Gaussian 09 GINC-KIMIK2073 CBGUSER 000175577 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,9,12,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21942.inp" -scrdir="/scratch/" chk=000175577.chk nprocshared=4 mem=3800MB #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 000175577 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 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 4 5 8 13 6 7 9 14 6 15 16 7 17 18 19 20 21 22 10 11 23 12 24 25 26 27 28 29 30 31 32 1.2263 1.5339 1.5338 1.5275 1.0995 1.534 1.5339 1.5274 1.0989 1.5278 1.0974 1.0947 1.5276 1.0949 1.0974 1.0977 1.0967 1.0961 1.0978 1.5268 1.5269 1.098 1.5047 1.0962 1.0958 1.0953 1.0959 1.094 1.0953 1.096 1.0942 1.1041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 15 2 2 2 7 7 17 3 3 3 4 4 19 3 3 3 5 5 21 2 2 2 10 10 11 3 3 3 12 12 24 8 8 8 26 26 27 8 8 8 29 29 30 1 1 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 5 8 13 8 13 13 7 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 10 11 23 11 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 9 32 32 110.7909 110.6797 107.8799 110.6811 107.7769 108.9252 110.7943 110.6817 108.3328 110.6654 107.8736 108.3876 111.6857 110.1583 111.2605 109.294 107.102 107.1862 111.6878 111.2935 110.1789 106.9232 109.3521 107.2499 111.6973 109.9216 109.8694 109.1978 109.2186 106.8085 111.6955 110.714 109.932 108.3132 109.2071 106.8387 110.5619 110.5663 109.827 110.6067 107.6333 107.5513 112.3392 110.8515 110.421 108.2489 107.2792 107.5091 111.6009 110.6044 112.0203 107.5523 108.6312 106.1847 111.6405 110.5839 112.0174 107.5156 108.7328 106.0979 125.1107 119.908 114.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 5 5 5 13 13 13 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 11 11 11 23 23 23 2 2 2 10 10 10 23 23 23 3 3 24 24 25 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 23 10 11 23 10 11 23 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 12 24 25 12 24 25 12 24 25 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 32 1 32 1 32 54.8084 -66.8441 174.4326 177.9766 56.3241 -62.3992 -62.9431 175.4044 56.6811 -54.8219 -174.2429 66.9202 -177.9892 62.5897 -56.2472 62.9925 -56.4285 -175.2654 58.5854 -178.579 -60.046 -178.183 -55.3473 63.1857 -59.8614 62.9742 -178.4928 54.7651 -66.6098 176.1305 177.9169 56.542 -60.7177 -63.3789 175.2462 57.9865 -54.7763 -175.5726 66.6163 -177.9376 61.2661 -56.545 63.6466 -57.1496 -174.9608 178.3897 -60.3584 58.6765 -58.3839 62.868 -178.097 59.7188 -179.0293 -59.9944 -55.2806 66.5126 -177.0222 66.8698 -171.337 -54.8718 -177.3287 -55.5355 60.9297 55.305 177.4903 -66.5064 177.2772 -60.5375 55.4657 -66.9129 55.2724 171.2757 51.7494 171.4444 -70.3089 -71.0627 48.6323 166.879 171.7066 -68.5984 49.6483 -51.0415 -170.7025 71.1752 71.768 -47.893 -166.0153 -170.9508 69.3882 -48.7341 121.0859 -60.0074 -1.6456 177.2611 -117.3883 61.5184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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= 6328 NPrTT= 31188 LenC2= 5957 LenP2D= 20347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.33D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00291 0.00404 0.00408 0.00459 0.00517 0.00560 0.00620 0.01835 0.01934 0.03521 0.03555 0.03699 0.03821 0.03842 0.04014 0.04446 0.04628 0.04762 0.04795 0.04851 0.04930 0.05029 0.05246 0.05344 0.05381 0.05424 0.05468 0.05605 0.05627 0.05754 0.06043 0.07197 0.08229 0.08337 0.08371 0.08387 0.08820 0.08952 0.09181 0.12304 0.12933 0.13371 0.15412 0.15792 0.15817 0.16000 0.16001 0.16018 0.16035 0.16074 0.16454 0.17461 0.17930 0.20431 0.21483 0.21758 0.22230 0.27353 0.27874 0.28292 0.28759 0.29187 0.29294 0.29702 0.30209 0.31719 0.32014 0.33086 0.33577 0.33764 0.33820 0.33851 0.33921 0.33932 0.33955 0.33976 0.34062 0.34086 0.34124 0.34134 0.34161 0.34204 0.34208 0.34303 0.34315 0.34684 0.35817 0.40433 0.87760 RFO step: Lambda=-7.98805426D-08. 