Gaussian 09 GINC-KIMIK2020 CBGUSER 000166259 EM64L-G09RevD.01 10-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 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,9,8,6,7,4,5,11,10,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,11.3,13.1/rA:32OO1CCCCCCC2C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1s2;s10;s11;s11;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28848.inp" -scrdir="/scratch/" chk=000166259.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 000166259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 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 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 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 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 3 10 10 4 5 9 6 15 16 7 17 18 8 19 20 8 21 22 23 24 14 11 12 13 25 26 27 28 29 30 31 32 1.4294 1.367 1.224 1.5366 1.5374 1.4732 1.53 1.0983 1.0979 1.5296 1.0917 1.1003 1.5252 1.096 1.0968 1.5253 1.0964 1.0962 1.0957 1.0971 1.2005 1.5187 1.5241 1.5264 1.0973 1.0947 1.0956 1.0955 1.095 1.0954 1.0956 1.0648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 2 10 10 10 12 12 13 11 11 11 26 26 27 11 11 11 29 29 30 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 4 5 9 5 9 9 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 2 11 11 12 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 115.5761 107.8897 109.096 108.7058 110.8067 109.972 110.3063 112.3332 110.1828 110.1895 108.8773 108.2222 106.8617 112.263 115.4707 108.5 108.0212 107.6399 104.408 111.6446 109.5196 109.705 109.5962 109.4824 106.7702 111.589 109.8993 109.4551 109.7001 109.3047 106.7704 111.6328 109.6749 109.4062 109.663 109.4298 106.9173 125.6986 109.4906 124.8088 109.728 110.7731 108.235 110.9824 109.5356 107.5141 110.9733 111.2777 110.7859 108.2705 108.008 107.3805 110.8273 110.7228 111.4817 108.0789 108.0598 107.5276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 A61 A62 3 9 3 9 9 14 9 14 14 32 14 32 2 30 2 30 -1 -1 -2 -2 179.9861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9647 179.9897 179.9862 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 10 10 10 3 3 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 2 2 2 10 10 10 13 13 13 25 25 25 10 10 10 12 12 12 25 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 10 10 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 5 9 2 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 12 13 25 12 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 -179.2224 60.3299 -59.9982 0.0024 -179.5029 -66.2168 172.2045 54.5305 53.1513 -68.4274 173.8986 175.3667 53.788 -63.8859 65.3592 -59.0628 -175.8075 -53.2812 -177.7032 65.5521 -175.3013 60.2767 -56.468 -54.1834 -175.7515 67.3678 68.1378 -53.4303 -170.311 -176.0576 62.3744 -54.5064 54.4333 -67.4902 175.5538 -177.1156 60.9608 -55.9951 -64.9044 173.172 56.2161 54.5392 176.2904 -66.7342 176.0629 -62.1859 54.7895 -67.1408 54.6104 171.5858 -54.6769 -176.435 66.5828 67.3616 -54.3965 -171.3787 -175.8848 62.3571 -54.6251 89.0885 -148.0312 -30.395 -90.4222 32.4581 150.0943 -178.919 60.4444 -58.9428 58.3245 -62.3121 178.3007 -60.2355 179.1279 59.7407 176.2842 56.3565 -63.308 -61.5656 178.5067 58.8422 58.2081 -61.7196 178.6159 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 192 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= 6878 LenP2D= 23279. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.41D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00224 0.00264 0.00541 0.00564 0.00685 0.01244 0.01714 0.02167 0.02252 0.03167 0.03576 0.03881 0.03935 0.04224 0.04283 0.04480 0.04594 0.04836 0.04913 0.05044 0.05103 0.05361 0.05509 0.05571 0.05599 0.05729 0.05834 0.05857 0.06459 0.07180 0.07795 0.07974 0.08098 0.08161 0.08207 0.08371 0.08472 0.08647 0.08890 0.11204 0.12046 0.12286 0.13242 0.14107 0.15634 0.15840 0.15938 0.15961 0.16073 0.16336 0.16492 0.17965 0.19001 0.21250 0.21696 0.23668 0.25295 0.26332 0.28238 0.28355 0.28702 0.29101 0.29736 0.30103 0.30502 0.31842 0.33688 0.33794 0.33878 0.33922 0.34007 0.34049 0.34064 0.34117 0.34134 0.34166 0.34171 0.34195 0.34208 0.34255 0.34367 0.34489 0.35310 0.35689 0.37751 0.37919 0.38927 0.88216 1.08564 RFO step: Lambda=-2.70035091D-07. 1 2 3 0.00238793 0.00000345 0.00000000 0.00000312 0.00000092 0.00000092 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 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 2.88910 2.64691 2.36403 2.93602 2.93841 2.78256 2.92092 2.09254 2.08740 2.91973 2.08190 2.09438 2.92296 2.09169 2.09079 2.92289 2.09382 2.09120 2.09147 2.09752 2.32729 2.89021 2.92914 2.93169 2.08682 2.08793 2.08695 2.08857 2.08804 2.08757 2.08692 2.02990 2.09996 1.79151 1.92951 1.90787 1.93872 1.93287 1.95649 1.95915 1.87292 1.89513 1.92240 1.93657 1.87460 1.95563 1.90697 1.86075 1.94885 1.91200 1.87587 1.94799 1.90437 1.90219 1.92745 1.90872 1.87137 1.94616 1.91246 1.90287 1.90758 1.92823 1.86472 1.93596 1.92024 1.90962 1.92320 1.90639 1.86705 2.17272 1.92663 2.18383 1.91111 1.90363 1.88289 1.93876 1.91535 1.91120 1.91904 1.92402 1.94853 1.89409 1.88727 1.88958 1.91764 1.94654 1.92389 1.88979 1.89515 1.88966 3.20281 3.12695 3.14105 3.10665 -3.12122 1.09302 -1.06870 -0.03344 3.10501 -1.14079 3.02794 1.00670 0.92167 -1.19279 3.06916 3.10770 0.99324 -1.02800 1.05007 -1.11921 -3.14149 -0.92692 -3.09619 1.16472 -3.09965 1.01426 -1.00801 -0.94992 -3.08490 1.16005 1.13587 -0.99912 -3.03735 -3.07391 1.07429 -0.96394 0.96096 -1.15330 3.09469 3.10673 0.99247 -1.04272 -1.10046 3.06847 1.03328 0.96735 3.09982 -1.13697 3.08902 -1.06169 0.98470 -1.13881 0.99366 3.04006 -0.97355 -3.10430 1.13269 1.14355 -0.98719 -3.03340 -3.09261 1.05982 -0.98638 2.10078 -2.05753 0.01703 -1.04398 1.08090 -3.12774 3.11064 1.02309 -1.07785 1.00702 -1.08054 3.10171 -1.10889 3.08674 0.98580 -3.13195 1.05560 -1.04405 -1.02391 -3.11954 1.06399 1.09443 -1.00120 -3.10085 0.00003 -0.00003 -0.00003 -0.00005 0.00004 -0.00002 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00010 -0.00003 0.00009 -0.00010 -0.00001 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00008 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00004 -0.00008 0.00004 0.00003 0.00003 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00004 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00010 -0.00011 0.00003 -0.00004 0.00005 -0.00010 -0.00010 -0.00003 0.00002 -0.00005 0.00002 -0.00002 0.00010 0.00001 -0.00003 0.00006 0.00000 0.00000 0.00000 0.00002 -0.00006 -0.00010 0.00018 -0.00021 -0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00001 -0.00004 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0.00031 0.00034 0.00020 0.00031 -0.00246 -0.00268 -0.00224 -0.00204 -0.00226 -0.00181 0.00360 0.00365 0.00353 0.00362 0.00368 0.00355 0.00355 0.00360 0.00348 0.00446 0.00450 0.00451 0.00398 0.00402 0.00403 0.00394 0.00398 0.00399 0.00003 -0.00001 0.00001 -0.00004 0.00024 -0.00006 -0.00006 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00013 0.00000 0.00000 0.00006 -0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00042 -0.00026 -0.00001 0.00002 -0.00002 0.00006 -0.00002 0.00004 -0.00002 0.00002 -0.00016 0.00000 0.00026 -0.00010 -0.00014 -0.00009 0.00006 0.00000 0.00005 -0.00015 0.00002 0.00009 -0.00001 0.00003 0.00002 -0.00001 0.00005 -0.00004 -0.00007 0.00001 -0.00001 -0.00001 -0.00002 0.00009 -0.00006 0.00005 0.00001 0.00003 -0.00003 0.00003 -0.00008 0.00016 0.00007 -0.00003 -0.00003 -0.00011 -0.00007 0.00005 -0.00007 0.00001 -0.00045 0.00015 0.00012 0.00028 -0.00009 -0.00002 0.00008 -0.00002 -0.00005 0.00001 -0.00005 0.00002 0.00018 -0.00004 -0.00024 -0.00009 0.00017 0.00001 -0.00011 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0.00047 0.00075 0.00068 0.00036 0.00064 -0.00083 -0.00089 -0.00031 -0.00091 -0.00096 -0.00038 0.00339 0.00340 0.00329 0.00334 0.00334 0.00323 0.00317 0.00317 0.00306 0.00349 0.00354 0.00372 0.00273 0.00278 0.00297 0.00274 0.00280 0.00298 2.88903 2.64679 2.36406 2.93595 2.93870 2.78240 2.92077 2.09249 2.08745 2.91967 2.08195 2.09437 2.92319 2.09170 2.09077 2.92300 2.09380 2.09121 2.09146 2.09758 2.32723 2.89010 2.92974 2.93122 2.08679 2.08793 2.08692 2.08867 2.08802 2.08762 2.08686 2.02991 2.09935 1.79153 1.92955 1.90807 1.93836 1.93266 1.95678 1.95899 1.87313 1.89483 1.92251 1.93671 1.87459 1.95530 1.90690 1.86091 1.94900 1.91212 1.87586 1.94792 1.90440 1.90219 1.92736 1.90890 1.87131 1.94622 1.91245 1.90294 1.90755 1.92820 1.86466 1.93635 1.92034 1.90949 1.92310 1.90621 1.86695 2.17275 1.92683 2.18360 1.91017 1.90406 1.88324 1.93897 1.91519 1.91132 1.91893 1.92392 1.94857 1.89419 1.88723 1.88970 1.91786 1.94649 1.92358 1.88966 1.89538 1.88971 3.20283 3.12673 3.14159 3.10702 -3.12102 1.09360 -1.06866 -0.03212 3.10625 -1.13925 3.02930 1.00811 0.92311 -1.19153 3.07046 3.10909 0.99445 -1.02673 1.04862 -1.12056 3.14031 -0.92820 -3.09739 1.16348 -3.10059 1.01340 -1.00891 -0.95021 -3.08506 1.15995 1.13580 -0.99904 -3.03722 -3.07381 1.07453 -0.96365 0.96109 -1.15316 3.09487 3.10664 0.99239 -1.04276 -1.10038 3.06855 1.03340 0.96654 3.09922 -1.13770 3.08815 -1.06236 0.98390 -1.13970 0.99298 3.03924 -0.97276 -3.10383 1.13343 1.14435 -0.98672 -3.03265 -3.09193 1.06018 -0.98574 2.09995 -2.05842 0.01672 -1.04489 1.07993 -3.12812 3.11404 1.02649 -1.07456 1.01036 -1.07720 3.10494 -1.10573 3.08991 0.98886 -3.12846 1.05914 -1.04032 -1.02118 -3.11676 1.06696 1.09718 -0.99840 -3.09787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.009714 0.002388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.294433e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 3 10 10 4 5 9 6 15 16 7 17 18 8 19 20 8 21 22 23 24 14 11 12 13 25 26 27 28 29 30 31 32 1.5288 1.4007 1.251 1.5537 1.5549 1.4725 1.5457 1.1073 1.1046 1.5451 1.1017 1.1083 1.5468 1.1069 1.1064 1.5467 1.108 1.1066 1.1068 1.11 1.2315 1.5294 1.55 1.5514 1.1043 1.1049 1.1044 1.1052 1.1049 1.1047 1.1044 1.0742 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 1 4 4 5 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 8 8 21 6 6 6 7 7 23 1 1 2 10 10 10 12 12 13 11 11 11 26 26 27 11 11 11 29 29 30 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 10 4 5 9 5 9 9 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 8 21 22 21 22 22 7 23 24 23 24 24 2 11 11 12 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 120.3189 102.6462 110.5527 109.3131 111.0805 110.7454 112.0986 112.2508 107.3105 108.5831 110.1452 110.9571 107.4065 112.0495 109.2616 106.6134 111.6607 109.5497 107.4796 111.6118 109.1123 108.9872 110.4349 109.3614 107.2216 111.5068 109.5762 109.0267 109.2963 110.4793 106.8406 110.9226 110.0218 109.4134 110.1912 109.2283 106.9741 