000000000009 -557.617842145 17 5.548514687542e+02 -2.807970510260e+03 9.417837840362e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182112. IVT= 92172 IEndB= 92172 NGot= 4160749568 MDV= 4089429317 LenX= 4089429317 LenY= 4089405160 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 4160749120 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098409. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.59D-15 1.11D-09 XBig12= 1.07D+02 3.62D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.59D-15 1.11D-09 XBig12= 2.18D+01 1.37D+00. 87 vectors produced by pass 2 Test12= 5.59D-15 1.11D-09 XBig12= 2.95D-02 2.30D-02. 87 vectors produced by pass 3 Test12= 5.59D-15 1.11D-09 XBig12= 1.00D-05 5.28D-04. 42 vectors produced by pass 4 Test12= 5.59D-15 1.11D-09 XBig12= 6.20D-10 2.97D-06. 3 vectors produced by pass 5 Test12= 5.59D-15 1.11D-09 XBig12= 3.13D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 393 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.298 -1.158 105.106 -0.612 3.376 91.345 177.936 -0.331 160.890 5.758 17.520 174.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT862S Sun May 7 03:33:10 2017 -18.79518 -18.75284 -13.98893 -10.02371 -9.94904 -9.91888 -9.91703 -9.91071 -9.90397 -9.89447 -9.89219 -9.89119 -0.99665 -0.92087 -0.83727 -0.72890 -0.70288 -0.67167 -0.64137 -0.59924 -0.58421 -0.51993 -0.50959 -0.48426 -0.43766 -0.43446 -0.42333 -0.40855 -0.40293 -0.39615 -0.39003 -0.37434 -0.35819 -0.35653 -0.35158 -0.34627 -0.33373 -0.32078 -0.31516 -0.30671 -0.29172 -0.28567 -0.27857 -0.26913 -0.24500 -0.21990 -0.16201 -0.03833 0.04446 0.07979 0.08591 0.10185 0.10473 0.10612 0.11713 0.12100 0.12909 0.13328 0.13830 0.14430 0.15721 0.16105 0.16451 0.16766 0.17553 0.17903 0.18729 0.19343 0.19429 0.20841 0.21750 0.22197 0.23239 0.24099 0.24628 0.25417 0.26443 0.26779 0.27038 0.28023 0.29544 0.30255 0.31105 0.33458 0.34387 0.34911 0.35572 0.36639 0.37965 0.38319 0.38997 0.41075 0.41719 0.43654 0.45030 0.46328 0.48112 0.48355 0.50435 0.52685 0.53542 0.57573 0.58287 0.62305 0.64884 0.66836 0.70423 0.75396 0.79159 0.80710 0.83755 0.86440 0.87127 0.88119 0.89234 0.90000 0.91986 0.95262 0.97703 0.99396 1.01737 1.03449 1.04373 1.05048 1.07792 1.09861 1.10430 1.13682 1.13871 1.14351 1.15248 1.16642 1.19919 1.23167 1.26001 1.28792 1.31785 1.41037 1.50415 1.57160 1.65455 1.75590 22.37497 22.46333 22.54937 22.57742 22.61167 22.61488 22.63762 22.67796 22.69821 31.53591 41.53060 41.53533 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 O 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 -0.287983 -0.251569 -0.064920 0.052107 -0.432824 -0.402766 -0.460906 -0.385847 -0.355216 -0.626931 0.283863 -0.758426 0.258977 0.209194 0.240612 0.193094 0.209027 0.194663 0.226405 0.213472 0.194063 0.207955 0.167098 0.226717 0.189721 0.225598 0.245164 0.245349 0.244311 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.287983 -0.251569 -0.064920 0.311084 0.016982 -0.000644 -0.039838 0.021688 0.019836 0.015105 0.283863 -0.023603 0.00000 -5.53506479e-01 -2.93843477e-01 -8.69816552e-01 1.30298439e+02 -1.15802975e+00 1.05105904e+02 -6.12193532e-01 3.37574931e+00 9.13450439e+01 -38.2193 -13.7014 -10.6673 -0.0009 -0.0009 -0.0005 16.0745 45.1303 56.5470 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 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 -38.0742 45.0460 56.4529 86.3758 118.6400 134.4877 197.1724 219.7110 246.8398 264.9823 309.3343 335.6979 368.3108 379.1894 416.9832 455.0651 497.4122 517.7427 567.9817 634.8359 732.2141 770.5560 839.6748 842.5201 886.8715 916.7642 934.0826 959.8520 976.2888 997.3584 1027.2999 1040.1623 1047.0992 1093.2251 1105.3810 1108.9420 1126.6419 1166.5303 1185.0954 1200.4413 1211.8245 1222.1669 1238.4159 1282.1013 1290.4057 1304.7174 1327.8105 1341.7428 1346.4935 1358.3470 1371.7022 1376.4097 1382.3781 1432.5352 1453.3181 1455.1562 1459.5059 1461.2880 1463.9590 1469.3740 1475.8618 1484.3999 1484.8343 1645.6181 2812.3413 2855.2752 2872.6695 2970.2251 2983.0738 2992.5771 3007.0768 3010.7006 3018.6371 3027.8675 3041.5276 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