1 2 0.00094051 0.00000081 0.00000080 0.00000029 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 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.36969 2.93527 2.93536 2.95427 2.10649 2.92322 2.92419 2.93315 2.10471 2.92259 2.10050 2.08937 2.92235 2.08913 2.10062 2.09895 2.09534 2.09510 2.09891 2.92944 2.92898 2.10320 2.86785 2.08980 2.10312 2.09345 2.08992 2.08642 2.09342 2.08994 2.08618 2.12462 1.90833 1.95599 1.88186 1.95761 1.88133 1.87541 1.91404 1.94230 1.88165 1.94901 1.88572 1.88882 1.96943 1.89653 1.92441 1.90840 1.89961 1.86239 1.96783 1.92449 1.89696 1.90119 1.90832 1.86202 1.95558 1.89791 1.92112 1.90776 1.91685 1.86212 1.95561 1.92630 1.89573 1.91595 1.91063 1.85684 1.95798 1.95946 1.87215 1.90563 1.88302 1.88228 1.96322 1.94614 1.89789 1.90995 1.86780 1.87503 1.93110 1.92894 1.96329 1.87867 1.88391 1.87482 1.93229 1.92839 1.96289 1.87878 1.88399 1.87439 2.19010 2.10186 1.99114 0.93195 -1.18759 3.06013 3.11377 0.99423 -1.04123 -1.10898 3.05467 1.01921 -0.93301 -3.06218 1.18569 -3.11389 1.04012 -0.99519 1.10825 -1.02092 -3.05623 1.00057 -3.12890 -1.06420 -3.12824 -0.97453 1.09017 -1.06370 1.09001 -3.12847 0.96106 -1.14969 3.09942 3.12634 1.01559 -1.01849 -1.08809 3.08435 1.05027 -0.96305 -3.10399 1.14983 -3.12441 1.01784 -1.01153 1.08355 -1.05739 -3.08676 2.99719 -1.13272 0.93155 -1.14065 1.01262 3.07690 0.93274 3.08601 -1.13290 -0.97364 1.13140 -3.11442 1.13916 -3.03899 -1.00162 -3.11573 -1.01070 1.02667 0.97657 3.12338 -1.12768 3.11883 -1.01756 1.01457 -1.13567 1.01114 3.04327 1.01581 3.09501 -1.09274 -1.16781 0.91138 3.00682 3.07413 -1.12986 0.96558 -0.99345 -3.07318 1.11578 1.18931 -0.89042 -2.98465 -3.05216 1.15130 -0.94293 2.35952 -0.79562 0.18618 -2.96896 -1.84041 1.28764 0.00009 -0.00001 -0.00001 0.00007 0.00000 0.00002 -0.00004 0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00003 0.00000 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00005 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00013 -0.00001 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-0.00005 0.00013 -0.00013 -0.00012 0.00026 0.00007 0.00019 0.00017 0.00017 0.00028 0.00026 -0.00003 0.00009 0.00007 0.00001 -0.00006 -0.00005 -0.00012 -0.00019 -0.00017 0.00002 -0.00005 -0.00004 -0.00116 -0.00082 -0.00088 -0.00103 -0.00069 -0.00076 -0.00103 -0.00068 -0.00075 0.00028 0.00043 0.00042 0.00029 0.00044 0.00042 0.00026 0.00041 0.00039 -0.00006 -0.00008 -0.00009 0.00017 0.00015 0.00014 -0.00012 -0.00014 -0.00015 0.00047 0.00045 0.00042 0.00037 0.00035 0.00032 0.00062 0.00060 0.00057 -0.00019 -0.00038 -0.00023 -0.00031 -0.00051 -0.00036 -0.00021 -0.00040 -0.00025 -0.00006 -0.00001 0.00001 0.00002 0.00007 0.00008 -0.00003 0.00002 0.00004 -0.00184 -0.00172 -0.00169 -0.00181 -0.00169 -0.00166 -0.00213 -0.00201 -0.00199 0.00186 0.00178 0.00169 0.00178 0.00170 0.00160 0.00202 0.00194 0.00185 -0.00127 -0.00078 -0.00122 -0.00074 -0.00137 -0.00088 2.36985 2.93523 2.93527 2.95458 2.10652 2.92337 2.92400 2.93328 2.10465 2.92256 2.10051 2.08934 2.92237 2.08911 2.10063 2.09895 2.09531 2.09509 2.09889 2.92933 2.92887 2.10321 2.86768 2.08976 2.10313 2.09344 2.08989 2.08641 2.09344 2.08989 2.08616 2.12451 1.90839 1.95604 1.88181 1.95762 1.88141 1.87526 1.91402 1.94205 1.88158 1.94916 1.88579 1.88895 1.96926 1.89651 1.92442 1.90841 1.89977 1.86240 1.96789 1.92451 1.89695 1.90120 1.90826 1.86201 1.95554 1.89779 1.92110 1.90773 1.91698 1.86219 1.95553 1.92637 1.89570 1.91596 1.91066 1.85683 1.95771 1.95929 1.87206 1.90614 1.88297 1.88235 1.96352 1.94601 1.89766 1.90984 1.86781 1.87520 1.93120 1.92904 1.96302 1.87867 1.88388 1.87493 1.93233 1.92848 1.96269 1.87877 1.88394 1.87452 2.18996 2.10175 1.99140 0.93202 -1.18741 3.06030 3.11394 0.99451 -1.04096 -1.10900 3.05475 1.01928 -0.93301 -3.06224 1.18564 -3.11401 1.03994 -0.99536 1.10827 -1.02097 -3.05627 0.99941 -3.12972 -1.06508 -3.12928 -0.97523 1.08941 -1.06472 1.08933 -3.12922 0.96134 -1.14926 3.09983 3.12663 1.01603 -1.01807 -1.08783 3.08476 1.05066 -0.96311 -3.10407 1.14973 -3.12424 1.01799 -1.01139 1.08343 -1.05753 -3.08691 2.99767 -1.13228 0.93198 -1.14028 1.01297 3.07722 0.93336 3.08661 -1.13232 -0.97383 1.13102 -3.11466 1.13885 -3.03950 -1.00198 -3.11594 -1.01110 1.02642 0.97652 3.12337 -1.12767 3.11884 -1.01749 1.01466 -1.13570 1.01116 3.04330 1.01397 3.09329 -1.09443 -1.16962 0.90970 3.00516 3.07200 -1.13187 0.96359 -0.99159 -3.07140 1.11746 1.19109 -0.88872 -2.98305 -3.05014 1.15324 -0.94109 2.35825 -0.79640 0.18495 -2.96970 -1.84178 1.28675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000014 0.005576 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.866879e-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 2 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 4 5 8 13 6 7 9 14 6 15 16 7 17 18 19 20 21 22 10 11 23 12 24 25 26 27 28 29 30 31 32 1.254 1.5533 1.5533 1.5633 1.1147 1.5469 1.5474 1.5522 1.1138 1.5466 1.1115 1.1056 1.5464 1.1055 1.1116 1.1107 1.1088 1.1087 