124.4875 110.388 125.1242 109.4985 109.0701 107.8814 111.0826 109.7415 109.5037 109.9531 110.2382 111.6425 108.5232 108.1327 108.265 109.8728 111.5285 110.2308 108.2772 108.5841 108.2698 -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 = -0.0001|-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 A59 A60 A61 3 9 3 9 14 9 14 32 14 2 30 2 -1 -1 -2 183.5075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.161 179.9688 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 10 10 10 3 3 1 1 1 5 5 5 9 9 9 1 1 1 4 4 4 9 9 9 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 1 1 1 2 2 2 10 10 10 13 13 13 25 25 25 10 10 10 12 12 12 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 10 10 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 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 5 9 2 11 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 8 21 22 8 21 22 8 21 22 7 23 24 7 23 24 7 23 24 6 23 24 6 23 24 6 23 24 12 13 25 12 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -178.8326 62.6253 -61.2322 -1.9157 177.9041 -65.3625 173.4879 57.6796 52.8078 -68.3418 175.8499 178.058 56.9084 -58.9 60.1644 -64.1258 180.0062 -53.1084 -177.3987 66.7333 -177.5967 58.1131 -57.7549 -54.4263 -176.7519 66.4659 65.0804 -57.2453 -174.0274 -176.122 61.5524 -55.2298 55.0588 -66.0793 177.3126 178.0025 56.8645 -59.7437 -63.0514 175.8105 59.2023 55.4248 177.6064 -65.1438 176.9879 -60.8305 56.4193 -65.2489 56.9326 174.1824 -55.7802 -177.863 64.8982 65.5209 -56.562 -173.8008 -177.1937 60.7234 -56.5154 120.3658 -117.8876 0.9755 -59.8158 61.9308 -179.2061 178.2268 58.6188 -61.7562 57.6977 -61.9103 177.7147 -63.5349 176.8571 56.482 -179.4476 60.4814 -59.8196 -58.6657 -178.7366 60.9624 62.7064 -57.3646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,9,8,6,7,4,5,11,10,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,11.3,13.1/rA:32OO1CCCCCCC2C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1s2;s10;s11;s11;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306418 0.000000 1.429425 2.714426 0.000000 2.398688 4.221955 1.536566 0.000000 2.417551 2.802532 1.537350 2.530354 0.000000 2.973054 4.934636 2.547261 1.529981 2.953950 0.000000 2.985556 3.793103 2.546538 2.953875 1.529584 2.523508 0.000000 3.555875 4.979136 2.972338 2.527518 2.526511 1.525161 1.525348 0.000000 2.358906 2.769901 1.473238 2.465334 2.471008 3.833639 3.836456 4.305250 0.000000 1.366968 1.224031 2.366212 3.670450 2.867139 4.238775 3.564797 4.535994 2.820837 0.000000 2.358062 2.434562 3.688901 4.736725 4.236591 5.055537 4.588079 5.469182 4.200931 1.518718 0.000000 3.139501 3.248512 4.396299 5.336013 4.543159 5.237099 4.425279 5.369442 5.235951 2.488383 1.524100 0.000000 3.626140 2.870083 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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 1.13231 0.85925 0.94338 0.91645 1.01059 1.23043 1.21766 0.14702 0.42594 0.38566 1.13248 0.85916 0.97351 0.85096 1.30036 1.04547 1.05502 0.42812 0.32412 0.24588 1.17435 0.81379 0.74975 0.50517 0.79534 0.85100 0.91980 -0.05654 -0.01474 -0.00935 1.17424 0.81413 0.72410 0.64698 0.88559 0.89524 0.90426 0.17228 0.12225 0.18652 1.17421 0.81416 0.72083 0.65391 0.94579 0.87707 0.87283 0.24480 0.09627 0.14393 1.17424 0.81424 0.72370 0.61020 0.92478 0.86844 0.88973 0.19179 0.09655 0.11725 1.17424 0.81421 0.72286 0.61251 0.89476 0.87594 0.91117 0.13221 0.10229 0.16054 1.17425 0.81425 0.72434 0.60123 0.89080 0.92046 0.86893 0.14834 0.19186 0.06520 1.17449 0.81371 0.76191 0.18019 0.81694 0.95997 0.80246 0.14161 -0.07299 0.13991 1.17456 0.81385 0.80653 0.23711 0.85419 0.79059 0.82575 0.03073 0.11075 0.08840 1.17424 0.81408 0.72572 0.57884 0.86631 0.86798 0.92219 0.05378 0.03798 0.15869 1.17422 0.81430 0.72774 0.68411 0.93314 0.86548 0.92603 0.23303 0.13230 0.21477 1.17421 0.81432 0.72616 0.68428 0.87133 0.91764 0.93576 0.15000 0.20027 0.22514 1.17449 0.81398 0.73946 0.55556 0.79189 0.98915 0.80510 0.23538 0.18466 0.25351 0.51467 0.26210 0.51546 0.25540 0.51408 0.19368 0.51506 0.26657 0.51914 0.27442 0.51709 0.26104 0.51908 0.27212 0.51877 0.27314 0.52015 0.27201 0.51884 0.28301 0.51675 0.24448 0.51417 0.25809 0.51280 0.25996 0.51490 0.25995 0.51483 0.26996 0.51431 0.25962 0.51160 0.25715 0.50506 0.20954 -0.8618 1.4191 -1.0992 1.9912 -79.7855 -81.0293 -86.8346 2.1118 -3.3712 1.7235 2.7643 1.5205 -4.2848 2.1118 -3.3712 1.7235 -1.2279 -50.7800 -0.5844 3.5393 2.6718 -8.8867 -6.4746 -1.0521 -0.5136 2.3699 -2332.2222 -986.0236 -447.2757 25.2159 -8.7101 -15.3552 -14.2059 1.8820 2.5757 -598.7913 -465.8374 -284.9950 -2.8513 -5.3644 3.6730 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,9,8,6,7,4,5,11,10,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,11.3,13.1/rA:32OO1CCCCCCC2C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1s2;s10;s11;s11;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347597 0.000000 1.528845 2.895490 0.000000 2.406521 4.365187 1.553677 0.000000 2.534634 3.072243 1.554940 2.563129 0.000000 2.934571 5.003593 2.573280 1.545686 2.987107 0.000000 3.032847 3.926723 2.570764 2.986032 1.545053 2.548242 0.000000 3.574629 5.114171 3.006622 2.557885 2.555734 1.546765 1.546725 0.000000 2.448387 3.027323 1.472470 2.490541 2.511715 3.867657 3.878963 4.359834 0.000000 1.400683 1.250989 2.541912 3.749873 3.114704 4.242721 3.688542 