Gaussian 09 GINC-KIMIK2020 CBGUSER 000093691 EM64L-G09RevD.01 30-Jun-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 152.1058 0 1 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,3,2,1/E:(1,2,3)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s3;s3;s3;s6;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1626.inp" -scrdir="/scratch/" chk=000093691.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 000093691 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 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 12 12 4 7 8 9 5 13 6 14 15 10 16 17 18 19 20 21 22 23 24 25 26 11 27 28 12 29 30 1.4477 1.3524 1.2288 1.5267 1.5383 1.5383 1.5382 1.5299 1.097 1.5277 1.0971 1.0918 1.5245 1.0971 1.0973 1.0954 1.0962 1.0959 1.0948 1.0953 1.0971 1.0958 1.097 1.0937 1.521 1.0968 1.0969 1.5046 1.0978 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 4 7 7 8 1 1 1 3 3 5 4 4 4 6 6 14 5 5 5 10 10 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 6 6 6 11 11 27 10 10 10 12 12 29 1 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 8 9 8 9 9 3 5 13 5 13 13 6 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 2 11 11 123.6624 109.7801 109.78 109.7783 109.162 109.1604 109.1614 105.7661 110.7256 109.2886 110.3352 109.1487 111.408 113.1819 110.3121 112.7456 107.3315 105.4561 107.4565 114.3788 108.5307 109.3773 108.409 109.4986 106.3308 112.1503 111.0344 111.0731 106.9714 107.8943 107.4947 112.7403 112.3 110.2001 108.1617 106.2717 106.8197 111.3692 110.4296 113.434 107.111 108.4047 105.7523 113.0162 109.7471 107.8462 110.6251 108.5504 106.8193 111.9324 108.2227 113.3559 106.4611 110.6983 105.705 121.2547 117.1812 121.5638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 12 12 12 4 4 7 7 7 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 1 1 1 3 3 3 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 27 27 27 28 28 28 10 10 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 4 4 4 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 5 13 2 11 1 5 13 1 5 13 1 5 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 14 15 6 14 15 6 14 15 10 16 17 10 16 17 10 16 17 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 1 2 1 2 1 2 167.3635 -73.1045 49.9814 -174.6428 5.5788 -57.4617 -177.2506 60.0144 62.5399 -57.2489 -179.9839 -177.4603 62.7509 -59.9842 63.7034 -176.6797 -57.1192 -56.6738 62.9431 -177.4964 -175.9225 -56.3056 63.2549 66.0214 -56.4714 -175.4281 -173.6013 63.9059 -55.0508 -54.3532 -176.846 64.1972 48.8357 167.7104 -73.7873 -71.5396 47.3351 165.8375 169.2113 -71.914 46.5884 81.3513 -38.9178 -159.0523 -161.9017 77.8291 -42.3054 -40.4991 -160.7682 79.0972 -60.6301 178.2004 62.5895 61.3227 -59.8468 -175.4576 175.6739 54.5044 -61.1064 62.5308 -61.4647 -177.476 -176.2326 59.7719 -56.2394 -60.6234 175.381 59.3697 -84.4042 158.5846 41.6754 39.1083 -77.9029 165.1878 156.007 38.9958 -77.9134 66.7931 -112.9845 -175.1407 5.0817 -60.724 119.4984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5676 LenP2D= 