1.1107 1.5502 1.55 1.113 1.5176 1.1059 1.1129 1.1078 1.1059 1.1041 1.1078 1.1059 1.104 1.1243 -DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A59 A60 A61 A62 A63 4 4 4 5 5 8 6 6 6 7 7 9 2 2 2 6 6 15 2 2 2 7 7 17 3 3 3 4 4 19 3 3 3 5 5 21 2 2 2 10 10 11 3 3 3 12 12 24 8 8 8 26 26 27 8 8 8 29 29 30 1 1 9 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 5 8 13 8 13 13 7 9 14 9 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 19 20 19 20 20 5 21 22 21 22 22 10 11 23 11 23 23 12 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 9 32 32 109.3394 112.0699 107.8228 112.163 107.7921 107.4531 109.6666 111.2857 107.8106 111.6699 108.0441 108.2212 112.8397 108.6629 110.2605 109.3435 108.8397 106.7071 112.7483 110.2649 108.6881 108.9304 109.3387 106.6861 112.0467 108.742 110.0718 109.3069 109.8271 106.6915 112.0482 110.3689 108.6172 109.7758 109.4708 106.389 112.1838 112.2687 107.266 109.1845 107.8893 107.8465 112.4843 111.5058 108.7411 109.4323 107.017 107.4314 110.6441 110.5202 112.4884 107.6399 107.9398 107.4195 110.712 110.4885 112.4653 107.6459 107.9448 107.3947 125.4834 120.4279 114.0842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 5 5 5 8 8 8 13 13 13 4 4 4 8 8 8 13 13 13 4 4 4 5 5 5 13 13 13 7 7 7 9 9 9 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 7 7 7 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 2 2 2 11 11 11 23 23 23 2 2 2 10 10 10 23 23 23 3 3 24 24 25 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 10 11 23 10 11 23 10 11 23 4 19 20 4 19 20 4 19 20 5 21 22 5 21 22 5 21 22 12 24 25 12 24 25 12 24 25 3 19 20 3 19 20 3 19 20 3 21 22 3 21 22 3 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 1 32 1 32 1 53.3965 -68.0441 175.3325 178.406 56.9653 -59.658 -63.5397 175.0196 58.3962 -53.4576 -175.45 67.9349 -178.4129 59.5947 -57.0204 63.4981 -58.4943 -175.1094 57.3285 -179.273 -60.9741 -179.2352 -55.8367 62.4623 -60.9453 62.4532 -179.2479 55.0645 -65.8722 177.5835 179.1259 58.1891 -58.3552 -62.3429 176.7204 60.1761 -55.1786 -177.8454 65.8802 -179.0154 58.3178 -57.9566 62.0827 -60.5841 -176.8584 171.7264 -64.9002 53.3741 -65.3545 58.0189 176.2932 53.4421 176.8154 -64.9102 -55.7854 64.8243 -178.4432 65.2691 -174.1213 -57.3888 -178.5184 -57.9088 58.8237 55.9536 178.9563 -64.6112 178.6956 -58.3017 58.1309 -65.0688 57.9339 174.3664 58.2016 177.3308 -62.6096 -66.9109 52.2183 172.2779 176.1347 -64.7361 55.3235 -56.9205 -176.0803 63.9293 68.1426 -51.0172 -171.0076 -174.8759 65.9644 -54.0261 135.1904 -45.5856 10.6673 -170.1087 -105.4479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:10,11,6,7,4,5,9,12,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.037314 0.000000 3.500436 2.972121 0.000000 5.986431 1.533901 2.533790 0.000000 5.058090 1.533814 2.533555 2.525009 0.000000 4.802092 2.533523 1.534013 1.527752 2.951257 0.000000 3.578833 2.533331 1.533945 2.951304 1.527569 2.525262 0.000000 7.446666 1.527524 4.375158 2.518147 2.518097 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 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AuxInfo=1/0/N:10,11,6,7,4,5,9,12,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.369703 0.000000 3.638381 3.041439 0.000000 6.187794 1.553276 2.565309 0.000000 5.372654 1.553325 2.565648 2.534463 0.000000 4.951493 2.582525 1.546902 1.546570 2.967590 0.000000 3.887812 2.581088 1.547413 2.966278 1.546439 2.529539 0.000000 7.814768 1.563334 4.483907 2.584855 2.586310 3.971375 3.971343 0.000000 2.466764 4.478284 1.552156 3.941239 3.945306 2.558385 2.564657 5.980206 0.000000 8.912476 2.584031 5.427641 3.060566 3.967083 4.508926 5.165017 1.550193 6.851068 0.000000 8.364359 2.585117 5.421627 3.966728 3.049388 5.167209 4.501693 1.549951 6.849428 2.526771 0.000000 1.253987 5.445647 2.552250 5.113812 4.527386 3.911801 3.108655 6.867855 1.517603 7.937779 7.567405 0.000000 6.488393 1.114709 3.422305 2.171439 2.171074 2.834366 2.831822 2.175299 4.638192 2.806047 2.820051 5.702866 0.000000 3.947293 3.398694 1.113762 2.803503 2.805331 2.165025 2.168554 4.613403 2.175031 5.628822 5.617150 2.733606 4.061439 0.000000 6.436062 2.180172 2.850349 1.111535 2.824134 2.183164 3.390332 2.788615 4.275492 3.359166 4.230130 5.267579 3.086260 2.633042 0.000000 7.076322 2.196481 3.510257 1.105645 3.501384 2.172254 3.965818 2.832825 4.726353 2.700401 4.276919 6.023365 2.496921 3.803186 1.778921 0.000000 5.821997 2.196487 3.511344 3.501366 1.105520 3.968075 