4.619866 3.031504 0.000000 2.407008 2.470986 3.859665 4.766573 4.502117 5.004434 4.745760 5.531466 4.395069 1.529431 0.000000 3.496189 3.054892 4.836913 5.798386 5.044468 5.745309 4.978769 5.943796 5.540813 2.514823 1.550033 0.000000 3.470803 3.062814 4.786709 5.736116 5.609429 6.240823 6.116742 6.902311 4.888641 2.509264 1.551382 2.557223 0.000000 3.539165 3.684258 2.702760 3.533991 3.596157 5.003347 5.045468 5.521870 1.231547 3.892406 5.177596 6.384581 5.349811 0.000000 3.375739 5.046644 2.159606 1.107323 2.838308 2.189577 3.405681 2.850022 2.684565 4.629531 5.773651 6.792277 6.676401 3.511693 0.000000 2.582796 4.682803 2.174372 1.104603 3.508214 2.197871 3.979825 3.520564 2.719295 3.919276 4.719854 5.944092 5.489617 3.566659 1.782729 0.000000 2.803392 2.408822 2.182153 3.511710 1.101695 3.990654 2.203973 3.522544 2.748863 2.854896 4.287482 4.671091 5.288916 3.662328 3.829251 4.331880 0.000000 3.466837 3.948226 2.152116 2.814465 1.108297 3.376540 2.182090 2.822140 2.706920 4.116309 5.551199 6.140203 6.569141 3.583104 2.637996 3.813701 1.782007 0.000000 3.919286 6.070995 3.520904 2.175931 3.987546 1.106876 3.511983 2.193894 4.659878 5.268841 5.933026 6.710245 7.115749 5.697113 2.497938 2.536674 5.033889 4.194447 0.000000 2.605933 4.773823 2.860219 2.173955 3.399593 1.106399 2.827505 2.179749 4.206976 3.820778 4.280448 4.966257 5.573537 5.373112 3.093405 2.494217 4.229062 4.060383 1.781699 0.000000 2.725479 3.576679 2.863039 3.399883 2.182212 2.829528 1.108003 2.180062 4.223118 3.168962 3.964288 4.012801 5.431564 5.419332 4.085954 4.211119 2.523037 3.096215 3.842880 2.658548 0.000000 4.044789 4.516715 3.518743 3.988744 2.174070 3.512188 1.106613 2.194228 4.677464 4.498115 5.555835 5.562108 6.927643 5.762133 4.230519 5.027486 2.531966 2.499931 4.359816 3.840699 1.778400 0.000000 4.323824 5.855721 4.013026 3.515308 3.515026 2.188520 2.190655 1.106757 5.415868 5.289184 5.993613 6.206102 7.451561 6.598058 3.858616 4.360495 4.367729 3.834609 2.540041 2.498387 2.498373 2.542410 0.000000 4.329222 5.742366 3.409390 2.841034 2.833810 2.183071 2.180636 1.109962 4.545516 5.395639 6.453174 6.926904 7.752312 5.589928 2.685029 3.857373 3.844079 2.648088 2.504094 3.093459 3.092305 2.502332 1.781627 0.000000 2.371070 3.316769 3.897813 4.450233 4.713247 4.518398 4.767518 5.257195 4.605096 2.143782 1.104295 2.185958 2.184081 5.470074 5.527964 4.269127 4.749466 5.746506 5.324773 3.656902 3.975583 5.682477 5.633483 6.229242 0.000000 4.376478 4.077237 5.802291 6.644771 6.102543 6.514343 5.954280 6.807083 6.491158 3.477369 2.189115 1.104882 2.782641 7.297829 7.682732 6.679438 5.770658 7.203831 7.403503 5.628782 4.940595 6.544504 6.973085 7.834145 2.546994 0.000000 3.976289 2.810919 5.136632 6.306515 5.162505 6.387644 5.259544 6.427882 5.670701 2.749998 2.192382 1.104367 2.820855 6.406413 7.215335 6.536074 4.564568 6.209359 7.416225 5.733148 4.379691 5.700601 6.759305 7.331819 3.101308 1.793230 0.000000 3.476134 3.377380 4.702049 5.545002 4.685317 5.235221 4.310875 5.248841 5.651141 2.797126 2.210832 1.105224 3.528638 6.635843 6.525604 5.836733 4.415385 5.785553 6.189676 4.450964 3.257471 4.815487 5.371925 6.266852 2.527535 1.789517 1.790595 0.000000 4.351169 4.087040 5.756046 6.582804 6.574895 6.946601 6.930327 7.651760 5.941321 3.473057 2.189316 2.789528 1.104943 6.410483 7.573241 6.269278 6.281601 7.570294 7.762877 6.161875 6.145484 7.736272 8.094470 8.566303 2.538009 2.558078 3.163601 3.799777 0.000000 3.424407 3.374713 4.602379 5.425905 5.670432 6.128412 6.336884 6.971953 4.487044 2.777760 2.210192 3.527231 1.104696 4.800152 6.308794 5.009862 5.469259 6.532119 6.921373 5.548417 5.791381 7.234535 7.615743 7.743597 2.528546 3.798483 3.838748 4.389716 1.790773 0.000000 3.962226 2.828951 5.099327 6.258361 5.741206 6.857633 6.383663 7.355511 5.029343 2.752554 2.193465 2.813342 1.104352 5.357576 7.114981 6.124031 5.221961 6.656985 7.803768 6.287754 5.747312 7.081342 7.955574 8.146897 3.100288 3.140468 2.626503 3.838408 1.793953 1.790210 0.000000 4.544857 4.437310 3.776890 4.534803 4.597117 6.035001 6.080254 6.561420 2.305361 4.762448 5.970384 7.194135 5.917101 1.074179 4.408646 4.471467 4.567724 4.484043 6.671525 6.417168 6.466855 6.743422 7.646702 6.562454 6.316345 8.071863 7.137245 7.538306 6.957145 5.283380 5.820958 0.000000 0.9377772 0.4940622 0.4029274 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. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 6850 LenP2D= 22993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.60D-03 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 -617.249415640260 -617.381107189670 -0.131691549410 -617.485903945398 -0.104796755728 -616.724974101132 0.760929844266 -617.555903186537 -0.830929085406 -617.624319552327 -0.068416365790 -617.630510962847 -0.006191410520 -617.630811616919 -0.000300654071 -617.630853114511 -0.000041497592 -617.630865670698 -0.000012556188 -617.630766512716 0.000099157983 -617.630766547565 -0.000000034849 -617.630766678124 -0.000000130559 -617.630766793379 -0.000000115255 -617.630766809230 -0.000000015851 -617.630766810171 -0.000000000941 -617.630766810258 -0.000000000087 -617.630766810291 -0.000000000033 -617.630766810 18 6.154181786396e+02 -3.342900751872e+03 1.158004435661e+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. -3.39041952e-01 