Gaussian 09 GINC-KIMIK2026 CBGUSER 000140948 EM64L-G09RevD.01 15-Jul-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 172.13849999999996 0 1 AuxInfo=1/0/N:8,4,5,6,14,9,10,11,12,3,7,13,2,1/E:(2,3,4)(6,7)(8,9)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s9;s10;s1s11s12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4641.inp" -scrdir="/scratch/" chk=000140948.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 000140948 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 12 12 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 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 0 0 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 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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 14 3 4 5 6 7 8 15 16 17 18 19 20 21 22 23 9 10 24 25 11 26 12 27 13 28 13 29 30 31 32 1.361 1.4268 1.5407 1.5435 1.5438 1.548 1.4803 1.3452 1.0966 1.0954 1.0962 1.097 1.0963 1.0963 1.0963 1.0963 1.0955 1.3821 1.3821 1.0833 1.0871 1.3948 1.0865 1.3948 1.0868 1.3949 1.0866 1.3947 1.0847 1.0953 1.095 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 3 3 3 4 4 5 2 2 7 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 9 3 3 24 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 1 1 1 30 30 31 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 4 5 6 5 6 6 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 24 25 25 11 26 26 12 27 27 13 28 28 13 29 29 11 12 12 30 31 32 31 32 32 117.0705 110.6631 110.7139 112.7088 108.7256 106.9309 106.9074 118.769 125.8111 115.4199 111.0032 112.2084 111.1538 106.8735 107.3041 108.063 110.856 111.895 111.7696 106.8027 106.5618 108.6878 110.9843 111.2649 111.8793 107.6301 107.8138 107.0589 119.0893 119.0633 121.8474 123.0291 121.5893 115.3816 119.0732 121.7071 119.2191 119.0775 121.6024 119.3199 120.0032 119.6653 120.3316 120.0027 116.1599 123.8374 119.9872 120.0168 119.996 111.5569 107.1699 111.5505 106.9664 112.274 106.9684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 13 13 13 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 10 10 3 3 9 9 7 7 26 26 7 7 27 27 9 9 28 28 10 10 29 29 1 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 30 31 32 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 9 10 24 25 24 25 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 1 12 1 12 1 11 1 11 179.9989 0.0684 -63.2547 179.9724 63.2005 60.0048 -119.953 -179.3694 0.6728 -59.6796 120.3626 174.2493 -66.2407 54.8961 52.4472 171.9571 -66.9061 -62.6517 56.8582 177.995 -179.7632 61.1255 -61.038 -57.992 -177.1033 60.7332 57.1222 -61.9891 175.8474 -56.0106 -175.8356 64.4612 -177.8305 62.3445 -57.3587 65.8567 -53.9683 -173.6715 -89.9689 90.0577 89.9932 -89.9802 -0.0281 179.9841 -179.9872 0.0251 -179.9718 -0.2485 0.0009 179.7242 179.9759 0.1437 0.0032 -179.829 -0.0011 179.9629 -179.7314 0.2326 -0.007 -179.9791 179.8291 -0.1431 -179.9332 -0.0027 0.103 -179.9665 179.9373 0.0068 -0.0928 179.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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= 7260 NPrTT= 36394 LenC2= 6757 LenP2D= 22812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.16D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00232 0.00280 0.00445 0.00866 0.01337 0.01720 0.01923 0.02155 0.02157 0.02158 0.02168 0.02193 0.02207 0.02232 0.02246 0.02301 0.02820 0.02858 0.05061 0.05120 0.05305 0.05380 0.05392 0.05560 0.05565 0.05619 0.06347 0.09556 0.10692 0.12988 0.14097 0.15495 0.15754 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16057 0.16191 0.16396 0.16524 0.21451 0.22057 0.23030 0.24005 0.25091 0.25278 0.27094 0.27814 0.27988 0.28137 0.29337 0.32531 0.33445 0.33985 0.34037 0.34062 0.34093 0.34098 0.34103 0.34110 0.34198 0.34209 0.34269 0.34290 0.34729 0.35130 0.35150 0.35207 0.35222 0.35574 0.36265 0.37383 0.42380 0.43819 0.45679 0.46288 0.48260 0.48591 0.54379 0.57077 RFO step: Lambda=-1.82498855D-07. 1 2 3 0.00171438 0.00000129 0.00000000 0.00000093 0.00000010 0.00000010 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 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 2.65637 2.76617 2.92954 2.94591 2.92771 2.94552 2.85390 2.57203 2.09066 2.08610 2.08977 2.08963 2.08922 2.08919 2.09003 2.09075 2.08616 2.68987 2.67727 2.06825 2.07144 2.65864 2.07041 2.67332 2.07091 2.67798 2.06802 2.67620 2.06795 2.09343 2.07854 2.09341 2.04898 1.91096 1.95630 1.90977 1.89479 1.89615 1.89489 2.05888 2.15620 2.06811 1.91693 1.94592 1.93762 1.88528 1.88687 1.88942 1.91278 1.94818 1.94792 1.88086 1.88081 1.89083 1.93721 1.91754 1.94543 1.88714 1.88944 1.88531 2.11227 2.11588 2.05435 2.13918 2.10812 2.03588 2.11889 2.08144 2.08278 2.12509 2.07948 2.07855 2.09255 2.11948 2.07114 2.08327 2.08380 2.11610 2.01347 2.17750 2.09219 1.94424 1.83539 1.94431 1.91400 1.91060 1.91395 -3.13583 -0.00057 -1.06719 -3.13934 1.07172 1.03252 -2.10959 3.13626 -0.00585 -1.04386 2.09721 -3.13136 -1.04225 1.06601 1.01104 3.10015 -1.07477 -1.04658 1.04253 -3.13239 3.13981 1.05751 -1.06130 -1.03028 -3.11258 1.05180 1.02814 -1.05416 3.11022 -1.06890 3.12800 1.03876 3.12876 1.04247 -1.04676 1.07121 -1.01508 -3.10431 -1.58495 1.59715 1.55713 -1.54395 0.00141 -3.14122 -3.14070 -0.00015 -3.10853 0.01971 -0.00606 3.12218 3.10990 -0.01913 0.00751 -3.12151 -0.00088 3.13430 -3.12912 0.00607 -0.00198 -3.13669 3.12705 -0.00765 -3.14098 