19652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.92D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00260 0.00268 0.00293 0.00622 0.00645 0.00675 0.01114 0.02521 0.02800 0.03789 0.03822 0.04114 0.04616 0.04792 0.04893 0.05077 0.05175 0.05282 0.05328 0.05358 0.05493 0.05541 0.05578 0.05584 0.05639 0.05846 0.06502 0.07895 0.08174 0.08545 0.08676 0.08829 0.09513 0.10068 0.12225 0.12538 0.14304 0.14532 0.15440 0.15566 0.15785 0.15995 0.16000 0.16005 0.16013 0.16019 0.16101 0.16210 0.16606 0.20401 0.21515 0.22706 0.24677 0.26658 0.28290 0.28727 0.28830 0.29247 0.29659 0.30236 0.30704 0.32065 0.33709 0.33882 0.33968 0.33995 0.34011 0.34028 0.34034 0.34051 0.34087 0.34142 0.34145 0.34210 0.34249 0.34324 0.34426 0.34488 0.34632 0.35253 0.37308 0.49659 0.91211 RFO step: Lambda=-3.82707253D-08. 1 2 0.00053141 0.00000025 0.00000028 0.00000021 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.83954 2.64796 2.36065 2.95183 2.93514 2.93049 2.93602 2.91811 2.10175 2.92267 2.09156 2.08918 2.92134 2.09312 2.09825 2.08286 2.08943 2.09295 2.08934 2.08558 2.08941 2.09273 2.08870 2.08823 2.94000 2.09305 2.09167 2.88875 2.08305 2.09413 2.13879 1.89837 1.93531 1.90240 1.91131 1.89389 1.92192 1.83483 1.91191 1.88398 2.02846 1.88018 1.91828 1.98795 1.89106 1.90227 1.92620 1.88924 1.86300 2.00680 1.90138 1.89955 1.89412 1.89981 1.85639 1.93658 1.92027 1.94088 1.89547 1.88789 1.88116 1.95072 1.93019 1.92015 1.89258 1.87738 1.89102 1.94632 1.91082 1.96344 1.87767 1.88891 1.87332 1.99527 1.92220 1.89504 1.90512 1.88201 1.85889 1.98125 1.91976 1.90776 1.84512 1.92813 1.87847 2.05686 2.07159 2.15462 2.88017 -1.21145 0.87694 3.14107 0.01595 -0.97406 -3.09106 1.03181 1.12866 -0.98834 3.13453 -3.03603 1.13016 -1.03016 1.06564 -3.11950 -1.03655 -1.05183 1.04622 3.12916 3.13298 -1.05216 1.03078 1.10378 -1.00664 -3.09497 -3.08438 1.08838 -0.99996 -1.00320 -3.11362 1.08122 0.95174 3.02763 -1.17432 -1.11304 0.96284 3.04409 3.07838 -1.12892 0.95232 1.47548 -0.67528 -2.69625 -2.73222 1.40021 -0.62076 -0.59174 -2.74249 1.51972 -1.10645 3.04679 1.02953 1.02506 -1.10489 -3.12215 3.05803 0.92808 -1.08918 1.02827 -1.12395 3.13008 -3.12105 1.00991 -1.01925 -1.10756 3.02340 0.99424 -1.37993 2.84008 0.78121 0.78148 -1.28170 2.94262 2.79421 0.73104 -1.32783 1.17315 -1.95099 -3.00424 0.15481 -0.97685 2.18219 -0.00004 0.00004 -0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00004 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00007 0.00001 0.00002 0.00012 0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00015 -0.00004 0.00004 -0.00009 -0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00006 -0.00004 -0.00003 -0.00002 0.00003 -0.00003 -0.00001 -0.00009 -0.00008 -0.00002 0.00001 -0.00006 -0.00007 0.00003 0.00007 -0.00005 0.00008 -0.00008 0.00007 0.00007 0.00003 -0.00008 -0.00002 0.00003 0.00003 -0.00015 0.00014 -0.00001 -0.00006 0.00011 0.00001 -0.00008 -0.00001 -0.00005 0.00001 -0.00002 -0.00009 -0.00005 0.00007 0.00010 -0.00001 -0.00006 -0.00007 0.00004 -0.00004 0.00003 0.00010 -0.00007 -0.00003 0.00002 0.00003 0.00003 0.00002 -0.00015 0.00011 0.00002 0.00003 