5.58321066e-01 -4.32473055e-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 8 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 0.008041948 0.017806929 -0.023696253 0.005126712 -0.019943478 0.031353351 -0.026624932 -0.026424415 0.018875750 -0.002226750 0.005400142 -0.009130187 -0.018037887 0.006361320 0.017059745 -0.000390307 0.002712638 -0.001066141 -0.001721781 0.001782077 -0.000407954 -0.001990330 0.005954002 -0.000245648 -0.012737294 0.050731045 -0.002880911 0.030863063 0.021623539 -0.024463971 0.006498262 -0.005777180 -0.004866910 -0.005680900 0.009155479 0.001972496 0.003637376 -0.005156656 0.002717984 0.007927806 -0.055124011 0.001037009 -0.000691152 -0.004943216 0.004467253 0.004043931 -0.005294267 -0.002908293 0.007730008 -0.006793659 -0.003624556 -0.005244955 -0.004683694 -0.001652754 -0.004890886 -0.000120879 -0.005348357 0.005479373 0.003177222 -0.002595617 0.005999599 0.004804790 -0.002506493 0.000092140 0.001350894 0.006952109 -0.002826682 0.007198960 -0.000286060 -0.006486912 -0.003839534 0.003218134 -0.004702976 0.002176895 -0.004875254 0.004867384 0.002712109 -0.002709588 0.002346439 -0.000713416 0.006258868 -0.005287029 0.004646201 -0.001769095 0.003994547 0.003833284 -0.003510877 0.001166185 -0.006077683 -0.001676050 0.000271812 -0.000320527 0.005579508 0.001454188 -0.006214913 0.000728763 0.055124011 0.012088578 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -617.648573586211 -617.648736137673 -0.000162551462 -617.648734736750 0.000001400924 -617.649079393090 -0.000344656341 -617.649078838173 0.000000554917 -617.649079765869 -0.000000927696 -617.649080044301 -0.000000278432 -617.649080077869 -0.000000033567 -617.649080082015 -0.000000004146 -617.649080082386 -0.000000000371 -617.649080082395 -0.000000000009 -617.649080082410 -0.000000000016 -617.649080082 12 6.144301100265e+02 -3.297969586326e+03 1.136238761041e+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. (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 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 -18.799917 -18.753393 -10.019591 -9.989786 -9.917776 -9.912030 -9.906273 -9.901887 -9.897260 -9.893013 -9.892088 -9.891809 -9.889076 -9.887702 -0.996724 -0.924163 -0.767498 -0.727437 -0.704441 -0.675772 -0.658250 -0.618516 -0.591843 -0.559128 -0.556534 -0.512941 -0.496172 -0.458070 -0.449330 -0.438930 -0.412917 -0.406782 -0.391472 -0.390448 -0.385317 -0.363651 -0.359337 -0.348194 -0.342458 -0.336876 -0.333835 -0.329820 -0.306679 -0.302458 -0.297577 -0.295103 -0.278242 -0.275867 -0.274067 -0.254326 -0.245315 -0.238578 -0.213954 -0.041422 -0.017613 0.008143 0.074929 0.086921 0.088062 0.098100 0.107302 0.111386 0.112740 0.118865 0.119558 0.130369 0.138915 0.141173 0.149670 0.162360 0.162933 0.168850 0.172790 0.178972 0.180993 0.185078 0.189367 0.195201 0.197751 0.206025 0.211114 0.213541 0.218918 0.221453 0.230865 0.243602 0.245805 0.253551 0.269316 0.277139 0.287496 0.293420 0.301219 0.306284 0.319346 0.330296 0.336562 0.342359 0.348156 0.352735 0.361265 0.368628 0.384708 0.391296 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2.707273 2.771305 2.749993 2.814461 2.835803 2.985408 2.690551 2.671054 3.143940 3.036204 3.059803 3.200523 2.850832 5.215867 5.441383 57.390939 57.402096 57.405236 57.404366 57.412166 57.397453 57.401985 57.374418 57.366951 57.387428 57.388786 57.441546 105.843660 105.841534 6.144301100265D+02 PT7783.300S 2017-09-10T12:55:41.000+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 O 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 -0.268676 -0.215085 0.271428 -0.525575 -0.543812 -0.410922 -0.400730 -0.399678 0.281803 0.267532 -0.199819 -0.705124 -0.699132 -0.543180 0.223233 0.229137 0.292241 0.218369 0.206440 0.221865 0.208794 0.208085 0.207842 0.198149 0.238771 0.227744 0.227237 0.225146 0.215206 0.226067 0.231251 0.285395 0.00000 -9.91203 -9.90627 -9.90189 -9.89726 -9.89301 -9.89209 -9.89181 -9.88908 -9.88770 -0.99672 -0.92416 -0.76750 -0.72744 -0.70444 -0.67577 -0.65825 -0.61852 -0.59184 -0.55913 -0.55653 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1.13939 1.14576 1.16728 1.17578 1.19123 1.20533 1.22218 1.24000 1.24668 1.31203 1.36196 1.39905 1.40818 1.44537 1.73764 1.80319 22.37992 22.41084 22.52434 22.57868 22.60016 22.61849 22.62597 22.65764 22.67145 22.68044 22.68645 22.77215 41.56650 41.57016 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|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 -18.79992 -18.75339 -10.01959 -9.98979 -9.91778 -9.91203 -9.90627 -9.90189 -9.89726 -9.89301 -9.89209 -9.89181 -9.88908 -9.88770 -0.99672 -0.92416 -0.76750 -0.72744 -0.70444 -0.67577 -0.65825 -0.61852 -0.59184 -0.55913 -0.55653 -0.51294 -0.49617 -0.45807 -0.44933 -0.43893 -0.41292 -0.40678 -0.39147 -0.39045 -0.38532 -0.36365 -0.35934 -0.34819 -0.34246 -0.33688 -0.33384 -0.32982 -0.30668 -0.30246 -0.29758 -0.29510 -0.27824 -0.27587 -0.27407 -0.25433 -0.24532 -0.23858 -0.21395 -0.04142 -0.01761 0.00814 0.07493 0.08692 0.08806 0.09810 0.10730 0.11139 0.11274 0.11886 0.11956 0.13037 0.13891 0.14117 0.14967 0.16236 0.16293 0.16885 0.17279 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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 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 O 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 