Gaussian 09 GINC-KIMIK2024 CBGUSER 000031201 EM64L-G09RevD.01 1-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 194.12259999999992 0 1 AuxInfo=1/0/N:8,9,14,15,12,7,6,11,10,13,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,10.3,13.1,14.1/rA:32OO1O1NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s2s7;s10s11;s1s3s4;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10493.inp" -scrdir="/scratch/" chk=000031201.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000031201 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 14 14 14 15 15 15 10 13 11 13 13 14 15 6 7 8 9 10 16 17 11 18 19 20 21 22 23 24 25 12 12 26 27 28 29 30 31 32 1.3823 1.3781 1.2299 1.2308 1.401 1.4597 1.4563 1.5457 1.5392 1.5438 1.5393 1.5037 1.0981 1.0976 1.5154 1.0968 1.0971 1.096 1.096 1.0946 1.0957 1.0958 1.0958 1.3374 1.4824 1.084 1.0936 1.0937 1.0928 1.0914 1.0943 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 13 13 14 6 6 6 7 7 8 5 5 5 10 10 16 5 5 5 11 11 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 6 2 2 7 10 10 11 1 1 3 4 4 4 27 27 28 4 4 4 30 30 31 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 15 7 8 9 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 12 12 7 12 12 11 26 26 3 4 4 27 28 29 28 29 29 30 31 32 31 32 32 115.1176 122.0084 122.0145 115.9771 109.6706 110.5626 109.136 110.218 109.2202 107.9965 113.4212 110.1498 109.388 107.4847 109.7739 106.3725 112.7639 110.0816 110.8411 108.1971 107.0326 107.7361 110.9524 110.9441 112.3971 107.5254 107.3799 107.4175 111.2705 111.1359 111.166 107.6683 107.6073 107.8193 116.2649 119.7584 123.9754 121.5571 119.6343 118.7331 120.0902 122.0291 117.868 123.8203 112.4089 123.7695 108.8153 108.8073 111.1208 109.7682 109.1566 109.1585 113.4786 108.5 108.4868 108.5276 108.5794 109.2034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 10 10 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 16 16 17 17 5 5 18 18 19 19 1 1 6 6 2 2 7 7 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 12 3 4 1 3 1 3 27 28 29 27 28 29 30 31 32 30 31 32 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 12 1 12 1 12 2 12 2 12 2 12 11 26 11 26 10 26 10 26 -89.6122 89.9993 -0.0016 -179.6091 179.5991 -0.0087 -0.3867 -179.9945 -120.2694 120.1595 -0.0535 59.7172 -59.8538 179.9331 -0.5068 -121.2146 120.2575 179.5066 58.7987 -59.7292 46.54 -73.9723 169.4481 -75.2012 164.2865 47.707 166.1496 45.6373 -70.9423 -51.4208 -172.3511 68.5556 70.5266 -50.4037 -169.497 -170.9787 68.0909 -51.0024 -178.7249 -59.2647 61.0263 59.857 179.3173 -60.3917 -59.385 60.0753 -179.6338 -60.1755 59.8033 179.9029 59.7124 179.6911 -60.2093 179.585 -60.4363 59.6634 158.662 -20.9312 -79.3295 101.0773 35.9668 -143.6264 -152.1736 30.9992 -30.1745 152.9983 85.6801 -91.1471 178.4104 -0.2635 -2.0098 179.3163 179.9125 -1.3592 -3.1979 175.5304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 176 192 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7109 LenP2D= 23633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.09D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00247 0.00285 0.00459 0.00551 0.00687 0.00906 0.01117 0.01335 0.01657 0.01820 0.02048 0.02326 0.02880 0.03762 0.03953 0.04642 0.04762 0.05127 0.05355 0.05396 0.05491 0.05521 0.05583 0.06771 0.07271 0.07477 0.07519 0.07569 0.08000 0.08994 0.09395 0.09650 0.11165 0.13419 0.15360 0.15600 0.15871 0.15958 0.15997 0.16000 0.16002 0.16003 0.16014 0.16015 0.16072 0.16157 0.16298 0.16475 0.20004 0.21393 0.23623 0.23788 0.24834 0.24979 0.25207 0.25974 0.27285 0.27564 0.28248 0.28551 0.30090 0.30812 0.31780 0.33222 0.33922 0.34007 0.34049 0.34104 0.34138 0.34149 0.34156 0.34165 0.34224 0.34301 0.34325 0.34351 0.34391 0.34507 0.34688 0.35334 0.36584 0.37422 0.37959 0.44773 0.46398 0.52831 0.56418 0.86635 0.91039 RFO step: Lambda=-4.78457729D-08. 1 2 3 0.00150497 0.00000188 0.00000000 0.00000162 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 2.68168 2.71585 2.39949 2.37506 2.59838 2.78378 2.78231 2.94842 2.94006 2.93362 2.92665 2.85704 2.10051 2.08495 2.89572 2.08821 2.10050 2.08950 2.08852 2.08624 2.09160 2.09082 2.08955 2.58314 2.78708 2.06803 2.09106 2.09088 2.07818 2.07284 2.09184 2.09190 2.11467 2.06619 2.17775 2.03901 1.90374 1.92148 1.89845 1.92347 1.91190 1.90460 1.95849 1.91265 1.91620 1.88530 1.91791 1.87100 1.99007 1.94048 1.90747 1.88763 1.86869 1.86406 1.92421 1.93036 1.95533 1.88870 1.88444 1.87865 1.94538 1.93505 1.93191 1.88565 1.88355 1.87999 2.07800 2.03010 2.16891 2.12495 2.11832 2.03945 2.11390 2.11243 2.05685 2.15474 1.92054 2.20742 1.92511 1.92592 1.90347 1.89632 1.90612 1.90672 1.92143 1.92115 1.92157 1.90539 1.90248 1.89139 -0.82490 2.43076 -0.20125 2.97212 3.08526 -0.02337 -0.03183 -3.14046 -2.08393 2.10386 0.00935 1.03511 -1.06028 3.12839 -0.01193 -2.11320 2.08597 -3.12937 1.05255 -1.03147 0.82680 -1.26756 2.96502 -1.28578 2.90305 0.85244 2.91129 0.81693 -1.23368 -0.92515 -3.06463 