0.00001 -0.00002 -0.00009 0.00004 -0.00017 0.00003 -0.00004 0.00026 -0.00003 0.00006 -0.00003 0.00096 0.00099 0.00105 -0.00123 -0.00132 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00002 0.00009 0.00004 0.00010 -0.00075 -0.00073 -0.00083 -0.00067 -0.00065 -0.00075 -0.00078 -0.00075 -0.00086 -0.00028 -0.00014 -0.00025 -0.00035 -0.00022 -0.00032 -0.00033 -0.00019 -0.00030 0.00027 0.00024 0.00025 0.00035 0.00032 0.00034 0.00025 0.00023 0.00024 0.00004 -0.00019 -0.00006 0.00002 -0.00022 -0.00008 -0.00008 -0.00031 -0.00018 -0.00029 -0.00036 -0.00033 -0.00012 -0.00019 -0.00016 -0.00011 -0.00018 -0.00016 -0.00013 -0.00015 -0.00020 -0.00005 -0.00007 -0.00012 -0.00007 -0.00009 -0.00014 0.00017 0.00016 -0.00008 0.00023 0.00022 -0.00002 0.00023 0.00022 -0.00002 0.00086 0.00076 0.00088 0.00078 0.00119 0.00109 -0.00013 0.00003 -0.00002 0.00007 0.00008 -0.00008 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00002 0.00000 0.00006 0.00000 0.00000 -0.00006 0.00001 -0.00002 0.00006 0.00004 -0.00007 0.00003 0.00002 0.00002 -0.00003 0.00007 0.00010 0.00001 -0.00007 -0.00008 -0.00002 0.00012 -0.00004 0.00001 -0.00004 -0.00005 0.00000 0.00008 0.00004 0.00000 0.00001 -0.00006 -0.00008 0.00001 0.00005 -0.00004 -0.00009 0.00009 -0.00003 0.00001 0.00001 -0.00004 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 -0.00004 -0.00009 0.00005 0.00001 0.00001 0.00000 0.00003 -0.00012 -0.00005 -0.00002 0.00007 0.00013 0.00000 0.00000 -0.00005 0.00005 0.00015 0.00017 0.00020 -0.00022 -0.00018 -0.00008 -0.00022 -0.00008 -0.00007 -0.00021 -0.00007 -0.00014 -0.00028 -0.00014 -0.00007 -0.00013 -0.00016 -0.00002 -0.00009 -0.00011 0.00000 -0.00007 -0.00009 -0.00024 -0.00028 -0.00028 -0.00022 -0.00027 -0.00026 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2.93043 2.93598 2.91811 2.10178 2.92255 2.09152 2.08921 2.92125 2.09310 2.09825 2.08282 2.08942 2.09292 2.08934 2.08556 2.08936 2.09270 2.08869 2.08821 2.94008 2.09302 2.09165 2.88860 2.08298 2.09409 2.13886 1.89834 1.93518 1.90246 1.91139 1.89386 1.92196 1.83481 1.91208 1.88406 2.02842 1.88002 1.91824 1.98810 1.89105 1.90213 1.92630 1.88918 1.86294 2.00699 1.90143 1.89947 1.89412 1.89970 1.85633 1.93658 1.92024 1.94079 1.89545 1.88808 1.88113 1.95067 1.93013 1.92015 1.89257 1.87740 1.89113 1.94624 1.91079 1.96349 1.87769 1.88896 1.87330 1.99503 1.92236 1.89507 1.90516 1.88202 1.85891 1.98103 1.91975 1.90756 1.84522 1.92823 1.87873 2.05682 2.07160 2.15464 2.88128 -1.21029 0.87820 3.13962 0.01445 -0.97413 -3.09132 1.03175 1.12860 -0.98860 3.13447 -3.03608 1.12991 -1.03020 1.06483 -3.12036 -1.03754 -1.05252 1.04548 3.12829 3.13221 -1.05298 1.02983 1.10327 -1.00706 -3.09550 -3.08496 1.08790 -1.00054 -1.00374 -3.11407 1.08068 0.95137 3.02722 -1.17474 -1.11340 0.96245 3.04368 3.07791 -1.12942 0.95180 1.47520 -0.67579 -2.69661 -2.73240 1.39980 -0.62103 -0.59219 -2.74318 1.51918 -1.10646 3.04661 1.02944 1.02522 -1.10489 -3.12206 3.05814 0.92803 -1.08914 1.02811 -1.12411 3.12979 -3.12102 1.00994 -1.01934 -1.10767 3.02329 0.99401 -1.37998 2.84005 0.78097 