0.00662 0.00684 -3.12875 -3.14019 -0.00520 -0.00562 3.12937 -0.00008 -0.00001 -0.00002 -0.00004 0.00004 -0.00001 0.00009 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00007 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00001 -0.00011 0.00013 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 -0.00017 -0.00029 -0.00006 -0.00001 0.00011 -0.00002 0.00015 0.00005 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00004 0.00000 0.00009 0.00001 0.00002 0.00011 0.00000 0.00006 0.00000 0.00000 0.00003 0.00008 0.00005 0.00005 0.00004 0.00004 0.00010 -0.00011 0.00023 -0.00002 -0.00002 -0.00006 -0.00003 -0.00019 0.00018 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00002 0.00004 -0.00004 0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00002 0.00010 -0.00002 -0.00008 0.00002 0.00007 -0.00009 -0.00001 0.00004 -0.00003 0.00002 -0.00008 0.00006 0.00003 -0.00001 -0.00002 0.00008 -0.00004 -0.00004 0.00009 -0.00002 0.00010 -0.00007 -0.00004 -0.00007 0.00000 0.00000 -0.00005 -0.00001 0.00004 0.00015 0.00033 0.00021 0.00038 0.00031 0.00048 -0.00038 -0.00037 -0.00039 -0.00058 -0.00057 -0.00059 -0.00051 -0.00050 -0.00052 0.00012 0.00013 0.00010 0.00012 0.00013 0.00010 0.00002 0.00004 0.00001 0.00030 0.00030 0.00030 0.00048 0.00048 0.00048 0.00055 0.00055 0.00055 -0.00002 -0.00026 -0.00018 -0.00042 -0.00009 -0.00015 0.00008 0.00002 -0.00015 -0.00012 0.00008 0.00010 0.00013 0.00016 -0.00010 -0.00007 -0.00001 0.00000 -0.00004 -0.00003 0.00007 0.00005 0.00004 0.00002 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00025 -0.00016 -0.00013 -0.00005 0.00003 0.00022 -0.00007 0.00005 0.00004 0.00001 0.00004 0.00002 0.00003 0.00000 0.00003 0.00004 0.00001 -0.00009 0.00001 0.00006 0.00003 -0.00005 0.00019 -0.00003 0.00000 0.00002 -0.00007 0.00002 -0.00010 0.00011 -0.00010 0.00008 0.00025 0.00000 -0.00008 -0.00004 -0.00005 -0.00009 -0.00013 0.00012 0.00002 0.00005 0.00004 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0.00001 0.00037 -0.00003 0.00007 0.00007 0.00003 0.00006 0.00003 0.00005 0.00003 0.00004 0.00008 0.00001 0.00000 0.00002 0.00007 0.00014 -0.00005 0.00025 -0.00003 0.00000 0.00005 0.00001 0.00007 -0.00005 0.00015 -0.00006 0.00018 0.00014 0.00023 -0.00010 -0.00005 -0.00011 -0.00011 -0.00032 0.00030 0.00002 0.00005 0.00002 0.00020 -0.00002 -0.00017 -0.00009 0.00007 0.00004 0.00003 -0.00008 -0.00008 0.00002 0.00004 0.00005 0.00006 -0.00003 -0.00018 0.00005 0.00007 -0.00016 0.00011 0.00023 -0.00001 -0.00022 -0.00009 0.00028 -0.00019 -0.00011 0.00024 -0.00013 0.00009 -0.00019 0.00010 0.00006 -0.00034 0.00028 0.00009 -0.00003 -0.00006 -0.00004 0.00019 -0.00005 -0.00022 0.00030 -0.00020 -0.00014 -0.00007 -0.00034 -0.00016 -0.00001 0.00039 0.00051 0.00057 0.00069 0.00050 0.00062 0.00054 0.00057 0.00060 0.00021 0.00023 0.00027 0.00044 0.00046 0.00049 0.00103 0.00107 0.00100 0.00132 0.00135 0.00128 0.00110 0.00113 0.00106 -0.00102 -0.00104 -0.00118 -0.00107 -0.00109 -0.00123 -0.00088 -0.00090 -0.00104 0.00237 0.00195 0.00225 0.00184 0.00026 -0.00017 0.00038 -0.00005 -0.00038 -0.00044 0.00002 -0.00004 0.00042 0.00012 0.00002 -0.00029 0.00002 0.00005 0.00007 0.00010 -0.00009 -0.00019 0.00022 0.00012 -0.00002 -0.00009 -0.00005 -0.00012 0.00005 0.00013 0.00015 0.00022 2.65618 2.76614 2.92932 2.94577 2.92778 2.94553 2.85427 2.57200 2.09073 2.08617 2.08981 2.08969 2.08925 2.08924 2.09005 2.09079 2.08624 2.68988 2.67727 2.06827 2.07151 2.65879 2.07037 2.67357 2.07087 2.67798 2.06806 2.67621 2.06803 2.09337 2.07869 2.09335 2.04916 1.91109 1.95652 1.90967 1.89474 1.89605 1.89478 2.05856 2.15650 2.06813 1.91698 1.94594 1.93782 1.88526 1.88669 1.88933 1.91285 1.94822 1.94795 1.88078 1.88073 1.89084 1.93725 1.91759 1.94549 1.88711 1.88926 1.88536 2.11234 2.11572 2.05446 2.13942 2.10811 2.03566 2.11880 2.08173 2.08259 2.12498 2.07972 2.07842 2.09264 2.11929 2.07124 2.08333 2.08346 2.11638 2.01357 2.17747 2.09213 1.94420 1.83558 1.94426 1.91378 1.91090 1.91375 -3.13597 -0.00064 -1.06752 -3.13950 1.07171 1.03291 -2.10908 3.13683 -0.00516 -1.04336 2.09784 -3.13082 -1.04169 1.06661 1.01125 3.10038 -1.07451 -1.04614 1.04299 -3.13190 3.14085 1.05858 -1.06030 -1.02896 -3.11123 1.05308 1.02924 -1.05304 3.11128 -1.06992 3.12695 1.03758 3.12769 1.04138 -1.04799 1.07033 -1.01598 -3.10535 -1.58258 1.59910 1.55939 -1.54211 0.00167 -3.14140 -3.14032 -0.00020 -3.10891 0.01927 -0.00605 3.12214 3.11032 -0.01901 0.00753 -3.12180 -0.00087 3.13435 -3.12905 0.00617 -0.00208 -3.13687 3.12727 -0.00753 -3.14100 0.00653 0.00679 -3.12886 -3.14014 -0.00508 -0.00548 3.12959 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000023 0.006805 0.001714 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.053302e-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 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 14 14 13 14 3 4 5 6 7 8 15 16 17 18 19 20 21 22 23 9 10 24 25 11 26 12 27 13 28 13 29 30 31 32 1.4057 1.4638 1.5502 1.5589 1.5493 1.5587 1.5102 1.3611 1.1063 1.1039 1.1059 1.1058 1.1056 1.1056 1.106 1.1064 1.1039 1.4234 1.4168 1.0945 1.0962 1.4069 1.0956 1.4147 1.0959 1.4171 1.0943 1.4162 1.0943 1.1078 1.0999 1.1078 -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 = 0.0001|-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 = 0.0001|-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 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 