1.16516 1.18622 -0.95327 -3.00666 -3.00127 1.14243 -0.91097 -3.14068 -1.05251 1.04343 1.04178 3.12995 -1.05729 -1.05831 1.02986 3.12580 -1.06220 1.03914 3.12443 1.01719 3.11853 -1.07937 3.12437 -1.05747 1.02782 2.86616 -0.39920 -1.30683 1.71099 0.72892 -2.53645 -2.61441 0.55947 -0.44627 2.72761 1.55676 -1.55255 3.02020 -0.11754 -0.00071 -3.13845 3.09742 -0.04791 -0.07633 3.06153 0.00003 0.00002 -0.00007 -0.00010 0.00001 -0.00001 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 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 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 -0.00001 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 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00015 0.00010 0.00002 -0.00002 0.00005 0.00004 0.00005 0.00002 -0.00007 0.00002 -0.00002 -0.00004 -0.00003 -0.00005 -0.00008 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00004 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 0.00005 0.00002 -0.00008 0.00002 -0.00004 0.00000 0.00003 0.00005 -0.00005 -0.00004 -0.00005 0.00001 -0.00005 0.00003 0.00010 0.00010 0.00002 0.00004 -0.00007 -0.00004 -0.00006 0.00005 -0.00004 0.00002 -0.00001 -0.00004 0.00001 0.00005 0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00009 -0.00015 0.00006 -0.00009 0.00000 0.00008 -0.00009 -0.00002 0.00011 0.00017 -0.00002 -0.00015 -0.00004 -0.00005 -0.00003 0.00008 0.00000 0.00006 0.00008 -0.00008 0.00005 -0.00006 0.00000 0.00001 0.00024 0.00021 0.00087 0.00082 0.00007 0.00001 0.00052 0.00045 0.00054 0.00050 0.00048 0.00013 0.00010 0.00008 -0.00138 -0.00131 -0.00130 -0.00095 -0.00088 -0.00086 0.00003 0.00015 0.00005 0.00001 0.00013 0.00003 0.00010 0.00021 0.00012 0.00023 0.00023 0.00027 0.00021 0.00021 0.00025 0.00019 0.00020 0.00023 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00010 -0.00010 -0.00010 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00002 0.00006 0.00006 0.00005 -0.00024 -0.00023 -0.00036 -0.00035 -0.00025 -0.00024 -0.00056 -0.00035 -0.00052 -0.00030 -0.00064 -0.00043 0.00015 0.00023 0.00012 0.00020 0.00042 0.00034 0.00020 0.00012 0.00002 -0.00007 -0.00004 -0.00005 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00005 0.00005 -0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00006 -0.00003 0.00002 -0.00004 0.00006 -0.00003 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00008 -0.00006 -0.00005 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00004 -0.00013 0.00009 0.00006 -0.00007 0.00005 0.00000 -0.00004 0.00000 -0.00004 -0.00008 0.00010 0.00004 -0.00003 0.00001 0.00008 0.00030 0.00022 -0.00002 -0.00021 -0.00045 0.00038 0.00013 0.00076 0.00076 0.00078 0.00022 0.00022 0.00024 -0.00205 -0.00202 -0.00205 -0.00148 -0.00145 -0.00148 0.00017 0.00020 0.00024 0.00019 0.00021 0.00026 0.00021 0.00023 0.00027 0.00011 0.00017 0.00016 0.00010 0.00016 0.00015 0.00009 0.00015 0.00014 0.00055 0.00056 0.00058 0.00055 0.00055 0.00058 0.00054 0.00054 0.00057 0.00002 0.00002 0.00004 0.00006 0.00006 0.00007 0.00004 0.00004 0.00006 -0.00007 -0.00031 -0.00012 -0.00036 -0.00011 -0.00035 -0.00023 -0.00027 -0.00030 -0.00034 -0.00031 -0.00035 -0.00005 -0.00004 0.00018 0.00019 0.00009 0.00008 0.00013 0.00012 0.00018 0.00002 -0.00002 -0.00007 0.00006 0.00002 0.00002 0.00003 -0.00009 0.00001 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00010 -0.00001 -0.00011 0.00004 -0.00005 0.00000 0.00001 0.00006 -0.00005 -0.00008 -0.00008 0.00003 -0.00003 0.00009 0.00007 0.00012 -0.00002 0.00010 -0.00010 -0.00004 -0.00006 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00000 0.00017 -0.00021 0.00001 -0.00008 -0.00001 0.00009 -0.00005 -0.00004 0.00008 0.00021 -0.00015 -0.00005 0.00002 -0.00012 0.00002 0.00008 -0.00004 0.00005 0.00004 -0.00016 0.00015 -0.00002 -0.00003 0.00002 0.00032 0.00052 0.00110 0.00080 -0.00013 -0.00045 0.00089 0.00058 0.00129 0.00127 0.00126 0.00035 0.00032 0.00032 -0.00344 -0.00333 -0.00335 -0.00242 -0.00232 -0.00234 0.00020 0.00034 0.00029 0.00020 0.00034 0.00029 0.00030 0.00044 0.00039 0.00034 0.00041 0.00043 0.00030 0.00037 0.00039 0.00028 0.00035 0.00037 0.00051 0.00052 0.00054 0.00049 0.00049 0.00052 0.00044 0.00044 0.00047 -0.00001 -0.00001 0.00001 0.00008 0.00008 0.00009 0.00009 0.00009 0.00011 -0.00031 -0.00054 -0.00048 -0.00071 -0.00036 -0.00059 -0.00080 -0.00062 -0.00082 -0.00064 -0.00096 -0.00078 0.00010 0.00019 0.00030 0.00039 0.00051 0.00041 0.00033 0.00024 2.68186 2.71587 2.39948 2.37499 2.59844 2.78380 2.78234 2.94845 2.93997 2.93363 2.92663 2.85699 2.10049 2.08490 2.89570 2.08820 2.10048 2.08950 2.08851 2.08624 2.09160 2.09081 2.08955 2.58317 2.78709 2.06800 2.09106 2.09083 2.07817 2.07283 2.09181 2.09191 2.11470 2.06629 2.17774 2.03890 1.90378 1.92143 1.89844 1.92347 1.91197 1.90455 1.95841 1.91257 1.91623 1.88527 1.91800 1.87107 1.99018 1.94046 1.90756 1.88753 1.86865 1.86400 1.92423 1.93035 1.95534 1.88870 1.88441 1.87867 1.94542 1.93506 1.93192 