1.13245 0.85917 0.95026 0.92874 0.99659 1.20278 1.20048 0.19589 0.43815 0.40343 1.13253 0.85913 0.97544 0.85803 1.27610 1.05611 1.04595 0.44200 0.35454 0.24185 1.17451 0.81376 0.74984 0.54274 0.75478 0.83093 0.91775 -0.00585 -0.02637 -0.01188 1.17429 0.81414 0.72492 0.65519 0.88649 0.89078 0.88392 0.17189 0.12732 0.16392 1.17427 0.81418 0.72253 0.66258 0.92834 0.87211 0.86827 0.21821 0.09154 0.14456 1.17428 0.81426 0.72288 0.62723 0.91790 0.85852 0.88361 0.17453 0.09387 0.12654 1.17429 0.81425 0.72264 0.62783 0.89451 0.86546 0.89879 0.13697 0.10919 0.14454 1.17430 0.81428 0.72286 0.62326 0.88320 0.91340 0.85716 0.15181 0.18606 0.06613 1.17452 0.81379 0.76310 0.22833 0.81091 0.94485 0.79476 0.15398 -0.08588 0.15148 1.17469 0.81386 0.80928 0.26618 0.82415 0.76918 0.82890 0.04526 0.11731 0.07624 1.17431 0.81412 0.72581 0.59730 0.86402 0.86115 0.90170 0.06806 0.05556 0.13005 1.17426 0.81435 0.72599 0.69490 0.91469 0.87784 0.90977 0.22271 0.16423 0.19120 1.17426 0.81435 0.72614 0.69530 0.87191 0.89951 0.93084 0.16693 0.18110 0.22865 1.17453 0.81403 0.74359 0.56188 0.77765 0.97283 0.80136 0.23786 0.18116 0.26021 0.51138 0.27860 0.51234 0.25786 0.50987 0.21797 0.51101 0.27799 0.51440 0.28574 0.51208 0.26706 0.51318 0.27904 0.51410 0.28291 0.51513 0.28012 0.51355 0.29472 0.51392 0.24756 0.51044 0.27160 0.50786 0.25540 0.51106 0.27178 0.51053 0.27288 0.51067 0.26313 0.50792 0.25710 0.49961 0.21462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O 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 -0.307940 -0.241672 0.259778 -0.492864 -0.496586 -0.393617 -0.388478 -0.392467 0.250154 0.274948 -0.192098 -0.689943 -0.688989 -0.525098 0.210021 0.229802 0.272158 0.210994 0.199864 0.220860 0.207787 0.202994 0.204754 0.191726 0.238519 0.217963 0.236738 0.217151 0.216599 0.226199 0.234980 0.285765 0.00000 -3.96185759e-01 4.16845038e-01 -5.63847385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0070 1.0595 -1.4332 2.0471 -79.2077 -79.3577 -88.2205 1.9861 -4.2968 0.9176 3.0543 2.9043 -5.9585 1.9861 -4.2968 0.9176 3.1975 -59.5195 -16.4790 4.3050 0.6243 -12.8724 -8.7387 -4.1103 -0.7660 0.5917 -2455.7664 -985.0963 -521.2346 -18.5196 -4.6990 -63.1326 -22.7186 4.3134 11.1220 -624.0863 -504.2434 -295.9644 -2.7604 -0.7518 -13.9200 0 -617.6490801 4.091E-9 4.083E-5 2.2707827,2.1592527,-4.4300354,1.4765967,-3.1945956,0.682197 C01 [X(C12H18O2)] -0.3961858 0.416845 -0.5638474 @ 0.000041821 0.000035233 -0.000080249 0.000031897 -0.000003723 -0.000041803 0.000074116 -0.000007050 -0.000020726 -0.000047109 0.000022270 0.000080064 -0.000071036 0.000020644 0.000018100 0.000027897 -0.000052051 -0.000025656 0.000007082 -0.000025935 0.000009501 0.000022427 0.000026862 -0.000003083 -0.000020590 -0.000082767 -0.000010268 -0.000070830 0.000070362 0.000087653 0.000059357 -0.000210774 -0.000112480 -0.000004956 0.000048528 0.000103080 -0.000022580 0.000071784 0.000022486 -0.000009865 0.000093397 -0.000002432 -0.000004491 0.000007395 -0.000021941 0.000028323 -0.000016299 0.000010590 0.000002596 -0.000021903 0.000001573 -0.000000372 -0.000001197 0.000015902 0.000007469 -0.000000875 -0.000003148 -0.000001667 0.000000271 -0.000012383 -0.000006542 0.000004160 0.000002817 0.000005531 -0.000007520 0.000004951 -0.000002946 -0.000005013 0.000015879 -0.000007047 -0.000000660 0.000004888 0.000023289 0.000005979 -0.000000084 -0.000007750 -0.000001205 -0.000005861 0.000005838 -0.000002612 -0.000007980 -0.000019120 0.000021137 0.000011520 -0.000005442 -0.000007772 -0.000003765 -0.000003021 0.000008025 -0.000015208 -0.000035360 0.000010884 -0.000003137 0.000003078 0.000000425 -0.000018802 176.12719999999996 AuxInfo=1/0/N:14,12,13,9,8,6,7,4,5,11,10,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,11.3,13.1/rA:32OO1CCCCCCC2C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1s2;s10;s11;s11;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000166259 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,12,13,9,8,6,7,4,5,11,10,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,11.3,13.1/rA:32OO1CCCCCCC2C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1s2;s10;s11;s11;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30510.inp" -scrdir="/scratch/" chk=000166259-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 000166259 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 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 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 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| 0.000265 0.000068 0.062604 0.022573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.705342e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.6516306540 176 408 176 53 53 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,9,8,6,7,4,5,11,10,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,11.3,13.1/rA:32OO1CCCCCCC2C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1s2;s10;s11;s11;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.347598 0.000000 1.528844 2.895490 0.000000 2.406520 4.365186 1.553678 0.000000 2.534634 3.072244 1.554939 2.563129 0.000000 2.934571 5.003593 2.573281 1.545686 2.987107 0.000000 3.032847 3.926724 2.570764 2.986032 1.545053 2.548242 0.000000 3.574629 5.114171 3.006622 2.557885 2.555734 1.546765 1.546724 0.000000 2.448386 3.027323 1.472470 