13 3 3 3 4 4 5 2 2 7 2 2 2 15 15 16 2 2 2 18 18 19 2 2 2 21 21 22 3 3 9 3 3 24 7 7 11 7 7 12 9 9 13 10 10 13 1 1 11 1 1 1 30 30 31 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 14 4 5 6 5 6 6 7 8 8 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 9 10 10 24 25 25 11 26 26 12 27 27 13 28 28 13 29 29 11 12 12 30 31 32 31 32 32 117.3981 109.4898 112.0875 109.4217 108.5635 108.6415 108.5692 117.9651 123.5412 118.4937 109.8318 111.493 111.0176 108.0187 108.1094 108.256 109.5942 111.6227 111.6076 107.7653 107.7625 108.3364 110.9937 109.8669 111.4648 108.1253 108.2571 108.0202 121.0243 121.2312 117.7057 122.5662 120.7863 116.6475 121.4033 119.2579 119.3344 121.7586 119.1455 119.0921 119.8942 121.4373 118.6675 119.3623 119.393 121.2434 115.3636 124.7616 119.8738 111.3965 105.1601 111.4005 109.6644 109.4692 109.6614 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 13 13 13 4 4 5 5 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 8 8 2 2 7 7 3 3 10 10 3 3 9 9 7 7 26 26 7 7 27 27 9 9 28 28 10 10 29 1 1 1 1 1 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 2 2 2 2 2 2 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 13 13 14 14 14 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 11 12 30 31 32 7 8 7 8 7 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 9 10 9 10 24 25 24 25 11 26 11 26 12 27 12 27 13 28 13 28 13 29 13 29 1 12 1 12 1 11 1 -179.6697 -0.0326 -61.1453 -179.8709 61.405 59.159 -120.8706 179.6946 -0.335 -59.8088 120.1615 -179.4138 -59.7166 61.078 57.9281 177.6253 -61.5801 -59.9646 59.7326 -179.4727 179.898 60.5909 -60.8078 -59.0306 -178.3377 60.2636 58.9081 -60.3991 178.2022 -61.2436 179.2209 59.5168 179.2646 59.7292 -59.975 61.3756 -58.1599 -177.864 -90.811 91.5099 89.2171 -88.462 0.0809 -179.9787 -179.9489 -0.0085 -178.1059 1.1292 -0.3474 178.8876 178.184 -1.096 0.4305 -178.8495 -0.0506 179.5823 -179.2851 0.3479 -0.1137 -179.7188 179.1667 -0.4385 -179.9647 0.3791 0.3922 -179.264 -179.9199 -0.298 -0.3223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:8,4,5,6,14,9,10,11,12,3,7,13,2,1/E:(2,3,4)(6,7)(8,9)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s9;s10;s1s11s12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.488901 0.000000 5.605244 1.540661 0.000000 6.481732 1.543530 2.536616 0.000000 7.956549 1.543802 2.537618 2.509144 0.000000 6.517856 1.548014 2.571265 2.484052 2.483891 0.000000 4.124986 2.599997 1.480258 3.118195 3.918033 3.158863 0.000000 6.300827 2.570675 1.345172 3.619363 2.895440 3.655363 2.389580 0.000000 3.658430 3.413835 2.467943 3.331167 4.726318 4.169709 1.382122 3.222625 0.000000 3.658528 3.414218 2.467612 4.140816 4.718200 3.381822 1.382120 3.222170 2.415873 0.000000 2.386631 4.655399 3.746881 4.481388 6.051462 5.142425 2.393593 4.465758 1.394808 2.789548 0.000000 2.386816 4.655698 3.746714 5.111988 6.045146 4.527130 2.393660 4.465498 2.789645 1.394828 2.415826 0.000000 1.361048 5.165657 4.244195 5.253718 6.612398 5.291431 2.763938 4.972039 2.416000 2.415842 1.394904 1.394708 0.000000 1.426788 7.238030 6.382441 7.415863 8.691024 7.013462 4.940650 7.054497 4.793219 4.103381 3.670767 2.708796 2.378164 0.000000 7.383494 2.190508 3.494895 1.096588 2.697532 2.747321 4.156719 4.518120 4.394910 5.064613 5.474976 6.025794 6.202725 8.272117 0.000000 5.654878 2.204695 2.860903 1.095441 3.481503 2.716578 2.891547 4.100247 2.886192 3.790053 3.792606 4.518635 4.519803 6.601978 1.760638 0.000000 6.725903 2.192123 2.755442 1.096217 2.817488 3.460676 3.380346 3.558057 3.290936 4.616816 4.508938 5.551142 5.506717 7.796880 1.766157 1.773797 0.000000 8.662740 2.189224 3.497019 2.739276 1.097028 2.698571 4.765592 3.986733 5.513561 5.508722 6.794279 6.790362 7.349688 9.379354 2.467432 3.721950 3.168055 0.000000 8.274545 2.201662 2.816622 3.483537 1.096257 2.754401 4.220647 2.862068 5.235248 4.795383 6.526995 6.179806 6.927726 8.879204 3.716957 4.355856 3.832786 1.760837 0.000000 8.283837 2.200150 2.814081 2.775044 1.096322 3.464269 4.224124 2.851432 4.811842 5.229639 6.195983 6.525779 6.935926 9.140012 3.029116 3.819690 2.639339 1.758137 1.781537 0.000000 6.783403 2.193983 2.805200 3.458510 2.775372 1.096253 3.440535 3.615585 4.665789 3.363881 5.602917 4.575928 5.565770 7.114460 3.767620 3.731429 4.334477 3.105844 2.594767 3.801196 0.000000 7.412559 2.197541 3.523284 2.749611 2.680344 1.096290 4.188025 4.551494 5.077394 4.445546 6.041238 5.520824 6.232730 7.898694 2.557078 3.074384 3.771340 2.428464 3.029709 3.694302 1.769634 0.000000 5.689222 2.204618 2.883618 2.717018 3.461951 1.095484 2.925916 4.123809 3.817232 2.929983 4.548468 3.834337 4.555703 6.138778 3.078929 2.488279 3.732306 3.693902 3.794521 4.345018 1.771057 1.762543 0.000000 7.382371 2.857532 2.138105 3.960935 2.568319 3.988577 3.413342 1.083273 4.215280 4.214899 5.506487 5.506258 6.049555 8.121556 4.688037 4.663390 3.832667 3.639121 2.355240 2.334632 3.876714 4.717151 4.679988 0.000000 5.981454 3.558455 2.126780 4.496548 3.981568 4.538367 2.582911 1.087071 3.248368 3.247638 4.296193 4.295728 4.733746 6.713624 5.469302 4.821598 4.354104 5.073696 3.881478 3.873232 4.422915 5.507673 4.851307 1.834324 0.000000 4.529684 3.473781 2.698209 3.088022 4.599896 4.528647 2.160848 3.309485 1.086508 3.405698 2.146054 3.876073 3.395284 5.762564 4.124816 2.809448 2.707049 5.353195 5.251573 