0.78149 -1.28167 2.94245 2.79427 0.73111 -1.32796 1.17430 -1.94989 -3.00316 0.15584 -0.97536 2.18364 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.003244 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.462416e-08 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 4 12 12 4 7 8 9 5 13 6 14 15 10 16 17 18 19 20 21 22 23 24 25 26 11 27 28 12 29 30 1.5026 1.4012 1.2492 1.562 1.5532 1.5507 1.5537 1.5442 1.1122 1.5466 1.1068 1.1055 1.5459 1.1076 1.1103 1.1022 1.1057 1.1075 1.1056 1.1036 1.1057 1.1074 1.1053 1.105 1.5558 1.1076 1.1069 1.5287 1.1023 1.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 7 7 8 1 1 1 3 3 5 4 4 4 6 6 14 5 5 5 10 10 16 3 3 3 18 18 19 3 3 3 21 21 22 3 3 3 24 24 25 6 6 6 11 11 27 10 10 10 12 12 29 1 1 2 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 7 8 9 8 9 9 3 5 13 5 13 13 6 14 15 14 15 15 10 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 2 11 11 122.5437 108.7684 110.885 108.9997 109.5099 108.5119 110.1176 105.1278 109.5442 107.9443 116.222 107.7264 109.9095 113.9014 108.3497 108.9923 110.3632 108.2456 106.742 114.9809 108.9411 108.8364 108.5251 108.8512 106.3635 110.958 110.0235 111.2041 108.6022 108.1683 107.7827 111.7679 110.5916 110.0164 108.4369 107.5661 108.3473 111.5157 109.4819 112.4968 107.5824 108.2266 107.3335 114.3205 110.1338 108.5777 109.1554 107.831 106.5068 113.5172 109.9939 109.3063 105.7178 110.474 107.6282 117.8491 118.6932 123.4504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 12 12 12 4 4 7 7 7 8 8 8 9 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 1 1 1 3 3 3 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 6 27 27 27 28 28 28 10 10 29 29 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 4 4 4 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 3 5 13 2 11 1 5 13 1 5 13 1 5 13 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 14 15 6 14 15 6 14 15 10 16 17 10 16 17 10 16 17 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 1 2 1 2 1 165.0215 -69.4109 50.2451 179.9702 0.9138 -55.8094 -177.1047 59.1184 64.6674 -56.6279 179.5952 -173.9514 64.7532 -59.0237 61.0569 -178.7339 -59.3902 -60.2652 59.944 179.2877 179.5067 -60.2842 59.0595 63.2422 -57.676 -177.329 -176.7221 62.3597 -57.2933 -57.4793 -178.3974 61.9496 54.5307 173.4702 -67.2834 -63.7726 55.1669 174.4133 176.3779 -64.6826 54.5639 84.5386 -38.6906 -154.4837 -156.5445 80.2263 -35.5668 -33.9042 -157.1334 87.0735 -63.3947 174.5684 58.9875 58.7316 -63.3053 -178.8861 175.212 53.1751 -62.4057 58.9156 -64.3976 179.3402 -178.823 57.8637 -58.3985 -63.4587 173.2281 56.9659 -79.064 162.7248 44.7601 44.7754 -73.4358 168.5995 160.0967 41.8855 -76.0792 67.2164 -111.7837 -172.1302 8.8698 -55.