2.490540 2.511715 3.867657 3.878963 4.359834 0.000000 1.400683 1.250989 2.541912 3.749872 3.114704 4.242721 3.688542 4.619865 3.031503 0.000000 2.407008 2.470986 3.859665 4.766572 4.502117 5.004434 4.745760 5.531465 4.395069 1.529431 0.000000 3.496189 3.054891 4.836912 5.798385 5.044468 5.745309 4.978769 5.943796 5.540812 2.514822 1.550033 0.000000 3.470804 3.062814 4.786709 5.736115 5.609430 6.240824 6.116742 6.902311 4.888640 2.509264 1.551382 2.557223 0.000000 3.539165 3.684259 2.702761 3.533991 3.596158 5.003347 5.045469 5.521870 1.231547 3.892406 5.177596 6.384581 5.349811 0.000000 3.375740 5.046645 2.159607 1.107324 2.838308 2.189577 3.405682 2.850022 2.684565 4.629532 5.773651 6.792277 6.676401 3.511693 0.000000 2.582796 4.682804 2.174373 1.104602 3.508214 2.197871 3.979826 3.520564 2.719295 3.919276 4.719854 5.944091 5.489617 3.566660 1.782729 0.000000 2.803392 2.408822 2.182152 3.511710 1.101695 3.990654 2.203973 3.522544 2.748863 2.854896 4.287483 4.671091 5.288917 3.662328 3.829251 4.331880 0.000000 3.466837 3.948226 2.152116 2.814465 1.108297 3.376541 2.182091 2.822139 2.706920 4.116309 5.551199 6.140203 6.569141 3.583105 2.637996 3.813701 1.782007 0.000000 3.919286 6.070996 3.520905 2.175931 3.987546 1.106876 3.511983 2.193894 4.659878 5.268841 5.933026 6.710245 7.115749 5.697113 2.497938 2.536673 5.033889 4.194447 0.000000 2.605933 4.773824 2.860219 2.173955 3.399593 1.106400 2.827505 2.179749 4.206976 3.820778 4.280448 4.966257 5.573537 5.373112 3.093406 2.494217 4.229062 4.060384 1.781699 0.000000 2.725480 3.576680 2.863039 3.399882 2.182213 2.829528 1.108003 2.180062 4.223119 3.168962 3.964289 4.012801 5.431565 5.419333 4.085955 4.211119 2.523038 3.096215 3.842880 2.658548 0.000000 4.044790 4.516715 3.518743 3.988744 2.174071 3.512188 1.106613 2.194228 4.677465 4.498115 5.555836 5.562107 6.927643 5.762134 4.230520 5.027486 2.531966 2.499931 4.359816 3.840699 1.778400 0.000000 4.323824 5.855721 4.013026 3.515308 3.515025 2.188520 2.190654 1.106757 5.415867 5.289183 5.993613 6.206102 7.451561 6.598058 3.858616 4.360495 4.367728 3.834609 2.540042 2.498387 2.498373 2.542409 0.000000 4.329222 5.742366 3.409390 2.841034 2.833809 2.183071 2.180636 1.109962 4.545516 5.395639 6.453174 6.926904 7.752313 5.589928 2.685029 3.857373 3.844078 2.648088 2.504094 3.093460 3.092305 2.502331 1.781627 0.000000 2.371070 3.316769 3.897813 4.450233 4.713247 4.518399 4.767518 5.257195 4.605096 2.143782 1.104295 2.185958 2.184081 5.470075 5.527965 4.269128 4.749467 5.746507 5.324774 3.656902 3.975583 5.682477 5.633483 6.229242 0.000000 4.376479 4.077237 5.802290 6.644770 6.102543 6.514343 5.954279 6.807083 6.491157 3.477369 2.189115 1.104883 2.782642 7.297829 7.682732 6.679437 5.770658 7.203830 7.403503 5.628782 4.940595 6.544504 6.973084 7.834145 2.546994 0.000000 3.976289 2.810919 5.136631 6.306514 5.162505 6.387644 5.259545 6.427882 5.670700 2.749998 2.192382 1.104367 2.820855 6.406413 7.215335 6.536074 4.564568 6.209360 7.416225 5.733149 4.379691 5.700601 6.759306 7.331819 3.101308 1.793230 0.000000 3.476134 3.377380 4.702049 5.545001 4.685318 5.235220 4.310875 5.248840 5.651141 2.797125 2.210833 1.105225 3.528639 6.635844 6.525604 5.836733 4.415385 5.785553 6.189676 4.450964 3.257471 4.815487 5.371925 6.266851 2.527534 1.789517 1.790596 0.000000 4.351169 4.087040 5.756046 6.582803 6.574895 6.946601 6.930327 7.651760 5.941321 3.473057 2.189316 2.789528 1.104943 6.410483 7.573241 6.269278 6.281602 7.570294 7.762877 6.161875 6.145485 7.736272 8.094470 8.566303 2.538008 2.558079 3.163601 3.799777 0.000000 3.424408 3.374713 4.602378 5.425904 5.670433 6.128412 6.336885 6.971953 4.487043 2.777760 2.210191 3.527231 1.104696 4.800153 6.308794 5.009862 5.469260 6.532120 6.921373 5.548417 5.791382 7.234535 7.615743 7.743597 2.528545 3.798483 3.838747 4.389716 1.790772 0.000000 3.962226 2.828950 5.099327 6.258361 5.741206 6.857633 6.383663 7.355511 5.029342 2.752554 2.193465 2.813341 1.104353 5.357576 7.114981 6.124031 5.221961 6.656985 7.803768 6.287754 5.747312 7.081342 7.955573 8.146897 3.100288 3.140467 2.626502 3.838408 1.793954 1.790210 0.000000 4.544856 4.437310 3.776890 4.534803 4.597117 6.035001 6.080254 6.561420 2.305361 4.762448 5.970384 7.194134 5.917101 1.074178 4.408646 4.471467 4.567723 4.484043 6.671524 6.417168 6.466856 6.743422 7.646701 6.562453 6.316345 8.071862 7.137245 7.538306 6.957145 5.283380 5.820958 0.000000 C12H18O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,12,13,9,8,6,7,4,5,11,10,3,2,1/E:(2,3)(6,7)(8,9)/CRV:1.2,4.2,11.3,13.1/rA:32OO1CCCCCCC2C3CCCC2HHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6s7;s3;s1s2;s10;s11;s11;s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s12;s12;s12;s13;s13;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9377771 0.4940622 0.4029274 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= 6850 LenP2D= 22993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.60D-03 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 -617.289127474471 -617.407958520753 -0.118831046281 -617.465874079546 -0.057915558793 -616.906313672222 0.559560407323 -617.601751726597 -0.695438054375 -617.645193277558 -0.043441550961 -617.648356769828 -0.003163492270 -617.648587125337 -0.000230355509 -617.648650327427 -0.000063202090 -617.648657223426 -0.000006895999 -617.649038702427 -0.000381479001 -617.649039332418 -0.000000629990 -617.649038933175 0.000000399242 -617.649039488797 -0.000000555621 -617.649039498517 -0.000000009720 -617.649039500327 -0.000000001810 -617.649039500803 -0.000000000476 -617.649039500846 -0.000000000043 -617.649039500850 -0.000000000005 -617.649039501 19 6.144303550238e+02 -3.297970245199e+03 1.136239220020e+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=124095548. 