2.173227 2.834166 4.733200 4.270058 2.688405 5.155125 2.497132 3.805577 3.839497 4.354893 0.000000 5.613843 2.180591 2.848879 2.823575 1.111599 3.389461 2.183035 2.791330 4.277581 4.240001 3.339544 4.668730 3.086341 2.633073 2.658778 3.839755 1.778630 0.000000 5.066550 2.864470 2.175023 2.182082 3.377065 1.110719 2.802691 4.307008 2.771571 4.692064 5.355966 4.222721 2.664564 3.081449 3.097329 2.486970 4.196248 4.068844 0.000000 5.246384 3.535659 2.190816 2.187379 3.976401 1.108807 3.497731 4.767919 2.792927 5.114208 6.090218 4.159738 3.837867 2.500983 2.501346 2.499985 5.020159 4.220843 1.780621 0.000000 3.370282 3.534191 2.194976 3.977643 2.186508 3.499949 1.108680 4.768445 2.805071 6.089043 5.100375 2.760727 3.833060 2.512198 4.226207 5.020102 2.496958 2.503844 3.815763 4.353591 0.000000 3.991447 2.863410 2.173821 3.374350 2.184072 2.801011 1.110693 4.307645 2.775577 5.346661 4.694691 3.462279 2.662084 3.082898 4.068228 4.191678 2.492154 3.098872 2.615773 3.813693 1.776995 0.000000 7.941463 2.171535 4.597616 2.802499 2.816729 4.227335 4.236468 1.112966 6.147111 2.168352 2.167576 6.914443 3.079697 4.453991 2.546049 3.172767 3.192885 2.563786 4.807547 4.892838 4.908441 4.816440 0.000000 2.620541 4.676766 2.211486 4.290339 4.259391 2.867744 2.820450 6.235482 1.105877 7.018713 7.001214 2.154713 4.569038 3.109373 4.859161 4.952171 4.907461 4.828895 2.629604 3.216795 3.143782 2.573998 6.584534 0.000000 3.060253 5.055146 2.181241 4.193799 4.740421 2.735509 3.515616 6.507824 1.112925 7.221876 7.546005 2.128450 5.266088 2.526435 4.423287 4.833302 5.635760 4.966982 3.030389 2.505525 3.832554 3.770106 6.605120 1.788560 0.000000 8.996807 2.827533 5.640683 3.393983 4.270301 4.633401 5.306148 2.200287 6.943701 1.107808 2.833785 8.111267 2.593721 6.041887 3.984976 2.908920 4.472251 4.789222 4.549140 5.291220 6.284021 5.255227 3.098059 6.936131 7.347731 0.000000 9.898451 3.543367 6.430854 4.086634 4.776749 5.575036 6.097074 2.197302 7.890730 1.105939 2.710474 8.918533 3.799167 6.545508 4.218931 3.733052 4.943386 4.922459 5.795962 6.150186 6.950632 6.317048 2.540759 8.089955 8.268827 1.786862 0.000000 8.909857 2.888832 5.308306 2.763313 4.330475 4.207483 5.365605 2.220681 6.691164 1.104086 3.507519 7.858407 3.233433 5.432306 2.930384 2.142026 4.866686 4.500911 4.489216 4.592092 6.338175 5.623572 2.507863 6.930513 6.895134 1.788778 1.781345 0.000000 8.398510 2.819992 5.620419 4.273085 3.356163 5.306426 4.600006 2.200927 6.926798 2.845320 1.107792 7.707314 2.601323 6.016871 4.783116 4.492217 2.856328 3.943395 5.263862 6.289357 5.243606 4.525424 3.097439 6.901976 7.673703 2.705438 3.133576 3.883688 0.000000 9.433458 3.543329 6.429280 4.775069 4.084925 6.097664 5.573795 2.196691 7.891845 2.700680 1.105947 8.609611 3.802897 6.542275 4.916472 4.943784 3.731681 4.215630 6.319891 6.950184 6.146648 5.799067 2.547842 8.075408 8.544027 3.102018 2.413060 3.708196 1.786924 0.000000 7.948358 2.900308 5.308988 4.329620 2.764419 5.373263 4.216821 2.220082 6.701520 3.505904 1.103960 7.208894 3.269252 5.418711 4.480600 4.871916 2.156493 2.904511 5.646769 6.338679 4.593030 4.519324 2.498565 6.915602 7.485141 3.877915 3.708416 4.384372 1.788720 1.780966 0.000000 2.065087 5.563751 2.766738 5.194489 4.550044 4.193277 3.365306 6.849146 2.227044 7.992163 7.578646 1.124298 6.023575 2.479282 5.111288 6.168657 5.221758 4.417968 4.753204 4.373804 2.897502 4.013526 6.715739 3.121866 2.622098 8.314183 8.907726 7.880047 7.873564 8.561960 7.145416 0.000000 2.3228166 0.3729870 0.3338057 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 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 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= 6328 NPrTT= 31188 LenC2= 5912 LenP2D= 20157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.59D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.328364978069 -505.456583573700 -0.128218595631 -505.613907383887 -0.157323810187 -505.040097207137 0.573810176750 -505.619130935528 -0.579033728391 -505.683356915175 -0.064225979647 -505.683715106085 -0.000358190910 -505.683783693087 -0.000068587002 -505.683786241159 -0.000002548072 -505.683762728617 0.000023512541 -505.683762868343 -0.000000139725 -505.683762809053 0.000000059290 -505.683762896816 -0.000000087763 -505.683762899371 -0.000000002555 -505.683762899389 -0.000000000018 -505.683762899381 0.000000000008 -505.683762899 16 5.037278092427e+02 -2.653190441492e+03 