4.464333 5.141984 5.320348 4.339195 4.146805 3.426382 0.000000 4.531102 3.472064 2.695951 4.507209 4.582650 3.141926 2.159974 3.307590 3.405246 1.086757 3.876247 2.147360 3.396041 4.718883 5.319511 4.318292 5.101350 5.341795 4.436626 5.234194 2.786660 4.188525 2.851153 4.144810 3.424850 4.311680 0.000000 2.634953 5.454212 4.616990 5.039651 6.809604 6.039644 3.378433 5.276369 2.150928 3.876153 1.086618 3.402768 2.158099 4.052350 5.985455 4.309836 4.910190 7.515037 7.375469 6.843860 6.588098 6.869956 5.440777 6.274820 5.071174 2.462997 4.962862 0.000000 2.693929 5.413721 4.578026 5.987396 6.753247 5.039867 3.351857 5.235600 3.872625 2.110996 3.423030 1.084735 2.192425 2.408936 6.834930 5.396594 6.518809 7.462529 6.768868 7.327807 4.921649 5.993915 4.310993 6.230280 5.035498 4.959115 2.405375 4.334037 0.000000 2.093751 7.029871 6.368266 7.219021 8.499960 6.587140 4.989705 7.178711 5.013637 4.032019 4.033125 2.717884 2.718654 1.095297 7.979829 6.373083 7.739906 9.094380 8.681499 9.061213 6.682051 7.391357 5.640236 8.216096 6.983216 6.017777 4.514026 4.530878 2.227960 0.000000 2.038910 8.258419 7.412779 8.338824 9.728822 8.044983 5.952335 8.076259 5.664874 5.183092 4.425087 3.788831 3.273130 1.094994 9.178227 7.473963 8.682422 10.403381 9.949902 10.151905 8.181560 8.899948 7.137646 9.150745 7.697818 6.565785 5.813767 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2.830995 2.157314 3.949068 2.539807 3.940604 3.491902 1.094470 4.352637 4.346982 5.661688 5.666072 6.220716 8.436099 4.707006 4.607180 3.829744 3.624251 2.307330 2.319609 3.814606 4.701948 4.597448 0.000000 6.193438 3.565240 2.140397 4.506350 3.995441 4.501003 2.670564 1.096160 3.381329 3.369029 4.452898 4.452049 4.906207 7.014987 5.499526 4.759026 4.403515 5.093660 3.882329 3.888337 4.395613 5.496118 4.750664 1.864290 0.000000 4.550638 3.537844 2.758178 3.108897 4.682771 4.549214 2.179657 3.412170 1.095616 3.425800 2.165646 3.919255 3.433735 5.854311 4.151964 2.693883 2.827603 5.419970 5.340122 4.551104 5.205382 5.316135 4.302378 4.260622 3.527865 0.000000 4.661953 3.545411 2.753949 4.549723 4.695432 3.126348 2.172655 3.399032 3.426376 1.095876 3.911475 2.170197 3.432732 4.956402 5.322655 4.298654 5.200191 5.434367 4.568580 5.348811 2.856952 4.170402 2.701822 4.251027 3.507185 4.335070 0.000000 2.563081 5.585934 4.739242 5.133373 6.952820 6.116619 3.465751 5.440943 2.187003 3.909868 1.094348 3.434722 2.166513 4.023427 6.050268 4.300101 5.102789 7.636139 7.526518 6.987239 6.723927 6.902316 5.456437 6.449192 5.241052 2.514514 5.005555 0.000000 2.793871 5.573248 4.722224 6.102409 6.940827 5.126510 3.454480 5.417579 3.917850 2.172182 3.452350 1.094314 2.193339 2.589965 6.892774 5.443268 6.704476 7.625143 6.977113 7.512687 5.102131 6.043350 4.291143 6.425092 5.215555 5.013357 2.484592 4.347596 0.000000 2.133795 7.326440 6.639317 7.448940 8.818789 6.847845 5.208874 7.483367 5.125697 4.227280 4.095397 2.874470 2.775465 1.107793 8.142154 6.542647 8.030663 9.386789 9.031966 9.362637 7.048149 7.592940 5.831876 8.533601 7.281388 6.127816 4.749922 4.525293 2.383605 0.000000 2.048078 8.502042 7.639181 8.496914 9.993073 8.268776 6.139503 8.345914 5.718964 5.370167 4.433426 3.962849 3.329615 1.099914 9.277914 7.558366 8.897484 10.640972 10.257129 10.388403 8.521191 9.066555 7.293607 9.434820 7.971509 6.598691 6.053038 4.491677 3.683720 1.804737 0.000000 2.133838 7.644785 6.630528 7.949201 9.045232 7.392553 5.211491 7.176085 5.125107 4.229917 4.093397 2.877664 2.777364 1.107785 8.803654 7.159400 8.379164 9.783769 9.145643 9.470721 7.449366 8.302009 6.519370 8.242124 6.720071 6.122087 4.747603 4.517926 2.383115 1.808989 1.804698 0.000000 1.6440585 0.3224599 0.3181338 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= 173 173 173 173 173 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 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= 7260 NPrTT= 36394 LenC2= 6714 LenP2D= 22624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.33D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.252139112461 -580.358905311728 -0.106766199267 -580.545496076502 -0.186590764774 -580.546364608676 -0.000868532175 -580.563378311813 -0.017013703137 -580.564075500552 -0.000697188739 -580.564107423662 -0.000031923109 -580.564116843474 -0.000009419812 -580.564052444188 0.000064399286 -580.564052569781 -0.000000125593 -580.564052662499 -0.000000092718 -580.564052719675 -0.000000057175 -580.564052728773 -0.000000009098 -580.564052729211 -0.000000000439 -580.564052729277 -0.000000000066 -580.564052729280 -0.000000000003 -580.564052729 16 5.783591324340e+02 -3.116868696799e+03 1.074483783904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54119597e-01 -6.54864594e-01 8.07499868e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 6 6 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 -0.024305707 0.021730534 -0.016966447 0.011429958 -0.002485818 0.000273368 0.003562762 -0.005426132 -0.005123867 -0.001490009 0.005873224 -0.001622147 0.002045904 0.002138159 -0.001081970 -0.007582594 -0.001645170 0.005416171 0.035342256 -0.005979579 0.000144685 0.012100214 0.004075339 0.009537148 -0.016139291 0.012111601 -0.010250382 -0.012158857 -0.009754809 0.002325048 -0.004713669 0.016365538 -0.009400932 0.008720201 -0.016538124 0.011332693 0.007189350 -0.010718157 0.006904921 -0.019010290 -0.005073988 -0.001143850 0.005232533 -0.003699928 -0.002242734 -0.006390709 -0.000360624 -0.000657595 0.000694739 0.006646241 0.000254825 0.001879845 -0.003074418 -0.005377856 -0.000277602 -0.001820871 0.005926065 0.000882105 0.006065610 0.002193890 0.000418115 -0.003748878 0.005586307 0.005494819 0.000391187 -0.003813899 -0.006465873 -0.000336912 -0.001542053 0.008509015 0.000351584 0.002230762 -0.005390435 0.001997666 0.002381880 0.004427644 0.002872034 -0.000589681 0.004547461 -0.002469203 0.002359770 -0.005506634 0.002856105 -0.002391784 -0.007040445 -0.002055339 -0.000022988 0.004630445 -0.008173550 0.000849808 -0.003801134 0.004328404 -0.003177892 0.003165882 -0.004441724 0.007688734 0.035342256 0.008125990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.578739130361 -580.578764070779 -0.000024940418 -580.578763985218 0.000000085561 -580.578764117667 -0.000000132449 -580.578764129570 -0.000000011903 -580.578764131202 -0.000000001633 -580.578764131453 -0.000000000251 -580.578764131454 -0.000000000001 -580.578764131455 -0.000000000001 -580.578764131 9 5.774657903245e+02 -3.087028767069e+03 1.060127922206e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 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 -18.789397 -9.960534 -9.949464 -9.915349 -9.906879 -9.905335 -9.903913 -9.903509 -9.902088 -9.898962 -9.881002 -9.877450 -9.877064 -9.876608 -0.964517 -0.777253 -0.744722 -0.693036 -0.675595 -0.658149 -0.625910 -0.608962 -0.606783 -0.548914 -0.542236 -0.516884 -0.480305 -0.457271 -0.425305 -0.421707 -0.410568 -0.402612 -0.395261 -0.382486 -0.376332 -0.371126 -0.367456 -0.356284 -0.334461 -0.334157 -0.324509 -0.320088 -0.312876 -0.311313 -0.285045 -0.282428 -0.276286 -0.270311 -0.264843 -0.224561 -0.214833 -0.187458 -0.035776 -0.022666 -0.015844 0.045759 0.084975 0.093414 0.094325 0.099985 0.116323 0.123884 0.126236 0.128379 0.145037 0.149152 0.151489 0.155199 0.161678 0.168020 0.169059 0.171917 0.176598 0.183670 0.185916 0.193835 0.201054 0.205285 0.208054 0.222963 0.228475 0.233429 0.237111 0.250104 0.254631 0.283195 0.285013 0.293522 0.298890 0.302336 0.302805 0.318457 0.330656 0.335274 0.345237 0.352704 0.358772 0.370718 0.376856 0.379913 0.384007 0.395208 0.403191 0.416589 0.420420 0.424446 0.432368 0.436581 0.439341 0.449266 0.463508 0.485031 0.502819 0.532430 0.540013 0.541665 0.564722 0.583581 0.597820 0.619003 0.621898 0.641230 0.653917 0.661072 0.689587 0.698194 0.756683 0.784412 0.796436 0.810676 0.862608 0.887470 0.909285 0.919239 0.944933 0.960283 0.969791 0.992198 1.022966 1.041287 1.046881 1.051023 1.051940 1.077973 1.096707 1.098074 1.113450 1.144042 1.145873 1.172285 1.185424 1.193704 1.211383 1.228094 1.250859 1.290736 1.300299 1.363893 1.371191 1.395436 1.505353 1.787633 22.309512 22.497606 22.513733 22.577886 22.583958 22.593612 22.638911 22.642903 22.655400 22.712880 22.717287 22.721972 22.798178 41.561953 29.116546 15.957157 15.958370 15.960642 15.955783 15.954220 15.954660 15.954606 15.954840 15.954456 15.955115 15.956326 15.956416 15.956428 2.538720 1.498367 1.420476 1.588265 1.590055 1.600377 1.566967 1.334496 1.443756 1.460512 1.533522 1.446037 1.240237 1.591303 1.329180 1.087697 1.155260 1.158973 1.207572 0.993025 1.164111 1.193079 1.276918 1.174612 1.052975 1.036309 1.133669 1.294926 1.159941 1.352105 1.329304 1.331215 1.891332 1.454132 1.527957 1.132321 1.199714 1.697914 1.373755 1.634159 1.439834 1.875832 1.129779 1.184583 1.158207 1.544847 1.193843 1.067394 1.182453 1.045791 1.220309 1.385602 1.314727 1.209076 1.225727 1.229258 1.185806 0.801138 1.327529 1.185435 1.316558 1.246810 1.294991 1.250689 1.112412 1.311086 1.236361 1.183877 1.322990 1.431277 1.430428 1.757022 1.223513 1.306545 2.076629 1.196920 1.303984 1.600209 1.498971 1.463421 1.362854 1.860029 2.016486 1.885787 1.492221 1.506505 1.456356 1.050689 2.001544 2.271285 2.375067 2.289679 1.710314 1.813142 1.700869 2.446162 2.369781 1.865827 2.047320 1.600798 2.057829 1.871136 2.781298 1.693103 2.146026 2.429747 2.470327 2.143795 2.300262 2.395389 1.907305 2.511392 2.554979 2.563369 2.550040 2.427303 2.908721 3.084948 2.816821 2.839878 2.974517 3.008083 2.996858 3.055675 2.940344 2.796710 2.543182 2.811302 2.891875 2.832031 2.778923 2.633563 2.756350 2.736212 2.640358 2.750732 2.754059 2.657243 2.671153 2.631632 2.699084 2.749503 2.608292 2.714014 2.760392 3.267740 2.989367 5.386570 57.407810 57.409045 57.390644 57.406904 57.401054 57.399296 57.391670 57.397785 57.392823 57.394184 57.398416 57.397898 57.385775 105.841527 5.774657903245D+02 PT1304.300S 2017-07-15T00:42:21.000+02:00 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 C C H H H H H H H H H H H H H H H H H H -0.239098 0.155752 0.403034 -0.738648 -0.750614 -0.734977 0.280696 -0.754930 -0.366829 -0.417834 -0.373589 -0.393717 0.340771 -0.565095 0.217286 0.233929 0.217981 0.213742 0.220445 0.220487 0.216187 0.217657 0.231660 0.238391 0.232555 0.252351 0.247505 0.251486 0.249354 0.222118 0.249502 0.222441 0.00000 -9.90534 -9.90391 -9.90351 -9.90209 -9.89896 -9.88100 -9.87745 -9.87706 -9.87661 -0.96452 -0.77725 -0.74472 -0.69304 -0.67560 -0.65815 -0.62591 -0.60896 -0.60678 -0.54891 -0.54224 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13233 0.85936 0.94532 0.90187 0.99687 1.15704 1.27458 0.20463 0.34324 0.45375 1.17441 0.81397 0.72693 0.53000 