1.88562 1.88350 1.87999 2.07817 2.02990 2.16892 2.12487 2.11831 2.03953 2.11385 2.11240 2.05693 2.15495 1.92040 2.20736 1.92512 1.92580 1.90349 1.89640 1.90607 1.90677 1.92147 1.92100 1.92172 1.90537 1.90245 1.89141 -0.82458 2.43128 -0.20015 2.97292 3.08513 -0.02381 -0.03094 -3.13988 -2.08264 2.10513 0.01061 1.03546 -1.05996 3.12871 -0.01537 -2.11653 2.08262 -3.13180 1.05023 -1.03381 0.82700 -1.26721 2.96530 -1.28558 2.90339 0.85273 2.91159 0.81738 -1.23329 -0.92481 -3.06423 1.16559 1.18652 -0.95290 -3.00627 -3.00099 1.14278 -0.91060 -3.14017 -1.05200 1.04396 1.04227 3.13045 -1.05678 -1.05787 1.03030 3.12626 -1.06221 1.03913 3.12443 1.01727 3.11861 -1.07927 3.12447 -1.05738 1.02793 2.86585 -0.39975 -1.30731 1.71028 0.72855 -2.53704 -2.61520 0.55885 -0.44709 2.72696 1.55580 -1.55333 3.02029 -0.11735 -0.00041 -3.13805 3.09793 -0.04749 -0.07600 3.06177 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000012 0.006515 0.001505 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.356796e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 12 14 14 14 15 15 15 10 13 11 13 13 14 15 6 7 8 9 10 16 17 11 18 19 20 21 22 23 24 25 12 12 26 27 28 29 30 31 32 1.4191 1.4372 1.2698 1.2568 1.375 1.4731 1.4723 1.5602 1.5558 1.5524 1.5487 1.5119 1.1115 1.1033 1.5323 1.105 1.1115 1.1057 1.1052 1.104 1.1068 1.1064 1.1057 1.3669 1.4749 1.0944 1.1065 1.1064 1.0997 1.0969 1.107 1.107 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 13 13 14 6 6 6 7 7 8 5 5 5 10 10 16 5 5 5 11 11 18 5 5 5 20 20 21 5 5 5 23 23 24 1 1 6 2 2 7 10 10 11 1 1 3 4 4 4 27 27 28 4 4 4 30 30 31 1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 13 14 15 15 7 8 9 8 9 9 10 16 17 16 17 17 11 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 6 12 12 7 12 12 11 26 26 3 4 4 27 28 29 28 29 29 30 31 32 31 32 32 121.1618 118.3837 124.7758 116.8266 109.0762 110.0928 108.773 110.2066 109.5438 109.1256 112.213 109.5866 109.79 108.0196 109.8883 107.2006 114.0224 111.1815 109.2899 108.1533 107.0683 106.8026 110.249 110.6013 112.0324 108.2146 107.9706 107.6386 111.4619 110.87 110.69 108.0397 107.9192 107.7153 119.0607 116.3164 124.2692 121.7509 121.3709 116.8516 121.1174 121.0336 117.8486 123.4572 110.039 126.4756 110.3004 110.3471 109.0609 108.6512 109.2126 109.2469 110.0899 110.0741 110.0976 109.171 109.0038 108.3689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 10 10 14 14 15 15 13 13 13 15 15 15 13 13 13 14 14 14 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 16 16 17 17 5 5 18 18 19 19 1 1 6 6 2 2 7 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 6 12 3 4 1 3 1 3 27 28 29 27 28 29 30 31 32 30 31 32 10 16 17 10 16 17 10 16 17 11 18 19 11 18 19 11 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 12 1 12 1 12 2 12 2 12 2 12 11 26 11 26 10 26 10 -47.2632 139.2724 -11.5306 170.2897 176.7726 -1.3388 -1.8237 -179.9351 -119.4006 120.5425 0.5356 59.3075 -60.7495 179.2437 -0.6837 -121.0772 119.5175 -179.2998 60.3066 -59.0987 47.3719 -72.6258 169.8829 -73.6698 166.3325 48.8411 166.8045 46.8068 -70.6846 -53.0069 -175.5905 66.7585 67.9654 -54.6182 -172.2692 -171.9602 65.4563 -52.1947 -179.9478 -60.3046 59.7839 59.6898 179.3331 -60.5784 -60.6368 59.0065 179.0949 -60.8598 59.5382 179.0165 58.2806 178.6785 -61.8431 179.0134 -60.5886 58.8898 164.219 -22.8725 -74.8757 98.0328 41.7638 -145.3278 -149.7945 32.0553 -25.5696 156.2803 89.1958 -88.9544 173.0447 -6.7344 -0.0407 -179.8198 177.4691 -2.745 -4.3732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:8,9,14,15,12,7,6,11,10,13,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,10.3,13.1,14.1/rA:32OO1O1NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s2s7;s10s11;s1s3s4;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.699621 0.000000 2.302634 5.208631 0.000000 2.309526 6.622018 2.322584 0.000000 3.778215 3.651231 4.099895 5.683202 0.000000 2.451772 4.151067 3.326611 4.412930 1.545700 0.000000 4.267158 2.399954 4.873857 6.387792 1.539187 2.521898 0.000000 4.247376 4.030842 3.674758 5.704661 1.543802 2.539441 2.528797 0.000000 4.962012 4.887021 5.357477 6.800838 1.539312 2.513683 2.509685 2.494237 0.000000 1.382273 3.546750 2.659775 3.567971 2.549087 1.503655 2.887362 3.191669 3.863525 0.000000 3.717111 1.229910 4.350802 5.763331 2.543699 2.921453 1.515359 3.126040 3.873742 2.444203 0.000000 2.352503 2.348064 3.260583 4.355207 2.917855 2.509393 2.579500 3.433819 4.371143 1.337355 1.482446 0.000000 1.378114 5.376018 1.230775 1.400964 4.354747 3.206757 5.045549 4.350918 5.567587 2.329608 4.464587 3.134841 0.000000 3.687709 7.682262 2.866834 1.459678 6.719920 5.581171 7.517138 6.462249 7.818754 4.826361 6.885342 5.532697 2.502237 0.000000 2.698641 7.183565 3.641604 1.456273 6.369939 4.936041 6.961242 6.690196 7.390907 4.080419 6.332837 4.882029 2.499315 2.472558 0.000000 2.851653 4.610467 4.232800 4.890490 2.182720 1.098061 2.881313 3.478902 2.641789 2.111604 3.418885 