9.049093613198e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 498073600 MDV= 415022627 LenX= 415022627 LenY= 414996586 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.74755193e-01 -7.53499099e-01 5.14312533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 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 1 1 1 -0.024014743 0.025986564 -0.024797337 -0.002106224 -0.000657680 0.011343416 0.000108218 0.001055801 -0.003475744 -0.006044425 -0.002133262 -0.004767288 -0.006457976 -0.000253287 -0.005318057 -0.001773221 -0.000266759 0.004889918 0.000960639 -0.000447825 0.004160614 0.006454173 0.001879587 -0.007508840 -0.007713424 0.001334745 -0.004534054 0.009100056 -0.002590381 0.002859679 0.008043247 0.005462443 0.003292542 0.014820556 -0.020315493 0.013940319 0.001522343 0.000514493 -0.008574965 0.001307451 -0.000708630 0.008932169 0.001874413 0.000529619 0.008125514 0.006797177 -0.003309386 -0.001612047 0.005233262 0.005227384 -0.001090677 0.001932998 -0.000197658 0.008128702 -0.001652932 0.000804887 -0.007666971 -0.003701401 -0.007055118 0.001685630 -0.006875691 0.004574330 0.001434967 -0.001909250 -0.000461077 -0.007485803 -0.002734865 -0.000991608 0.008518664 0.000665118 0.000048130 -0.006614260 -0.001495358 -0.009396258 0.003885545 -0.001020323 -0.000859201 -0.007309488 0.006976644 0.001880294 0.000560183 -0.001812498 -0.006516780 0.000959607 -0.001569668 0.001338707 -0.007140128 0.007239691 0.000607590 0.000404117 -0.004022214 0.005018394 0.001443815 0.001868225 -0.000102564 0.013330256 0.025986564 0.007068426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -505.692212569143 -505.692299651739 -0.000087082596 -505.692300291108 -0.000000639369 -505.692385289085 -0.000084997977 -505.692384722780 0.000000566305 -505.692385602650 -0.000000879870 -505.692385654084 -0.000000051434 -505.692385676428 -0.000000022344 -505.692385676517 -0.000000000089 -505.692385676532 -0.000000000015 -505.692385677 10 5.029361161462e+02 -2.624626405188e+03 8.910854794712e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 498073600 MDV= 415022627 LenX= 415022627 LenY= 414996586 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 -18.765380 -9.987689 -9.911164 -9.906563 -9.900052 -9.896985 -9.895279 -9.893004 -9.890030 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0.809704 0.824250 0.840268 0.874946 0.891592 0.937869 0.950878 0.969750 0.984870 1.005587 1.032132 1.051008 1.064651 1.069271 1.088675 1.095717 1.106835 1.124119 1.137416 1.145253 1.157415 1.180699 1.182373 1.202085 1.215182 1.261445 1.294768 1.315715 1.332843 1.447744 1.506262 1.517845 1.653704 22.420625 22.487425 22.549539 22.611096 22.613020 22.646313 22.651443 22.675338 22.685566 22.696147 22.719708 41.511005 29.117411 15.956450 15.959096 15.955208 15.959731 15.959115 15.957467 15.957343 15.957312 15.957336 15.956867 15.956910 2.686161 1.295987 1.353287 1.411217 1.385870 1.521407 1.336704 1.435822 1.405190 1.345245 1.303465 1.093098 0.995191 1.170663 1.038199 1.140894 1.119304 1.074038 1.376939 1.497360 1.216572 1.319144 1.155538 1.043147 1.531710 1.281193 1.212883 1.141382 1.323957 1.331719 1.142659 1.076281 1.444188 1.388089 2.223308 2.015619 1.106812 1.065108 1.044373 1.014608 1.082367 1.123544 1.078348 1.140975 1.099407 0.910987 1.162093 1.143043 1.248149 1.216160 1.124785 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13258 0.85912 0.98227 0.85557 1.04191 1.03119 1.28296 0.27871 0.33187 0.38851 1.17437 0.81412 0.72310 0.56175 0.85947 0.85265 0.88982 -0.00560 -0.01644 0.11031 1.17434 0.81416 0.72342 0.55377 0.84183 0.87013 0.89688 -0.00828 0.00215 0.11572 1.17429 0.81416 0.72015 0.65081 0.87041 0.88567 0.90142 0.10371 0.15201 0.20758 1.17429 0.81417 0.72017 0.65154 0.86020 0.89831 0.89992 0.06959 0.18850 0.20308 1.17430 0.81417 0.72054 0.64895 0.86444 0.88737 0.90331 0.08332 0.16199 0.20302 1.17429 0.81417 0.72014 0.65327 0.87668 0.87721 0.90405 0.10283 0.13120 0.20277 1.17437 0.81412 0.72355 0.56485 0.85389 0.84896 0.89554 0.04888 -0.01545 0.13004 1.17427 0.81412 0.72754 0.65373 0.87019 0.89335 0.91915 0.08426 0.14658 0.20268 1.17426 0.81430 0.72402 0.70379 0.89538 0.89818 0.90757 0.19911 0.19569 0.22679 1.17426 0.81430 0.72398 0.70471 0.91074 0.88121 0.90952 0.22297 0.16580 0.23173 1.17471 0.81392 0.80080 0.46637 0.78082 0.73516 0.93378 0.09193 0.13487 0.14181 0.51459 0.29865 0.51480 0.29207 0.51272 0.29409 0.51698 0.27045 0.51688 