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,3,2,1/E:(1,2,3)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s3;s3;s3;s6;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.250178 0.000000 2.372250 4.589759 0.000000 1.447663 3.587897 1.526698 0.000000 2.450259 4.276822 2.508908 1.529864 0.000000 3.197168 4.399013 3.863715 2.552307 1.527665 0.000000 2.797056 4.639045 1.538281 2.507315 3.866802 5.045429 0.000000 2.851868 4.883579 1.538331 2.507353 2.925297 4.429150 2.507241 0.000000 3.744554 5.974185 1.538208 2.507226 2.983625 4.219109 2.507116 2.507172 0.000000 3.055981 3.408361 4.582139 3.098928 2.565228 1.524482 5.495849 5.073321 5.308630 0.000000 2.439604 2.389398 4.327738 2.847934 3.108077 2.539855 4.830722 5.053586 5.259095 1.521039 0.000000 1.352379 1.228798 3.671011 2.468817 3.143030 3.272956 3.965503 4.166821 4.937061 2.507370 1.504578 0.000000 2.085286 3.868706 2.152452 1.097033 2.183840 2.691325 2.732044 3.458910 2.731713 3.212432 2.709547 2.718842 0.000000 2.568104 4.188989 2.906309 2.170126 1.097119 2.129791 4.259246 2.740269 3.604903 2.792536 3.481984 3.243987 3.070430 0.000000 3.386181 5.343178 2.663475 2.196373 1.091779 2.101124 4.142994 3.067162 2.552548 3.455653 4.088424 4.197430 2.683612 1.764737 0.000000 4.132682 5.257229 4.629372 3.482506 2.145427 1.097150 5.943202 4.977458 4.816203 2.141070 3.468650 4.211118 3.718431 2.436906 2.369707 0.000000 3.685339 4.922086 4.078481 2.815803 2.156395 1.097255 5.137514 4.948919 4.171802 2.155153 2.790429 3.747284 2.528136 3.041642 2.426985 1.756334 0.000000 2.501922 3.960828 2.199313 2.809378 4.204940 5.317245 1.095436 2.748464 3.480555 5.481852 4.671463 3.545268 3.152618 4.411405 4.703486 6.247427 5.544832 0.000000 3.813148 5.626933 2.185944 3.469866 4.684830 5.966859 1.096168 2.782644 2.728649 6.522838 5.919698 5.020569 3.724665 5.012138 4.786439 6.794380 6.050664 1.761411 0.000000 3.150073 4.815211 2.186265 2.740813 4.181284 5.123037 1.095948 3.473737 2.785601 5.549075 4.726098 4.091754 2.507774 4.787216 4.447773 6.094765 4.996854 1.771678 1.767760 0.000000 3.360329 5.358486 2.206138 2.836496 2.645430 4.134495 3.482840 1.094786 2.739318 4.945410 5.251656 4.564625 3.828941 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13224 0.85941 0.94129 0.87351 1.06817 1.16800 1.23934 0.18132 0.32794 0.41798 1.13249 0.85919 0.97641 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0.25523 0.51179 0.22957 0.51443 0.27328 0.51553 0.27058 0.51364 0.25873 0.51747 0.26583 0.51639 0.26028 0.51872 0.25649 0.51254 0.23262 0.51494 0.26524 -1.4870 -4.5227 1.5349 5.0022 -74.7346 -82.6591 -72.8845 -8.0734 2.3661 2.7392 2.0248 -5.8997 3.8749 -8.0734 2.3661 2.7392 13.8981 -8.9671 -0.1766 -10.7175 -12.0015 4.0551 10.7057 3.2036 1.3891 4.4939 -1783.6538 -882.0991 -319.7099 -30.1901 15.3169 -19.0958 9.6083 -7.4558 -5.0182 -484.9685 -361.3925 -195.0565 7.3054 10.4033 8.6251 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 0 152.1058 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,3,2,1/E:(1,2,3)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s3;s3;s3;s6;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271428 0.000000 2.433708 4.675757 0.000000 1.502620 3.663894 1.562043 0.000000 2.488949 4.280224 2.637440 1.544195 0.000000 3.281923 4.461125 3.972874 2.590720 1.546613 0.000000 2.809101 4.684160 1.553211 2.532522 3.959920 5.098988 0.000000 2.947874 4.999306 1.550748 