0.85225 0.85118 0.85258 -0.01140 0.01620 0.04423 1.17448 0.81388 0.75522 0.42884 0.88053 0.78308 0.88411 -0.21171 0.14726 -0.04285 1.17427 0.81425 0.72467 0.70785 0.92700 0.90618 0.86510 0.23026 0.21161 0.16252 1.17426 0.81425 0.72370 0.71100 0.86643 0.91918 0.91630 0.15464 0.23321 0.22395 1.17427 0.81425 0.72473 0.70718 0.92582 0.85549 0.91672 0.22650 0.14114 0.23777 1.17435 0.81391 0.74711 0.48251 0.89887 0.88262 0.81822 -0.10453 -0.09007 0.13689 1.17441 0.81413 0.74621 0.65232 0.93829 0.79519 0.88864 0.27385 0.27339 0.17708 1.17441 0.81400 0.75330 0.54702 0.91567 0.89365 0.79653 0.05630 0.18440 0.21301 1.17440 0.81396 0.75116 0.56534 0.90862 0.89202 0.80501 0.05251 0.17781 0.23411 1.17434 0.81410 0.74868 0.54562 0.91731 0.88915 0.82156 0.06980 0.15081 0.23490 1.17431 0.81411 0.74498 0.53005 0.91801 0.89118 0.82849 0.07011 0.16050 0.23492 1.17448 0.81403 0.77576 0.32455 0.75955 0.92799 0.83896 -0.03681 -0.03525 0.13485 1.17435 0.81432 0.74814 0.68601 0.87404 0.81714 0.94386 0.17617 0.12050 0.18370 0.51100 0.27808 0.51179 0.25098 0.51107 0.27489 0.51116 0.27864 0.51122 0.27233 0.51115 0.27154 0.51108 0.27549 0.51097 0.27781 0.51186 0.25155 0.51566 0.24935 0.51202 0.26078 0.51597 0.24157 0.51597 0.24546 0.51181 0.23892 0.51580 0.24564 0.51184 0.26837 0.51318 0.24246 0.51177 0.26826 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 C C H H H H H H H H H H H H H H H H H H -0.269012 0.149653 0.387154 -0.723712 -0.736910 -0.723861 0.240135 -0.733505 -0.348292 -0.374937 -0.366272 -0.366678 0.321904 -0.538225 0.210924 0.237229 0.214035 0.210202 0.216448 0.217304 0.213424 0.211222 0.236594 0.234990 0.227198 0.242466 0.238573 0.249265 0.238561 0.219793 0.244360 0.219969 0.00000 -1.92051398e-01 -6.35948958e-01 1.04684709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4881 -1.6164 0.2661 1.7094 -75.4655 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-0.000016904 -0.000024927 0.000002279 -0.000004543 0.000004609 0.000005982 -0.000012831 0.000014210 -0.000007702 -0.000009314 0.000010093 -0.000015468 -0.000002699 0.000003980 0.000008101 0.000002684 -0.000006034 -0.000006446 0.000009544 0.000009395 -0.000008570 -0.000009738 -0.000031038 -0.000008365 0.000011417 -0.000011691 0.000024868 0.000015271 -0.000007279 0.000016028 0.000018339 -0.000024205 0.000012225 -0.000006577 -0.000019232 -0.000010397 -0.000000277 0.000011869 0.000017542 -0.000010219 0.000008494 -0.000024291 0.000014597 -0.000011372 0.000010193 -0.000008753 -0.000040134 -0.000006083 0.000000142 -0.000009487 0.000015238 -0.000001785 172.13849999999996 AuxInfo=1/0/N:8,4,5,6,14,9,10,11,12,3,7,13,2,1/E:(2,3,4)(6,7)(8,9)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s9;s10;s1s11s12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000140948 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H18O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:8,4,5,6,14,9,10,11,12,3,7,13,2,1/E:(2,3,4)(6,7)(8,9)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s9;s10;s1s11s12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4005.inp" -scrdir="/scratch/" chk=000140948-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 000140948 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 12 12 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 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 0 0 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 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| 0.000268 0.000059 0.091490 0.030568 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.011840e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 868.8562833056 176 408 176 52 52 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 0 172.13849999999996 AuxInfo=1/0/N:8,4,5,6,14,9,10,11,12,3,7,13,2,1/E:(2,3,4)(6,7)(8,9)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s9;s10;s1s11s12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.660449 0.000000 5.766594 1.550245 0.000000 6.589567 1.558906 2.538908 0.000000 8.142154 1.549279 2.570946 2.523534 0.000000 6.646862 1.558703 2.537675 2.532418 2.523459 0.000000 4.257289 2.622928 1.510216 3.106342 3.967504 3.110992 0.000000 6.504479 2.566595 1.361058 3.622609 2.900528 3.616524 2.468690 0.000000 3.687888 3.497955 2.553970 3.367041 4.830539 4.190470 1.423420 3.353994 0.000000 3.765244 3.501586 2.550817 4.185615 4.836835 3.381028 1.416751 3.346115 2.430739 0.000000 2.385548 4.764802 3.851844 4.545419 6.174426 5.192495 2.468284 4.614564 1.406894 2.815703 0.000000 2.500324 4.775416 3.858611 5.192720 6.187486 4.565762 2.473510 4.617688 2.823733 1.414659 2.452156 0.000000 1.405693 5.293161 4.364736 5.338434 6.756445 5.349497 2.854907 5.136123 2.444372 2.443668 1.417124 1.416184 0.000000 1.463796 7.512453 6.641144 7.616649 8.988200 7.247270 5.158978 7.355010 4.895031 4.303558 3.724696 2.889953 2.452021 0.000000 7.438542 2.196445 3.502882 1.106329 2.740340 2.764530 4.123946 4.543099 4.412803 5.068148 5.504809 6.053307 6.237863 8.413089 0.000000 5.682147 2.215819 2.798244 1.103916 3.501624 2.786855 2.782721 4.043310 2.790667 3.751749 3.749926 4.522643 4.517127 6.725966 1.788338 0.000000 6.908278 2.211269 2.802978 1.105860 2.788528 3.509556 3.451267 3.590921 3.425216 4.733615 4.667910 5.712358 5.681153 8.063256 1.790940 1.790643 0.000000 8.821058 2.184508 3.522329 2.742940 1.105786 2.741901 4.793179 3.997600 