3.071549 3.864373 6.165835 5.114695 0.000000 2.591214 5.093574 3.002224 4.052369 2.172619 1.097590 3.466851 2.675980 2.834457 2.140647 3.879008 3.319352 2.962424 5.066700 4.693625 1.757811 0.000000 5.260667 2.560004 5.568726 7.287696 2.175134 3.476465 1.096751 2.693792 2.815129 3.881747 2.130071 3.434583 5.910744 8.328035 7.958659 3.887982 4.302106 0.000000 4.587886 2.861012 5.612619 6.838338 2.185006 2.842552 1.097088 3.483873 2.687677 3.281234 2.115148 3.056793 5.580240 8.079752 7.205169 2.771706 3.865831 1.771879 0.000000 5.296323 4.213978 4.656647 6.764192 2.189667 3.499635 2.781791 1.096001 2.734793 4.165416 3.540183 4.192559 5.404621 7.468839 7.771150 4.328122 3.703058 2.493506 3.738843 0.000000 4.409710 5.073652 3.564234 5.542120 2.189588 2.787637 3.489886 1.096034 2.740378 3.612094 4.106205 4.155754 4.300700 6.156108 6.589802 3.709432 2.472151 3.718701 4.335994 1.768042 0.000000 3.888717 3.616455 3.018854 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3.101603 3.538276 5.658838 5.031026 0.000000 2.708067 5.197718 2.296776 3.927604 2.194832 1.103310 3.494264 2.701412 2.852438 2.153597 3.945777 3.367408 2.690310 4.760325 4.888465 1.782733 0.000000 5.318715 2.588251 6.108259 7.492646 2.209986 3.513113 1.105032 2.766284 2.838844 3.901542 2.150423 3.439438 6.229342 8.657685 7.980371 3.892652 4.357666 0.000000 4.559115 2.940627 5.761453 6.725348 2.190579 2.823690 1.111535 3.507132 2.704172 3.255344 2.140900 3.030495 5.614041 7.987858 7.009175 2.720315 3.856988 1.779532 0.000000 5.376093 4.212741 5.122294 7.111354 2.195623 3.517049 2.791467 1.105717 2.773893 4.143096 3.539654 4.169206 5.736778 7.943769 8.018768 4.354555 3.738883 2.551430 3.768213 0.000000 4.526414 5.130119 3.645410 5.837272 2.199734 2.802206 3.516611 1.105199 2.765585 3.602012 4.146890 4.170472 4.489245 6.470929 6.941259 3.743377 2.497449 3.791174 4.357932 1.791100 0.000000 3.934375 3.649713 3.789609 5.641599 2.216889 2.819183 2.825026 1.103991 3.507609 2.875399 2.845234 2.908251 4.292767 6.519898 6.527200 3.878846 3.015125 3.114211 3.867950 1.787359 1.783168 0.000000 5.222973 5.202964 5.561892 6.885296 2.208607 2.791465 2.782813 3.506644 1.106827 4.116290 4.180201 4.640994 5.760221 7.853495 7.482217 2.459318 3.266778 3.198951 2.484671 3.791491 3.795316 4.384613 0.000000 5.213704 5.871746 4.768122 6.543724 2.200807 2.771373 3.509590 2.782204 1.106415 4.235559 4.768613 4.999786 5.339321 7.255356 7.457445 2.942242 2.652282 3.853682 3.733383 3.140586 2.561496 3.800411 1.791002 0.000000 5.982251 5.109900 5.973694 7.713209 2.198015 3.502703 2.799857 2.765185 1.105744 4.720150 4.270751 5.018036 6.432542 8.601228 8.487565 3.705952 3.844804 2.653212 3.050760 2.552088 3.099770 3.794176 1.789090 1.786438 0.000000 2.585161 2.650095 4.433194 4.652783 4.012635 3.539136 3.551807 4.343843 5.488152 2.146753 2.209244 1.094355 3.835421 6.004372 4.679488 4.048543 4.254585 4.328553 3.972563 5.053916 5.056526 3.641381 5.719140 6.072355 6.090714 0.000000 4.292019 8.800201 3.595893 2.127339 7.575351 6.225066 8.404148 7.555050 8.523378 5.580679 7.885753 6.476436 3.174347 1.106540 2.787319 6.578518 5.673366 9.358275 8.759921 8.625606 7.210199 7.090837 8.812290 8.216750 9.490002 6.341063 0.000000 4.328482 9.073660 3.595982 2.127851 7.311120 5.850348 8.259095 7.549365 7.989735 5.551503 8.011882 6.680308 3.181599 1.106444 2.798639 5.952649 5.218389 9.267648 8.444818 8.645199 7.129244 7.330730 8.124430 7.583319 9.030787 6.772951 1.797705 0.000000 3.907080 8.350324 2.349887 2.106554 6.452952 5.183085 7.527394 6.361065 7.220669 4.927042 7.297674 6.037588 2.491743 1.099724 3.430943 5.599671 4.405275 8.431982 7.930374 7.419545 5.836656 6.080845 7.589172 6.761112 8.167653 6.197700 1.798532 1.798836 0.000000 2.210398 6.294539 3.892067 2.116710 5.930648 4.514409 6.177988 6.537250 6.995021 3.486908 5.476417 4.078928 2.635273 3.437639 1.096902 4.499139 4.653794 7.241501 6.201095 7.573473 6.702260 6.113841 6.947487 7.138627 7.983814 3.843391 3.773752 3.787557 4.219942 0.000000 3.494425 7.967262 4.341715 2.124132 7.022843 5.486796 7.522702 7.634602 7.856884 4.816268 7.042996 5.674798 3.243483 2.791187 1.106954 5.332984 5.343189 8.611049 7.483509 8.720148 7.580518 7.339694 7.752501 7.788922 8.920966 5.574322 3.170137 2.625180 3.777879 1.796110 0.000000 3.456182 7.663356 4.335016 2.124452 7.297748 5.885620 7.685969 7.637631 8.397565 4.854970 6.906472 5.441680 3.235257 2.782640 1.106986 6.026243 5.785445 8.712082 7.843361 8.698140 7.651190 7.098504 8.470975 8.402840 9.383945 5.052432 2.603026 3.173621 3.765903 1.794271 1.795295 0.000000 1.0632116 0.3211228 0.2733092 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7750 NPrTT= 39147 LenC2= 7066 LenP2D= 23441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.15D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -708.458216792062 -708.309154106529 0.149062685534 -708.727384767751 -0.418230661222 -708.755755029100 -0.028370261349 -708.846222775547 -0.090467746447 -708.873280102440 -0.027057326893 -708.874904236884 -0.001624134444 -708.875065824275 -0.000161587391 -708.875076721594 -0.000010897319 -708.875059920073 0.000016801521 -708.875056342550 0.000003577522 -708.875060751224 -0.000004408674 -708.875060759320 -0.000000008096 -708.875060808224 -0.000000048904 -708.875060815033 -0.000000006809 -708.875060815192 -0.000000000158 -708.875060815209 -0.000000000018 -708.875060815226 -0.000000000017 -708.875060815 18 7.062740965510e+02 -3.744637358616e+03 1.284618209623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.49143512e+00 -1.24196769e+00 1.17183911e+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 30 31 32 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013929313 0.006337969 0.026649115 0.025651939 0.045298920 -0.020392359 0.018047294 -0.010519370 -0.034889075 0.031525294 0.003060823 0.006661064 0.003858778 -0.007379431 -0.000804971 -0.002268128 0.001251743 -0.000151810 -0.005502015 -0.003631586 -0.004865874 -0.001833729 0.002948474 -0.000872302 -0.001172510 0.000640929 0.002129835 0.020185559 -0.015986517 -0.000989665 -0.022807624 -0.023515620 0.015330003 0.015646476 0.008616052 -0.001777098 -0.057266461 -0.003264303 0.000165384 0.007869352 0.000524810 0.000732954 -0.004518764 -0.000039294 0.000443684 0.002282413 -0.001930867 0.008196973 -0.004526747 -0.003618913 -0.001427184 0.005173753 0.001538037 -0.001432741 0.002709938 -0.000159507 0.007815511 0.006568847 -0.000388956 -0.001658370 -0.003567602 -0.004927633 -0.000029400 -0.004528436 0.004076263 -0.002247986 0.001551041 0.000984420 0.007336704 -0.003253791 -0.006010214 -0.001007243 0.005146914 -0.000433283 -0.003598575 -0.002669231 0.006195283 -0.002464004 -0.007588042 0.004863266 -0.002934261 -0.007102433 -0.006416123 0.000464012 0.004422149 -0.000540592 -0.002852775 0.005625626 0.000073184 -0.001149695 -0.006636328 -0.004472804 0.006408635 -0.007094217 0.006824838 0.003211513 0.057266461 0.011898019 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -708.890294214810 -708.890318258679 -0.000024043868 -708.890317861037 0.000000397642 -708.890318374359 -0.000000513322 -708.890318399891 -0.000000025533 -708.890318408990 -0.000000009099 -708.890318409952 -0.000000000962 -708.890318410006 -0.000000000053 -708.890318410045 -0.000000000040 -708.890318410 9 7.054546455795e+02 -3.709300950780e+03 1.267455978436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136820. IVT= 122390 IEndB= 122390 NGot= 939524096 MDV= 794552997 LenX= 794552997 LenY= 794518700 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822652 -18.757209 -18.738549 -14.057076 -10.059564 -9.990893 -9.977800 -9.942743 -9.941126 -9.926038 -9.911013 -9.906247 -9.898047 -9.888123 -9.879019 -1.023852 -0.947995 -0.930879 -0.880810 -0.776162 -0.720083 -0.675887 -0.669881 -0.654048 -0.628293 -0.617207 -0.578541 -0.509448 -0.502673 -0.483206 -0.456725 -0.448008 -0.443002 -0.428103 -0.425098 -0.402846 -0.393044 -0.391898 -0.380443 -0.374490 -0.371303 -0.364490 -0.355479 -0.353077 -0.345615 -0.341583 -0.328856 -0.322205 -0.317121 -0.296806 -0.290475 -0.282440 -0.277454 -0.244630 -0.227285 -0.217843 -0.187535 -0.085994 -0.020185 0.017955 0.039605 0.067852 0.077010 0.088466 0.091147 0.102200 0.115436 0.119073 0.127830 0.134340 0.136516 0.142962 0.144637 0.151086 0.154227 0.155507 0.158464 0.163405 0.166074 0.176328 0.187722 0.191162 0.197668 0.200146 0.206913 0.214807 0.217377 0.222832 0.236424 0.247366 0.260396 0.263709 0.265826 0.269905 0.293106 0.295916 0.305057 0.312786 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 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0.86998 0.85550 0.20496 0.15006 0.14330 0.50691 0.25928 0.50565 0.20939 0.50865 0.24751 0.50678 0.26277 0.51076 0.27976 0.51060 0.27151 0.51080 0.25400 0.51126 0.27991 0.51016 0.27160 0.51035 0.26769 0.50656 0.21667 0.51019 0.25921 0.51047 0.26039 0.50476 0.21724 0.50678 0.20972 0.51046 0.26238 0.51023 0.26003 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.349653 -0.231486 -0.278963 -0.138308 0.304362 -0.560707 -0.546706 -0.710516 -0.736568 0.448710 0.176203 -0.511710 0.297178 -0.606262 -0.615137 0.233813 0.284964 0.243838 0.230445 0.209479 0.217882 0.235202 0.208828 0.218240 0.221956 0.276773 0.230607 0.229136 0.278000 0.283502 0.227161 0.229737 0.00000 -1.97141198e+00 -1.14084971e+00 8.89926277e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0108 -2.8998 2.2620 6.2156 -76.7760 -100.1483 -90.7440 -14.6382 -2.7849 -1.8764 12.4468 -10.9256 -1.5212 -14.6382 -2.7849 -1.8764 -125.5331 2.8237 1.6678 -39.7655 -33.6921 4.3601 1.4219 12.4802 -0.6650 1.2500 -3579.6160 -1125.4703 -421.1656 -148.1170 -15.6278 -132.7860 -74.9864 1.3479 -85.3684 -941.7209 -707.0653 -246.7946 -18.5358 -7.1242 -12.9623 0 -708.8903184 7.677E-9 2.665E-5 9.2538955,-8.1228912,-1.1310044,-10.8831318,-2.0704687,-1.3950346 