2.563571 3.103920 4.629710 2.534977 0.000000 3.814686 6.065793 1.553673 2.536553 3.147143 4.325227 2.521655 2.544820 0.000000 3.186341 3.504204 4.732557 3.188434 2.607927 1.545906 5.570254 5.342974 5.436368 0.000000 2.521336 2.450005 4.439815 2.944514 3.160291 2.606011 4.850634 5.245009 5.359547 1.555779 0.000000 1.401239 1.249202 3.769295 2.546890 3.161244 3.324690 4.002502 4.321650 5.031033 2.579773 1.528663 0.000000 2.127118 3.949865 2.175980 1.112199 2.188888 2.671841 2.729052 3.508699 2.733057 3.216056 2.751790 2.769736 0.000000 2.554226 4.110329 3.039475 2.164641 1.106804 2.192792 4.353519 2.963247 3.800191 2.865498 3.505665 3.207036 3.062802 0.000000 3.400262 5.349216 2.720845 2.172083 1.105547 2.164469 4.203149 3.125959 2.692477 3.532490 4.179435 4.225934 2.699175 1.775446 0.000000 4.232567 5.322649 4.762637 3.527816 2.175079 1.107630 6.028184 5.216817 4.953408 2.169039 3.540397 4.273124 3.708403 2.539196 2.440116 0.000000 3.751356 5.010894 4.118791 2.823723 2.175727 1.110348 5.118769 5.070887 4.190505 2.175301 2.874336 3.806980 2.476877 3.099468 2.500536 1.775582 0.000000 2.439620 3.939641 2.202724 2.788560 4.233574 5.317963 1.102203 2.789543 3.495707 5.503451 4.619218 3.510945 3.103914 4.434244 4.704530 6.283105 5.483404 0.000000 3.824205 5.661405 2.193412 3.502131 4.807369 6.048851 1.105680 2.774128 2.759258 6.621487 5.952568 5.060391 3.738892 5.141446 4.875520 6.913975 6.055495 1.793011 0.000000 3.187265 4.895525 2.209868 2.780678 4.258870 5.139347 1.107543 3.511476 2.767800 5.575832 4.724678 4.137004 2.510767 4.864033 4.511240 6.133458 4.938798 1.789631 1.788065 0.000000 3.433841 5.448401 2.213349 2.858900 2.808827 4.340158 3.513855 1.105630 2.792453 5.219827 5.444802 4.699875 3.859197 2.510198 2.612350 4.709245 4.882478 3.825226 3.781623 4.384630 0.000000 2.579075 4.297029 2.196977 2.795291 3.395254 4.826660 2.801303 1.103642 3.510854 5.234465 5.012853 3.854084 3.803871 3.007756 3.723180 5.456643 5.408943 2.603029 3.157789 3.821400 1.792277 0.000000 3.911057 5.901958 2.191145 3.524018 4.138269 5.667519 2.751613 1.105669 2.802047 6.431432 6.271617 5.300718 4.344010 4.033647 4.001686 6.231378 6.027692 3.101002 2.529386 3.775498 1.784045 1.791299 0.000000 4.093990 6.228606 2.214125 2.751317 3.445009 4.291893 2.811867 3.520258 1.107424 5.381136 5.211103 5.125220 2.481267 4.316920 3.062629 4.989815 3.881898 3.821397 3.170837 2.601266 3.804848 4.376490 3.833582 0.000000 4.605506 6.836741 2.186555 3.497738 4.181800 5.420846 2.708544 2.817581 1.105295 6.510058 6.357990 5.894894 3.712962 4.713534 3.684294 6.020011 5.289331 3.737434 2.480777 3.036931 3.178204 3.827306 2.622638 1.785376 0.000000 4.240213 6.485614 2.224609 2.869586 2.898278 4.057560 3.507689 2.781771 1.105044 5.364084 5.601788 5.403985 3.200878 3.500589 2.105192 4.457047 3.997794 4.381059 3.758967 3.818146 2.572918 3.802911 3.121129 1.792493 1.780615 0.000000 3.349818 3.364631 5.083376 3.632088 2.906006 2.189826 5.977211 5.385430 5.939343 1.107593 2.185878 2.715528 3.945685 2.724840 3.861018 2.493326 3.095354 5.783127 