5.595086 5.602299 6.892863 6.906337 7.467039 9.649163 2.493894 3.754610 3.119411 0.000000 8.486600 2.210178 2.849461 3.506224 1.105568 2.785080 4.281520 2.854973 5.348565 4.931015 6.661501 6.336624 7.085433 9.210411 3.761027 4.381589 3.817421 1.786357 0.000000 8.455086 2.209974 2.850934 2.783736 1.105552 3.505949 4.279546 2.861992 4.919903 5.350511 6.318101 6.669855 7.079746 9.419185 3.097286 3.815427 2.591718 1.786312 1.792640 0.000000 7.006080 2.210887 2.802537 3.509521 2.786452 1.105995 3.461237 3.581301 4.745645 3.449623 5.720443 4.699115 5.702552 7.454732 3.782128 3.813199 4.380710 3.115094 2.590875 3.816148 0.000000 7.486774 2.196754 3.502270 2.763054 2.742748 1.106378 4.126385 4.539474 5.067874 4.425248 6.048278 5.522603 6.245027 8.077393 2.532968 3.120102 3.782057 2.495398 3.102510 3.762286 1.791268 0.000000 5.748039 2.215306 2.794700 2.788377 3.501435 1.103947 2.785272 4.035002 3.758902 2.799848 4.525612 3.766291 4.528317 6.293355 3.125486 2.587309 3.813305 3.754847 3.815528 4.381055 1.790790 1.788419 0.000000 7.594499 2.830995 2.157315 3.949068 2.539807 3.940604 3.491902 1.094470 4.352637 4.346983 5.661688 5.666072 6.220716 8.436099 4.707006 4.607180 3.829744 3.624251 2.307330 2.319609 3.814606 4.701948 4.597448 0.000000 6.193438 3.565241 2.140398 4.506350 3.995442 4.501003 2.670564 1.096161 3.381329 3.369029 4.452899 4.452049 4.906207 7.014987 5.499527 4.759026 4.403516 5.093660 3.882330 3.888337 4.395614 5.496118 4.750665 1.864290 0.000000 4.550639 3.537843 2.758178 3.108897 4.682770 4.549214 2.179657 3.412170 1.095616 3.425801 2.165646 3.919255 3.433735 5.854311 4.151964 2.693882 2.827602 5.419970 5.340122 4.551104 5.205382 5.316134 4.302378 4.260622 3.527865 0.000000 4.661952 3.545411 2.753949 4.549723 4.695432 3.126348 2.172655 3.399032 3.426375 1.095875 3.911475 2.170197 3.432731 4.956401 5.322656 4.298654 5.200192 5.434367 4.568581 5.348811 2.856952 4.170402 2.701823 4.251027 3.507185 4.335069 0.000000 2.563082 5.585933 4.739241 5.133373 6.952820 6.116619 3.465750 5.440943 2.187003 3.909867 1.094347 3.434723 2.166514 4.023427 6.050268 4.300101 5.102788 7.636139 7.526518 6.987238 6.723927 6.902315 5.456437 6.449191 5.241051 2.514513 5.005554 0.000000 2.793871 5.573248 4.722224 6.102409 6.940827 5.126511 3.454481 5.417579 3.917850 2.172182 3.452350 1.094314 2.193338 2.589964 6.892775 5.443269 6.704477 7.625144 6.977114 7.512687 5.102131 6.043350 4.291144 6.425092 5.215555 5.013357 2.484592 4.347597 0.000000 2.133795 7.326440 6.639317 7.448941 8.818789 6.847845 5.208874 7.483367 5.125697 4.227280 4.095398 2.874471 2.775465 1.107793 8.142155 6.542648 8.030663 9.386789 9.031967 9.362638 7.048149 7.592940 5.831876 8.533601 7.281389 6.127817 4.749922 4.525294 2.383606 0.000000 2.048078 8.502042 7.639181 8.496914 9.993072 8.268776 6.139503 8.345914 5.718964 5.370166 4.433426 3.962849 3.329615 1.099915 9.277914 7.558367 8.897484 10.640972 10.257129 10.388403 8.521190 9.066554 7.293607 9.434820 7.971508 6.598691 6.053038 4.491678 3.683720 1.804737 0.000000 2.133838 7.644785 6.630528 7.949201 9.045233 7.392553 5.211491 7.176086 5.125107 4.229917 4.093398 2.877665 2.777364 1.107784 8.803655 7.159401 8.379164 9.783770 9.145643 9.470721 7.449366 8.302009 6.519371 8.242125 6.720072 6.122087 4.747602 4.517927 2.383115 1.808989 1.804697 0.000000 C13H18O 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 0 172.13849999999996 AuxInfo=1/0/N:8,4,5,6,14,9,10,11,12,3,7,13,2,1/E:(2,3,4)(6,7)(8,9)/CRV:1.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:32OCC3CCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s7;s7;s9;s10;s1s11s12;s1;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s10;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6440585 0.3224599 0.3181338 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= 7260 NPrTT= 36394 LenC2= 6714 LenP2D= 22624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 7.33D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 174 174 174 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -580.289554670945 -580.387836486879 -0.098281815934 -580.562701303653 -0.174864816774 -580.562098815231 0.000602488422 -580.577751935168 -0.015653119938 -580.578641965542 -0.000890030373 -580.578689029441 -0.000047063900 -580.578697511291 -0.000008481849 -580.578784557122 -0.000087045832 -580.578784660936 -0.000000103814 -580.578784790528 -0.000000129591 -580.578784852514 -0.000000061986 -580.578784864200 -0.000000011686 -580.578784864917 -0.000000000718 -580.578784864952 -0.000000000034 -580.578784864965 -0.000000000013 -580.578784865 16 5.774657141216e+02 -3.087028610503e+03 1.060127828211e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095555. 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= 15576 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= 6.51D-15 1.01D-09 XBig12= 2.81D+02 1.11D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.51D-15 1.01D-09 XBig12= 8.35D+01 2.20D+00. 96 vectors produced by pass 2 Test12= 6.51D-15 1.01D-09 XBig12= 4.07D-01 7.67D-02. 96 vectors produced by pass 3 Test12= 6.51D-15 1.01D-09 XBig12= 1.59D-04 1.52D-03. 49 vectors produced by pass 4 Test12= 6.51D-15 1.01D-09 XBig12= 1.20D-08 8.16D-06. 3 vectors produced by pass 5 Test12= 6.51D-15 1.01D-09 XBig12= 7.19D-13 6.49D-08. 