C01 [X(C11H17N1O3)] -1.971412 -1.1408497 0.8899263 @ -0.000033643 0.000027033 0.000041595 -0.000041568 -0.000059611 0.000006345 -0.000021512 0.000050426 0.000088444 0.000008105 -0.000026109 0.000044031 0.000003690 0.000010356 0.000002999 -0.000005595 0.000009619 -0.000005361 0.000001578 -0.000021580 0.000017449 -0.000008517 -0.000004217 0.000006268 0.000002195 -0.000000779 -0.000009692 0.000029864 -0.000009025 -0.000014370 0.000060815 0.000078416 -0.000006395 -0.000014313 -0.000020547 0.000005082 0.000026588 -0.000035419 -0.000167939 0.000005923 0.000010498 0.000029046 -0.000006739 0.000000510 -0.000009200 -0.000001001 -0.000005972 0.000000443 -0.000000605 -0.000006343 0.000001689 -0.000001731 -0.000005290 -0.000007290 -0.000002608 -0.000000717 -0.000005144 0.000005895 -0.000001316 -0.000003065 -0.000000107 0.000001951 -0.000003565 0.000001498 0.000004598 -0.000001409 -0.000001136 -0.000003906 0.000003613 -0.000004828 -0.000002238 -0.000002858 0.000001521 -0.000002274 0.000001602 -0.000001867 0.000004022 0.000006463 0.000000210 0.000003595 -0.000011398 -0.000000031 0.000003004 -0.000003150 -0.000004541 -0.000005152 -0.000005383 0.000003960 -0.000005466 0.000009283 -0.000012060 -0.000005309 -0.000008742 0.000010562 0.000017242 0.000000608 194.12259999999992 AuxInfo=1/0/N:8,9,14,15,12,7,6,11,10,13,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,10.3,13.1,14.1/rA:32OO1O1NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s2s7;s10s11;s1s3s4;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000031201 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:8,9,14,15,12,7,6,11,10,13,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,10.3,13.1,14.1/rA:32OO1O1NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s2s7;s10s11;s1s3s4;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13990.inp" -scrdir="/scratch/" chk=000031201-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000031201 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000060 0.088282 0.027737 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.945663e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.5000310676 184 428 184 57 57 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:8,9,14,15,12,7,6,11,10,13,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,10.3,13.1,14.1/rA:32OO1O1NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s2s7;s10s11;s1s3s4;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.760938 0.000000 2.374174 6.217829 0.000000 2.304418 7.022515 2.350519 0.000000 3.855298 3.724008 4.159923 5.744772 0.000000 2.526630 4.249590 3.027406 4.297616 1.560235 0.000000 4.290786 2.451153 5.249684 6.477572 1.555813 2.538026 0.000000 4.331179 4.070920 4.043317 6.012107 1.552407 2.551177 2.549315 0.000000 5.050143 4.962190 5.076882 6.706839 1.548714 2.527472 2.535974 2.526644 0.000000 1.419087 3.627450 2.878123 3.635803 2.550230 1.511878 2.881771 3.168590 3.876025 0.000000 3.742834 1.269756 5.116304 6.027248 2.590311 2.980477 1.532349 3.150742 3.925815 2.475376 0.000000 2.366910 2.395260 4.022372 4.634892 2.932709 2.545914 2.562206 3.426584 4.394808 1.366939 1.474859 0.000000 1.437165 5.964226 1.256828 1.375003 4.440250 3.073497 5.254260 4.637479 5.467875 2.487955 4.901707 3.600489 0.000000 3.686464 8.340658 2.836961 1.473113 6.767248 5.372208 7.683892 6.854376 7.604587 4.917298 7.326763 5.968990 2.446727 0.000000 2.711197 7.177368 3.701542 1.472337 6.465893 4.989513 6.920530 6.941290 7.467831 4.108346 6.301592 4.872128 2.523447 2.509078 0.000000 2.906702 4.697647 3.709692 4.546621 2.198323 1.111542 2.880833 3.503045 2.656270 2.135652 3.463136 3.101603 3.538276 5.658838 5.031025 0.000000 2.708066 5.197717 2.296776 3.927604 2.194832 1.103310 3.494263 2.701412 2.852437 2.153597 3.945776 3.367407 2.690310 4.760325 4.888464 1.782733 0.000000 5.318715 2.588251 6.108258 7.492646 2.209986 3.513113 1.105032 2.766284 2.838844 3.901542 2.150423 3.439438 6.229343 8.657685 7.980370 3.892652 4.357665 0.000000 4.559115 2.940627 5.761452 6.725348 2.190578 2.823689 1.111535 3.507132 2.704171 3.255343 2.140901 3.030495 5.614041 7.987858 7.009175 2.720315 3.856988 1.779532 0.000000 5.376093 4.212742 5.122294 7.111354 2.195623 3.517050 2.791468 1.105717 2.773892 4.143096 3.539654 4.169207 5.736779 7.943769 8.018768 4.354556 3.738883 2.551431 3.768213 0.000000 4.526414 5.130120 3.645409 5.837272 2.199734 2.802207 3.516611 1.105200 2.765584 3.602012 4.146890 4.170472 4.489246 6.470929 6.941259 3.743378 2.497450 3.791174 4.357932 1.791100 0.000000 3.934375 3.649713 3.789609 5.641599 2.216889 2.819183 2.825026 1.103991 3.507608 2.875399 2.845233 2.908251 4.292767 6.519898 6.527200 3.878846 3.015125 3.114211 3.867950 1.787359 1.783169 0.000000 5.222973 5.202964 5.561892 6.885296 2.208607 2.791465 2.782812 3.506643 1.106828 4.116290 4.180201 4.640994 5.760221 7.853496 7.482216 2.459318 3.266778 3.198951 2.484670 