0.26636 0.51257 0.29750 0.51255 0.29045 0.51474 0.28968 0.51538 0.27151 0.51218 0.29207 0.51595 0.29024 0.50819 0.25520 0.50378 0.27456 0.50997 0.28364 0.51115 0.27826 0.51404 0.26120 0.50998 0.28340 0.51114 0.27894 0.51399 0.26015 0.51057 0.33203 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 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 H H H -0.184687 0.036459 0.015879 -0.480211 -0.479764 -0.461406 -0.456610 -0.038741 -0.485882 -0.739099 -0.739205 -0.074174 0.186762 0.193135 0.193190 0.212568 0.216767 0.189930 0.197000 0.195586 0.213107 0.195755 0.193818 0.236605 0.221664 0.206390 0.210598 0.224755 0.206624 0.209924 0.225861 0.157404 0.00000 1.18442812e+00 -6.58579829e-01 3.83146863e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0105 -1.6739 0.9739 3.5796 -97.2771 -76.5188 -74.1005 8.1173 -4.1954 0.3840 -14.6450 6.1133 8.5317 8.1173 -4.1954 0.3840 100.4993 1.1117 -2.9872 -7.9808 -36.5401 20.0337 -12.2641 1.5089 0.4242 -1.5812 -4280.9253 -640.3278 -178.2960 157.5431 -36.4560 -35.7969 -7.8973 22.6470 -5.7818 -738.2440 -619.7474 -141.4381 6.1947 8.8904 -13.3398 0 -505.6923857 8.757E-9 2.922E-5 -10.8881968,4.5451045,6.3430923,6.0349962,-3.1192079,0.2854839 C01 [X(C11H20O1)] 1.1844281 -0.6585798 0.3831469 @ -0.000056130 0.000043700 -0.000037069 -0.000084026 -0.000004883 -0.000017568 0.000015788 0.000055833 0.000018169 0.000001522 -0.000012053 -0.000015702 0.000006231 -0.000011889 -0.000020867 0.000032566 -0.000040525 0.000003585 -0.000011394 -0.000026044 0.000016161 0.000131219 0.000042031 -0.000004092 -0.000043736 0.000036893 0.000001568 -0.000015542 0.000005144 0.000014959 -0.000005269 0.000000082 0.000013294 0.000078293 -0.000133343 0.000067887 0.000003305 -0.000006522 -0.000002437 0.000012828 -0.000000177 -0.000011813 0.000005533 0.000011053 0.000003024 0.000007007 0.000010191 0.000015176 -0.000013627 -0.000012303 -0.000003109 -0.000000261 0.000005082 -0.000004353 -0.000001778 0.000003890 0.000012600 -0.000000084 0.000010905 0.000008221 -0.000001395 -0.000005525 -0.000008866 -0.000007121 -0.000013292 0.000006178 -0.000009164 0.000004950 -0.000010386 -0.000001121 -0.000002788 0.000027081 0.000011502 -0.000004323 0.000025945 -0.000004017 -0.000005827 0.000003133 -0.000006323 0.000010633 -0.000019986 -0.000009353 0.000019710 0.000007668 -0.000012990 0.000005508 -0.000013116 -0.000013110 0.000004078 -0.000031739 -0.000001559 -0.000010418 -0.000014911 -0.000007794 0.000020226 -0.000028636 148.1171 AuxInfo=1/0/N:10,11,6,7,4,5,9,12,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000175577 EM64L-G09RevD.01 21-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:10,11,6,7,4,5,9,12,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22604.inp" -scrdir="/scratch/" chk=000175577-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000175577 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 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 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 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 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| 0.000199 0.000049 0.023597 0.006433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.011354e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 724.9124234893 160 368 160 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 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 0 148.1171 AuxInfo=1/0/N:10,11,6,7,4,5,9,12,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.369703 0.000000 3.638381 3.041439 0.000000 6.187794 1.553275 2.565309 0.000000 5.372654 1.553325 2.565648 2.534462 0.000000 4.951493 2.582525 1.546902 1.546570 2.967590 0.000000 3.887812 2.581088 1.547414 2.966277 1.546440 2.529540 0.000000 7.814768 1.563334 4.483907 2.584855 2.586310 3.971375 3.971343 0.000000 2.466764 4.478284 1.552155 3.941238 3.945306 2.558384 2.564656 5.980206 0.000000 8.912476 2.584032 5.427642 3.060566 3.967082 4.508926 5.165017 1.550194 6.851068 0.000000 8.364359 2.585117 5.421627 3.966728 3.049387 5.167209 4.501693 1.549951 6.849427 2.526772 0.000000 1.253988 5.445646 2.552249 5.113811 4.527386 3.911801 3.108654 6.867855 1.517603 7.937779 7.567405 0.000000 6.488392 1.114709 3.422305 2.171439 2.171074 2.834366 2.831822 2.175299 4.638191 2.806048 2.820050 5.702866 0.000000 3.947293 3.398695 1.113763 2.803503 2.805331 2.165026 2.168554 4.613404 2.175030 5.628823 5.617150 2.733605 4.061439 0.000000 