1 vectors produced by pass 6 Test12= 6.51D-15 1.01D-09 XBig12= 3.53D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 437 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.975 5.019 125.483 -11.292 3.476 113.279 305.681 6.221 243.409 -31.721 15.434 198.291 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1662.300S 2017-07-15T00:49:22.000+02:00 -18.78940 -9.96054 -9.94947 -9.91536 -9.90688 -9.90534 -9.90391 -9.90351 -9.90209 -9.89896 -9.88100 -9.87745 -9.87707 -9.87661 -0.96452 -0.77725 -0.74472 -0.69304 -0.67560 -0.65815 -0.62591 -0.60896 -0.60678 -0.54891 -0.54224 -0.51688 -0.48030 -0.45727 -0.42531 -0.42171 -0.41057 -0.40261 -0.39526 -0.38248 -0.37633 -0.37113 -0.36746 -0.35629 -0.33447 -0.33416 -0.32451 -0.32009 -0.31288 -0.31132 -0.28504 -0.28243 -0.27629 -0.27031 -0.26485 -0.22456 -0.21483 -0.18746 -0.03578 -0.02267 -0.01584 0.04576 0.08498 0.09341 0.09432 0.09998 0.11632 0.12389 0.12624 0.12838 0.14504 0.14916 0.15149 0.15521 0.16168 0.16802 0.16906 0.17192 0.17659 0.18368 0.18592 0.19384 0.20105 0.20529 0.20807 0.22296 0.22847 0.23343 0.23711 0.25011 0.25464 0.28318 0.28501 0.29352 0.29890 0.30233 0.30281 0.31844 0.33066 0.33528 0.34524 0.35269 0.35877 0.37071 0.37685 0.37991 0.38400 0.39521 0.40318 0.41658 0.42041 0.42442 0.43234 0.43660 0.43933 0.44925 0.46350 0.48503 0.50278 0.53234 0.54000 0.54164 0.56471 0.58358 0.59782 0.61900 0.62191 0.64122 0.65392 0.66108 0.68961 0.69820 0.75668 0.78440 0.79643 0.81067 0.86260 0.88746 0.90930 0.91924 0.94493 0.96029 0.96979 0.99220 1.02297 1.04129 1.04687 1.05101 1.05193 1.07798 1.09670 1.09807 1.11343 1.14404 1.14588 1.17228 1.18541 1.19372 1.21138 1.22810 1.25085 1.29074 1.30029 1.36389 1.37120 1.39543 1.50535 1.78763 22.30951 22.49761 22.51373 22.57789 22.58396 22.59362 22.63891 22.64290 22.65540 22.71288 22.71729 22.72198 22.79818 41.56195 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 C C H H H H H H H H H H H H H H H H H H -0.269002 0.149584 0.387362 -0.723794 -0.736944 -0.723726 0.239771 -0.733599 -0.348240 -0.374739 -0.366292 -0.366579 0.321841 -0.538250 0.210953 0.237247 0.214053 0.210198 0.216461 0.217286 0.213413 0.211223 0.236590 0.234977 0.227215 0.242461 0.238558 0.249274 0.238558 0.219800 0.244365 0.219974 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 O C C C C C C C C C C C C C -0.269002 0.149584 0.387362 -0.061541 -0.093000 -0.062501 0.239771 -0.271407 -0.105778 -0.136181 -0.117018 -0.128021 0.321841 0.145889 0.00000 2.02928369e-01 6.39603561e-01 -4.41941108e-02 1.93974508e+02 5.01917408e+00 1.25482554e+02 -1.12918801e+01 3.47637141e+00 1.13278521e+02 -5.9506 0.0002 0.0005 0.0007 3.3578 7.4634 19.3348 50.7657 57.3540 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 11.2452 50.7139 57.3208 106.1253 134.3044 182.8829 206.7331 231.9457 246.4057 262.3792 272.2208 285.4166 309.7950 311.6263 361.8931 372.1810 388.6953 410.5476 450.8414 458.5320 525.9252 557.4035 616.4030 630.9889 684.6517 720.1120 732.3137 745.4477 799.1509 814.0197 836.3967 881.2397 920.4929 931.6708 935.8176 938.3844 943.9698 962.9042 988.6466 1002.9254 1022.2396 1023.8271 1088.2909 1107.4899 1111.9353 1156.2261 1177.4121 1205.0090 1208.3034 1218.9573 1226.7486 1295.8393 1299.0891 1353.4693 1371.3108 1373.5894 1396.7223 1408.8332 1420.1267 1436.0026 1458.0371 1466.6231 1469.5006 1471.9942 1473.8649 1479.4201 1485.0501 1497.0968 1501.1480 1571.8769 1616.3877 1638.7145 2956.9830 2972.3555 2972.8011 2977.7449 3043.3567 3064.5374 3066.6807 3073.5190 3074.3362 3082.4540 3085.6854 3098.0469 3123.3183 3132.7084 3136.7521 3158.6530 3166.1325 3199.2599 3.3632 2.9319 3.7083 3.6404 3.5523 2.9526 1.4995 1.6227 1.4528 2.0699 1.1565 2.0765 1.7208 1.6250 2.6252 2.2426 3.1332 2.9653 3.3966 3.2662 3.4970 2.5895 6.4362 3.8112 5.1269 1.0549 4.0839 3.4383 4.0460 1.3377 1.5467 2.0180 1.7417 1.6152 1.3535 1.3493 1.2023 1.3377 8.6003 2.7677 1.3762 1.3815 1.9232 1.3619 1.2612 1.3417 1.2550 2.9159 2.4569 2.9715 3.2208 1.7481 2.0640 5.3046 1.1913 1.2042 1.2207 3.6465 1.2079 1.1698 1.0496 1.0502 1.0484 1.0758 1.0616 1.0584 1.0514 2.3089 1.0675 7.2706 6.0750 5.4666 1.0331 1.0346 1.0348 1.0357 1.1038 1.1004 1.0997 1.1000 1.0986 1.0994 1.0988 1.0622 1.0990 1.0883 1.0884 1.0950 1.0963 1.1136 0.0003 0.0044 0.0072 0.0242 0.0378 0.0582 0.0378 0.0514 0.0520 0.0840 0.0505 0.0997 0.0973 0.0930 0.2026 0.1830 0.2789 0.2945 0.4068 0.4046 0.5699 0.4740 1.4408 0.8940 1.4159 0.3223 1.2904 1.1257 1.5224 0.5222 0.6375 0.9233 0.8695 0.8260 0.6984 0.7000 0.6312 0.7308 4.9527 1.6402 0.8473 0.8532 1.3420 0.9842 0.9187 1.0568 1.0251 2.4946 2.1135 2.6014 2.8557 1.7295 2.0523 5.7253 1.3199 1.3386 1.4030 4.2643 1.4353 1.4213 1.3146 1.3310 1.3339 1.3733 1.3588 1.3649 1.3662 3.0490 1.4173 10.5842 9.3517 8.6492 5.3221 5.3855 5.3880 5.4107 6.0234 6.0886 6.0935 6.1225 6.1179 6.1547 6.1641 6.0066 6.3164 6.2925 6.3098 6.4368 6.4749 6.7156 0.6450 0.0726 0.9422 4.5188 1.1940 1.9308 0.7696 0.8045 0.9525 0.1969 0.1219 1.6029 0.6450 0.7017 0.1565 0.4536 0.6055 0.0187 0.4449 0.7863 11.6978 18.3034 0.6410 10.6529 7.9413 0.1365 6.3697 3.8499 1.5994 20.0617 54.3024 2.9075 0.0050 2.7636 56.4300 2.2256 0.1950 0.3897 43.0131 12.9060 0.5145 0.0261 15.1646 12.9742 0.2519 0.0638 73.7468 7.0065 33.2141 1.7538 178.2008 1.8819 1.8783 6.6448 22.2451 14.2781 27.0393 3.7925 5.0228 9.5231 0.0075 13.1186 1.7443 31.9501 30.7932 11.2729 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