3.791491 3.795316 4.384613 0.000000 5.213704 5.871746 4.768121 6.543724 2.200807 2.771373 3.509590 2.782204 1.106415 4.235558 4.768613 4.999785 5.339321 7.255356 7.457445 2.942243 2.652282 3.853682 3.733383 3.140586 2.561496 3.800411 1.791002 0.000000 5.982252 5.109900 5.973694 7.713210 2.198015 3.502703 2.799857 2.765185 1.105744 4.720150 4.270752 5.018036 6.432542 8.601228 8.487565 3.705953 3.844805 2.653213 3.050760 2.552088 3.099770 3.794177 1.789091 1.786438 0.000000 2.585162 2.650095 4.433195 4.652783 4.012636 3.539136 3.551807 4.343843 5.488152 2.146753 2.209243 1.094355 3.835421 6.004373 4.679489 4.048543 4.254585 4.328552 3.972563 5.053917 5.056526 3.641381 5.719140 6.072355 6.090714 0.000000 4.292019 8.800202 3.595893 2.127339 7.575351 6.225067 8.404148 7.555050 8.523378 5.580679 7.885753 6.476435 3.174346 1.106540 2.787320 6.578517 5.673366 9.358275 8.759921 8.625606 7.210200 7.090836 8.812290 8.216750 9.490002 6.341064 0.000000 4.328482 9.073660 3.595982 2.127851 7.311120 5.850349 8.259095 7.549366 7.989735 5.551504 8.011882 6.680308 3.181599 1.106444 2.798639 5.952649 5.218390 9.267648 8.444819 8.645200 7.129245 7.330730 8.124430 7.583319 9.030788 6.772952 1.797704 0.000000 3.907080 8.350324 2.349887 2.106553 6.452952 5.183086 7.527393 6.361065 7.220668 4.927042 7.297673 6.037587 2.491743 1.099725 3.430943 5.599670 4.405275 8.431982 7.930374 7.419545 5.836656 6.080845 7.589172 6.761111 8.167653 6.197701 1.798533 1.798836 0.000000 2.210398 6.294539 3.892068 2.116711 5.930649 4.514409 6.177987 6.537250 6.995021 3.486908 5.476416 4.078927 2.635273 3.437639 1.096902 4.499138 4.653794 7.241500 6.201094 7.573473 6.702260 6.113840 6.947487 7.138627 7.983815 3.843391 3.773753 3.787558 4.219943 0.000000 3.494425 7.967262 4.341715 2.124132 7.022844 5.486796 7.522702 7.634602 7.856883 4.816268 7.042996 5.674798 3.243482 2.791187 1.106953 5.332984 5.343188 8.611049 7.483509 8.720148 7.580519 7.339694 7.752501 7.788922 8.920967 5.574322 3.170137 2.625180 3.777879 1.796110 0.000000 3.456181 7.663355 4.335016 2.124452 7.297748 5.885620 7.685969 7.637631 8.397564 4.854970 6.906472 5.441680 3.235257 2.782640 1.106986 6.026243 5.785444 8.712081 7.843361 8.698140 7.651191 7.098503 8.470975 8.402840 9.383945 5.052433 2.603026 3.173621 3.765903 1.794271 1.795295 0.000000 C11H17NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:8,9,14,15,12,7,6,11,10,13,5,4,2,3,1/E:(1,2)(3,4)/CRV:5.3,8.3,9.3,10.3,13.1,14.1/rA:32OO1O1NCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s5;s1s6;s2s7;s10s11;s1s3s4;s4;s4;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0632117 0.3211228 0.2733092 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= 7750 NPrTT= 39147 LenC2= 7066 LenP2D= 23441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.15D-03 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 180 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -708.479887832526 -708.077618652619 0.402269179907 -708.672652750108 -0.595034097489 -708.809751557071 -0.137098806963 -708.873329527858 -0.063577970787 -708.887352189376 -0.014022661518 -708.889876335296 -0.002524145921 -708.890103155448 -0.000226820152 -708.890122289301 -0.000019133853 -708.890124896445 -0.000002607144 -708.890291649193 -0.000166752748 -708.890291915608 -0.000000266415 -708.890291786021 0.000000129588 -708.890291967589 -0.000000181569 -708.890291982776 -0.000000015187 -708.890291983521 -0.000000000745 -708.890291983569 -0.000000000048 -708.890291983567 0.000000000002 -708.890291983594 -0.000000000027 -708.890291984 19 7.054547584608e+02 -3.709300893379e+03 1.267455811867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137128. IVT= 122698 IEndB= 122698 NGot= 939524096 MDV= 794552689 LenX= 794552689 LenY= 794518392 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= 17020 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148023825. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.31D-15 1.01D-09 XBig12= 3.14D+02 1.26D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.31D-15 1.01D-09 XBig12= 1.26D+02 3.00D+00. 96 vectors produced by pass 2 Test12= 7.31D-15 1.01D-09 XBig12= 3.30D-01 6.17D-02. 96 vectors produced by pass 3 Test12= 7.31D-15 1.01D-09 XBig12= 1.26D-04 9.34D-04. 53 vectors produced by pass 4 Test12= 7.31D-15 1.01D-09 XBig12= 7.82D-09 8.14D-06. 5 vectors produced by pass 5 Test12= 7.31D-15 1.01D-09 XBig12= 7.30D-13 1.24D-07. 2 vectors produced by pass 6 Test12= 7.31D-15 1.01D-09 XBig12= 3.35D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 444 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.229 11.548 133.388 -6.489 -3.434 100.414 307.314 51.192 254.941 -31.923 -10.105 173.