6.436063 2.180172 2.850349 1.111535 2.824133 2.183165 3.390332 2.788615 4.275492 3.359166 4.230130 5.267579 3.086261 2.633043 0.000000 7.076322 2.196481 3.510257 1.105645 3.501384 2.172254 3.965818 2.832826 4.726352 2.700402 4.276919 6.023364 2.496922 3.803187 1.778921 0.000000 5.821998 2.196487 3.511345 3.501366 1.105520 3.968075 2.173227 2.834166 4.733200 4.270058 2.688405 5.155125 2.497132 3.805578 3.839498 4.354894 0.000000 5.613844 2.180591 2.848880 2.823575 1.111599 3.389462 2.183035 2.791330 4.277581 4.240001 3.339543 4.668731 3.086340 2.633073 2.658778 3.839755 1.778630 0.000000 5.066550 2.864470 2.175022 2.182082 3.377065 1.110718 2.802691 4.307008 2.771570 4.692065 5.355966 4.222720 2.664565 3.081449 3.097330 2.486971 4.196248 4.068844 0.000000 5.246384 3.535659 2.190816 2.187379 3.976400 1.108807 3.497731 4.767918 2.792927 5.114208 6.090217 4.159738 3.837867 2.500983 2.501346 2.499984 5.020159 4.220843 1.780621 0.000000 3.370283 3.534191 2.194976 3.977643 2.186508 3.499949 1.108679 4.768445 2.805071 6.089044 5.100375 2.760727 3.833059 2.512198 4.226207 5.020102 2.496958 2.503844 3.815763 4.353591 0.000000 3.991448 2.863410 2.173821 3.374350 2.184072 2.801011 1.110694 4.307645 2.775577 5.346661 4.694691 3.462280 2.662084 3.082898 4.068229 4.191678 2.492154 3.098873 2.615773 3.813693 1.776995 0.000000 7.941463 2.171535 4.597616 2.802499 2.816728 4.227335 4.236467 1.112966 6.147110 2.168352 2.167576 6.914443 3.079697 4.453991 2.546048 3.172767 3.192885 2.563785 4.807547 4.892838 4.908441 4.816439 0.000000 2.620542 4.676767 2.211486 4.290339 4.259391 2.867744 2.820451 6.235482 1.105877 7.018714 7.001214 2.154713 4.569039 3.109373 4.859161 4.952171 4.907461 4.828895 2.629604 3.216795 3.143782 2.573999 6.584534 0.000000 3.060253 5.055147 2.181241 4.193800 4.740421 2.735510 3.515616 6.507825 1.112925 7.221877 7.546005 2.128449 5.266088 2.526436 4.423288 4.833303 5.635761 4.966982 3.030388 2.505526 3.832554 3.770107 6.605120 1.788559 0.000000 8.996807 2.827533 5.640683 3.393983 4.270301 4.633400 5.306148 2.200287 6.943701 1.107808 2.833785 8.111267 2.593721 6.041888 3.984976 2.908920 4.472251 4.789222 4.549141 5.291219 6.284021 5.255227 3.098059 6.936131 7.347731 0.000000 9.898451 3.543367 6.430853 4.086633 4.776748 5.575036 6.097073 2.197302 7.890729 1.105939 2.710474 8.918532 3.799167 6.545508 4.218930 3.733052 4.943385 4.922458 5.795962 6.150186 6.950632 6.317048 2.540759 8.089955 8.268827 1.786862 0.000000 8.909857 2.888832 5.308307 2.763314 4.330474 4.207484 5.365605 2.220681 6.691164 1.104086 3.507518 7.858407 3.233434 5.432306 2.930384 2.142026 4.866686 4.500910 4.489217 4.592092 6.338175 5.623572 2.507863 6.930514 6.895134 1.788778 1.781344 0.000000 8.398510 2.819992 5.620419 4.273085 3.356162 5.306427 4.600006 2.200927 6.926798 2.845321 1.107792 7.707314 2.601323 6.016872 4.783116 4.492218 2.856328 3.943394 5.263863 6.289357 5.243606 4.525423 3.097439 6.901977 7.673704 2.705439 3.133576 3.883689 0.000000 9.433458 3.543329 6.429281 4.775069 4.084925 6.097664 5.573795 2.196691 7.891844 2.700681 1.105948 8.609610 3.802897 6.542275 4.916472 4.943784 3.731680 4.215629 6.319892 6.950183 6.146648 5.799067 2.547841 8.075408 8.544028 3.102019 2.413060 3.708196 1.786924 0.000000 7.948358 2.900308 5.308988 4.329619 2.764419 5.373263 4.216821 2.220082 6.701520 3.505905 1.103960 7.208894 3.269252 5.418711 4.480600 4.871916 2.156493 2.904510 5.646769 6.338678 4.593030 4.519324 2.498564 6.915603 7.485141 3.877915 3.708415 4.384371 1.788721 1.780966 0.000000 2.065087 5.563752 2.766738 5.194488 4.550044 4.193277 3.365306 6.849146 2.227043 7.992163 7.578646 1.124298 6.023575 2.479282 5.111288 6.168657 5.221759 4.417968 4.753203 4.373803 2.897502 4.013527 6.715739 3.121866 2.622098 8.314183 8.907725 7.880047 7.873564 8.561960 7.145416 0.000000 C11H20O 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 0 148.1171 AuxInfo=1/0/N:10,11,6,7,4,5,9,12,8,3,2,1/E:(1,2)(3,4)(5,6)/CRV:8.