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= 6.58D-15 1.01D-09 XBig12= 1.77D+02 6.24D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 7.47D+01 2.18D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 6.80D-01 1.36D-01. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 2.10D-04 2.10D-03. 46 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 2.03D-08 1.50D-05. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 7.64D-13 1.29D-07. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 3.41D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 434 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.264 -0.871 144.348 -1.653 1.916 108.917 198.923 -2.630 247.828 -9.193 18.323 194.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1766.600S 2017-09-10T13:03:20.000+02:00 -18.79990 -18.75339 -10.01958 -9.98978 -9.91777 -9.91201 -9.90626 -9.90189 -9.89726 -9.89301 -9.89209 -9.89181 -9.88907 -9.88769 -0.99672 -0.92416 -0.76749 -0.72743 -0.70444 -0.67577 -0.65824 -0.61852 -0.59184 -0.55912 -0.55653 -0.51294 -0.49617 -0.45806 -0.44933 -0.43893 -0.41291 -0.40678 -0.39146 -0.39044 -0.38531 -0.36365 -0.35933 -0.34819 -0.34246 -0.33687 -0.33383 -0.32982 -0.30668 -0.30246 -0.29757 -0.29510 -0.27824 -0.27587 -0.27406 -0.25432 -0.24530 -0.23857 -0.21395 -0.04142 -0.01761 0.00815 0.07493 0.08694 0.08807 0.09810 0.10730 0.11139 0.11274 0.11887 0.11957 0.13038 0.13892 0.14118 0.14968 0.16236 0.16295 0.16886 0.17280 0.17898 0.18100 0.18508 0.18937 0.19520 0.19776 0.20603 0.21112 0.21355 0.21892 0.22146 0.23087 0.24361 0.24583 0.25356 0.26935 0.27715 0.28752 0.29344 0.30124 0.30629 0.31935 0.33032 0.33656 0.34237 0.34817 0.35274 0.36128 0.36864 0.38472 0.39131 0.41108 0.41200 0.42930 0.45184 0.45644 0.45792 0.46932 0.47471 0.47650 0.49435 0.51286 0.53602 0.56902 0.57651 0.60823 0.61785 0.63001 0.66468 0.70611 0.72274 0.75065 0.78169 0.82231 0.84689 0.85864 0.87647 0.89007 0.90568 0.91869 0.94812 0.96146 0.97079 0.99608 1.00926 1.01994 1.03379 1.05603 1.07391 1.09041 1.09986 1.11649 1.11892 1.13940 1.14576 1.16729 1.17578 1.19123 1.20534 1.22221 1.23999 1.24667 1.31203 1.36197 1.39907 1.40820 1.44538 1.73765 1.80320 22.37993 22.41085 22.52435 22.57868 22.60016 22.61850 22.62597 22.65764 22.67145 22.68045 22.68646 22.77217 41.56650 41.57017 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O 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 -0.308011 -0.241756 0.259705 -0.492904 -0.496597 -0.393624 -0.388459 -0.392481 0.250172 0.275236 -0.191959 -0.690042 -0.689026 -0.525197 0.210047 0.229801 0.272149 0.211020 0.199860 0.220883 0.207791 0.202994 0.204748 0.191738 0.238520 0.217962 0.236738 0.217168 0.216592 0.226187 0.234968 0.285777 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 O C C C C C C C C C C C C -0.308011 -0.241756 0.259705 -0.053056 -0.013428 0.027119 0.022326 0.004005 0.250172 0.275236 0.046561 -0.018175 -0.011279 -0.239420 0.00000 3.65891705e-01 -4.49186814e-01 -5.59348840e-01 1.38263555e+02 -8.70789230e-01 1.44347850e+02 -1.65311185e+00 1.91565783e+00 1.08917097e+02 -23.9311 -11.2780 -0.0006 0.0003 0.0006 5.8364 18.6894 46.0733 69.2663 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 -22.8901 45.9736 69.1295 102.4004 115.7862 131.3650 186.6281 196.8026 203.9787 232.3191 239.4510 260.6782 289.0098 307.4653 335.1026 370.9022 408.2445 431.7823 463.0944 502.3716 523.2909 550.1475 626.6183 648.8511 670.3350 688.0708 715.3897 772.6725 786.9940 819.8521 845.5268 880.2998 911.0111 914.8009 927.9563 930.1873 952.5048 962.8330 1048.7324 1065.6328 1084.2820 1097.3792 1099.9240 1102.2739 1107.8374 1142.1033 1146.7810 1174.8123 1209.3086 1253.2830 1273.3230 1274.9499 1307.5091 1323.3162 1334.3156 1338.6287 1343.3336 1345.1817 1360.5879 1375.7490 1393.9236 1447.7193 1459.3626 1459.7128 1462.9808 1467.9547 1471.6128 1473.9301 1476.9340 1490.2341 1639.3808 2137.1765 2967.2511 2983.8328 2984.6654 2985.5786 2991.2878 2994.1351 2999.7527 3033.7520 3037.2849 3044.0633 3053.2020 3068.1429 3080.1309 3084.7079 3088.2883 3089.3017 3097.2468 3430.1144 2.9829 3.4699 5.0542 3.4819 3.4481 3.7596 3.1457 1.5117 1.4440 2.5842 1.2877 3.8627 3.1445 2.4215 2.5169 2.1548 3.2857 3.2920 3.3910 4.8103 1.8086 4.8743 1.2340 3.0852 1.2551 5.5273 7.0006 1.5094 2.8709 3.7321 2.3404 1.7851 2.3583 2.2964 1.1661 1.6669 2.5143 1.4561 1.9758 1.5951 3.1712 1.5229 1.7862 2.6711 2.9723 2.4370 1.6851 1.8835 1.8740 1.3250 1.2545 1.2449 1.3156 1.3663 1.6577 1.3690 1.5265 1.4753 1.4545 1.1880 1.2050 1.0863 1.0876 1.0846 1.0445 1.0800 1.0493 1.0920 1.0494 1.0584 9.3041 6.0507 1.0630 1.0345 1.0626 1.0349 1.0605 1.0658 1.0640 1.0960 1.0856 1.1011 1.1012 1.1019 1.1005 1.1001 1.0966 1.1010 1.0996 1.1595 0.0009 0.0043 0.0142 0.0215 0.0272 0.0382 0.0646 0.0345 0.0354 0.0822 0.0435 0.1547 0.1547 0.1349 0.1665 0.1747 0.3226 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