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1723.500S Mon May 1 11:16:18 2017 -18.82266 -18.75721 -18.73855 -14.05709 -10.05958 -9.99088 -9.97780 -9.94275 -9.94113 -9.92603 -9.91100 -9.90625 -9.89805 -9.88812 -9.87902 -1.02386 -0.94800 -0.93088 -0.88082 -0.77616 -0.72009 -0.67589 -0.66989 -0.65405 -0.62829 -0.61721 -0.57854 -0.50945 -0.50268 -0.48321 -0.45672 -0.44802 -0.44301 -0.42810 -0.42510 -0.40285 -0.39304 -0.39190 -0.38045 -0.37450 -0.37131 -0.36449 -0.35548 -0.35308 -0.34561 -0.34158 -0.32886 -0.32220 -0.31713 -0.29681 -0.29047 -0.28244 -0.27746 -0.24463 -0.22729 -0.21784 -0.18754 -0.08599 -0.02019 0.01796 0.03959 0.06784 0.07701 0.08846 0.09114 0.10221 0.11543 0.11905 0.12783 0.13433 0.13651 0.14296 0.14462 0.15107 0.15419 0.15550 0.15846 0.16338 0.16604 0.17632 0.18772 0.19115 0.19764 0.20015 0.20690 0.21481 0.21737 0.22282 0.23642 0.24736 0.26037 0.26370 0.26580 0.26991 0.29310 0.29590 0.30504 0.31278 0.31601 0.32844 0.34122 0.34467 0.34886 0.35883 0.37426 0.38046 0.39236 0.39995 0.40503 0.41203 0.42286 0.44592 0.45631 0.46122 0.47438 0.47651 0.50862 0.51111 0.52842 0.53683 0.55869 0.57131 0.58396 0.61976 0.62664 0.64148 0.66519 0.68570 0.72960 0.74547 0.75993 0.79262 0.79955 0.82423 0.83331 0.85848 0.86614 0.88934 0.89983 0.90888 0.92694 0.94754 0.96473 0.97936 1.00410 1.01236 1.01743 1.04056 1.07318 1.07878 1.08853 1.09600 1.11316 1.12853 1.14411 1.15322 1.17270 1.19969 1.21699 1.25310 1.27700 1.28878 1.31737 1.37149 1.40148 1.44388 1.67308 1.69470 1.73857 22.33638 22.37731 22.50352 22.51839 22.54685 22.56274 22.64453 22.65323 22.66357 22.67435 22.71012 31.46425 41.52080 41.53774 41.56967 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.349616 -0.231454 -0.278957 -0.138141 0.304409 -0.560740 -0.546608 -0.710613 -0.736451 0.448857 0.176099 -0.511786 0.296981 -0.606268 -0.615330 0.233800 0.284927 0.243837 0.230417 0.209500 0.217880 0.235194 0.208815 0.218211 0.221945 0.276787 0.230614 0.229142 0.278016 0.283558 0.227209 0.229765 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O N C C C C C C C C C C C -0.349616 -0.231454 -0.278957 -0.138141 0.304409 -0.042014 -0.072353 -0.048039 -0.087480 0.448857 0.176099 -0.234998 0.296981 0.131505 0.125203 0.00000 -2.00519536e+00 -8.38411805e-01 1.12065902e+00 1.88228763e+02 1.15484112e+01 1.33388257e+02 -6.48910925e+00 -3.43375821e+00 1.00413718e+02 -9.1308 -6.0643 0.0003 0.0003 0.0004 6.4967 24.6264 40.0121 60.1373 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.3003 39.9690 60.1169 95.4736 100.2992 114.7435 124.6375 153.4489 184.7527 191.2489 218.4964 230.4493 248.4225 271.4084 294.0216 316.6556 343.5559 364.9606 391.7345 425.4929 448.9981 478.5532 499.4078 511.8451 582.1884 598.9887 628.5604 679.3412 756.5432 792.2662 851.2153 875.5228 891.4294 903.0518 918.1468 938.4982 941.4499 974.4359 991.6088 1012.2667 1058.2081 1096.3334 1098.2673 1112.9588 1122.6494 1149.1848 1149.7076 1188.3154 1243.5322 1251.5429 1255.4859 1280.1226 1296.2490 1306.8730 1342.7762 1373.6060 1378.9436 1397.7463 1423.9026 1430.7060 1434.5662 1441.6896 1463.8522 1468.1759 1471.7568 1476.6483 1480.4469 1486.2316 1486.6502 1498.6547 1582.3747 1637.6459 1677.2946 2955.0550 2959.5164 2967.1211 2971.5586 2976.9892 2981.3154 3044.0576 3050.4514 3053.7688 3060.0816 3063.7170 3068.6788 3076.9342 3085.0934 3128.0208 3153.0558 3167.5743 4.3341 4.0407 3.4564 1.7599 1.7214 1.1774 2.9866 3.6205 4.2436 1.0381 2.1356 1.7222 2.8909 1.8912 5.0716 2.4197 3.5194 2.6667 2.1595 3.0625 4.2033 3.5197 4.0278 3.1924 3.0579 5.4500 6.4520 11.2601 7.0934 3.2228 2.7006 2.3635 2.1676 1.5777 2.4682 1.4412 2.0682 2.6001 1.9846 1.3807 1.3827 3.2131 1.2345 2.0858 1.5388 1.4723 1.5037 1.9203 4.6863 1.6224 2.4563 2.2578 1.8758 2.4447 2.0006 3.1152 1.2227 1.2014 1.1532 1.0859 1.1718 1.0868 1.0483 1.0584 1.0474 1.0426 1.0587 1.0602 1.0442 1.1668 9.8183 7.9007 8.2785 1.0673 1.0644 1.0364 1.0374 1.0373 1.0362 1.1016 1.1020 1.0945 1.0954 1.0949 1.0995 1.0991 1.0992 1.0976 1.0955 1.0929 0.0015 0.0038 0.0074 0.0095 0.0102 0.0091 0.0273 0.0502 0.0853 0.0224 0.0601 0.0539 0.1051 0.0821 0.2583 0.1430 0.2447 0.2093 0.1953 0.3267 0.4993 0.4749 0.5919 0.4928 0.6107 1.1521 1.5019 3.0617 2.3921 1.1918 1.1529 1.0674 1.0148 0.7581 1.2259 0.7479 1.0800 1.4546 1.1497 0.8335 0.9123 2.2754 0.8773 1.5222 1.1426 1.1456 1.1711 1.5977 4.2697 1.4973 2.2812 2.1799 1.8570 2.4600 2.1253 3.4630 1.3698 1.3829 1.3775 1.3096 1.4209 1.3309 1.3235 1.3441 1.3367 1.3395 1.3671 1.3798 1.3597 1.5440 14.4845 12.4841 13.7222 5.4912 5.4930 5.3757 5.3971 5.4164 5.4266 6.0143 6.0419 6.0136 6.0437 6.0551 6.1002 6.1308 6.1640 6.3277 6.4167 6.4609 2.0864 2.6090 1.7205 1.0290 1.0869 0.1633 1.3572 3.8362 1.8091 0.1250 0.6559 1.3701 5.6364 0.7991 4.7469 1.3540 9.0061 8.5433 2.3717 4.1731 5.6942 3.9168 5.1707 7.6151 2.9846 2.9856 4.9429 20.7128 47.3230 2.8791 10.7394 20.2605 20.3708 18.6739 9.3562 1.2652 0.6382 72.5967 4.2268 2.9049 34.4735 806.8577 18.8700 266.5112 3.4171 2.9215 5.9866 36.6030 14.6404 11.9944 7.0720 14.6913 4.7404 54.8799 204.7282 85.4576 21.7828 14.0701 26.3429 9.5447 11.1946 6.8285 1.3337 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