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s3s4;s3s5;s2;s3;s8;s8;s1s9;s2;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3228168 0.3729870 0.3338057 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= 6328 NPrTT= 31188 LenC2= 5912 LenP2D= 20157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.59D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.358492435084 -505.476344672259 -0.117852237175 -505.600351937491 -0.124007265232 -504.833011787836 0.767340149655 -505.603496274155 -0.770484486319 -505.691965581183 -0.088469307028 -505.692036768281 -0.000071187098 -505.692118218351 -0.000081450071 -505.692122222967 -0.000004004616 -505.692386940880 -0.000264717913 -505.692387303764 -0.000000362884 -505.692387105551 0.000000198213 -505.692387423525 -0.000000317974 -505.692387426947 -0.000000003422 -505.692387427228 -0.000000000281 -505.692387427210 0.000000000018 -505.692387427224 -0.000000000014 -505.692387427 17 5.029361078036e+02 -2.624626391215e+03 8.910854724944e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 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= 12880 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049477. 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= 12880 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= 5.36D-15 1.01D-09 XBig12= 1.18D+02 3.02D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 2.69D+01 1.60D+00. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 6.00D-02 2.33D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 1.73D-05 3.63D-04. 40 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 7.25D-10 2.23D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 1.64D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 427 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 145.703 -4.205 111.103 -2.093 0.388 97.251 196.919 -14.721 179.464 -9.923 5.317 181.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1364.200S 2017-09-21T09:49:07.000+02:00 -18.76538 -9.98769 -9.91116 -9.90656 -9.90005 -9.89698 -9.89528 -9.89301 -9.89003 -9.88899 -9.87959 -9.87921 -0.95598 -0.76592 -0.72933 -0.68718 -0.66996 -0.63157 -0.61031 -0.55174 -0.54650 -0.51606 -0.50220 -0.49330 -0.43186 -0.41313 -0.41224 -0.38993 -0.38753 -0.38498 -0.37402 -0.36660 -0.35513 -0.34464 -0.33549 -0.33314 -0.32565 -0.31070 -0.30010 -0.29895 -0.29754 -0.29100 -0.28020 -0.26986 -0.25663 -0.25111 -0.20195 -0.07488 0.07947 0.08141 0.09145 0.09446 0.10183 0.10510 0.11304 0.11867 0.12178 0.12366 0.14480 0.14514 0.15170 0.15740 0.15861 0.16311 0.16629 0.16957 0.17748 0.18444 0.18614 0.19293 0.19817 0.20047 0.21122 0.22275 0.23371 0.23790 0.24320 0.24491 0.26852 0.27402 0.29063 0.29207 0.30540 0.30936 0.31623 0.33350 0.33761 0.34009 0.34261 0.35730 0.36359 0.37126 0.38389 0.39118 0.39365 0.41333 0.42911 0.44414 0.46135 0.48013 0.48695 0.49783 0.51021 0.51090 0.51710 0.51809 0.55236 0.56639 0.56994 0.66938 0.68587 0.71867 0.72771 0.75828 0.78031 0.80971 0.82426 0.84027 0.87495 0.89159 0.93787 0.95088 0.96975 0.98487 1.00559 1.03214 1.05101 1.06466 1.06927 1.08868 1.09572 1.10683 1.12412 1.13742 1.14525 1.15742 1.18070 1.18237 1.20209 1.21518 1.26145 1.29477 1.31572 1.33285 1.44775 1.50626 1.51784 1.65370 22.42062 22.48742 22.54954 22.61110 22.61302 22.64631 22.65144 22.67534 22.68557 22.69615 22.71971 41.51100 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 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 H H H -0.184681 0.036602 0.015962 -0.480344 -0.479766 -0.461344 -0.456707 -0.038707 -0.485878 -0.739117 -0.739274 -0.074204 0.186724 0.193110 0.193207 0.212584 0.216771 0.189930 0.196988 0.195579 0.213119 0.195762 0.193810 0.236601 0.221665 0.206392 0.210597 0.224763 0.206636 0.209932 0.225879 0.157409 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.184681 0.223326 0.209072 -0.074553 -0.073065 -0.068777 -0.047826 0.155103 -0.027612 -0.097365 -0.096826 0.083206 0.00000 -1.16494192e+00 6.70746770e-01 4.19951830e-01 1.45703459e+02 -4.20506247e+00 1.11102994e+02 -2.09269067e+00 3.88295771e-01 9.72508644e+01 -31.2085 -12.7511 -6.9470 -0.0007 -0.0006 0.0005 33.6679 45.9790 52.8593 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 33.3513 45.6303 52.7494 90.7690 131.0189 173.8461 193.8611 209.9651 233.6739 240.4162 274.4760 339.2451 369.9301 393.0739 401.1168 427.1096 453.9320 474.3199 488.1823 575.2120 738.3996 780.0913 783.6702 841.6229 867.8663 892.3463 910.6809 927.2278 932.6764 955.2711 974.2523 986.9055 1021.0951 1038.1697 1061.6855 1073.1502 1097.1342 1103.9777 1114.0719 1152.9932 1161.3271 1169.5016 1190.1416 1215.0651 1235.9537 1245.6116 1258.9864 1280.4686 1291.2298 1309.6591 1314.8197 1316.9814 1328.5506 1329.6168 1338.9365 1342.8256 1368.4237 1377.5928 1387.7344 1394.6869 1430.8191 1456.9479 1458.3781 1465.5574 1467.9934 1470.7183 1477.4639 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