6.993196 6.159694 5.176482 5.118966 6.490818 6.065257 6.971953 5.801115 0.000000 4.233358 4.292751 5.718194 4.169606 3.538210 2.169158 6.523319 6.407568 6.281331 1.106862 2.167994 3.482229 4.010185 3.863975 4.324513 2.472558 2.469491 6.489524 7.584933 6.410640 6.247051 6.337009 7.487990 6.097638 7.375639 6.165503 1.774419 0.000000 3.386869 2.521175 5.469276 4.014371 4.225326 3.527866 5.730920 6.235676 6.431417 2.192773 1.102300 2.113014 3.777025 4.471483 5.252520 4.334180 3.762467 5.376541 6.832364 5.551177 6.464928 5.896099 7.251866 6.242321 7.410696 6.701729 2.611871 2.391300 0.000000 2.804195 3.192441 4.248524 2.837403 3.299260 2.744739 4.533639 5.336007 4.958651 2.188263 1.108167 2.179430 2.234583 3.939842 4.159318 3.770709 2.577117 4.477051 5.626575 4.176888 5.614712 5.280833 6.288596 4.602168 5.946056 5.298685 3.091556 2.605064 1.784084 0.000000 1.3404966 0.6823296 0.5319062 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5652 LenP2D= 19502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.41D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.226327633559 -541.353377028544 -0.127049394985 -541.452206038481 -0.098829009937 -540.674693328722 0.777512709760 -541.512051889408 -0.837358560686 -541.586355169875 -0.074303280467 -541.591850713794 -0.005495543920 -541.592112772006 -0.000262058212 -541.592145640340 -0.000032868335 -541.592263331241 -0.000117690900 -541.592263376746 -0.000000045505 -541.592263504977 -0.000000128231 -541.592264227702 -0.000000722725 -541.592264304970 -0.000000077268 -541.592264306062 -0.000000001092 -541.592264306220 -0.000000000158 -541.592264306208 0.000000000012 -541.592264306205 0.000000000003 -541.592264306 18 5.396379236913e+02 -2.839534111817e+03 9.695536369504e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.85023408e-01 -1.77938393e+00 6.03876439e-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 8 8 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 -0.017098309 0.018323676 -0.014436251 0.008111819 0.030524494 -0.015121570 -0.013014513 0.007416207 -0.004786836 -0.012177250 -0.019227784 -0.006418471 0.017754156 -0.007351648 0.001752037 0.001789332 -0.006217822 -0.003112338 -0.001085572 0.003823305 0.000935337 -0.006010656 0.003642082 -0.005337575 -0.004765294 0.000334247 0.003529264 -0.000219079 -0.013189426 0.003922332 0.016395675 0.007063727 0.003560678 0.016100873 -0.013721118 0.017989077 0.002077895 -0.002245352 0.008257921 -0.003283716 0.004639099 -0.005031098 -0.009734675 0.000295888 0.000810228 0.000785875 -0.006752080 -0.003053975 0.000001703 -0.002007415 0.007902563 0.004674280 0.002154025 -0.002200568 -0.006443129 -0.000416397 -0.000640953 0.001526879 -0.000266255 0.007714742 0.001470772 -0.005915243 -0.002353958 0.004886008 0.003551377 -0.000273552 -0.006302319 0.001736203 0.000604554 0.001783461 -0.002696269 0.007273613 -0.004641082 0.003701913 0.000432152 0.002157986 -0.005462950 -0.003794410 0.002293802 0.002966890 -0.005779178 0.006085403 -0.002605621 0.000821752 0.001898015 0.004607661 0.000631347 -0.005018343 -0.006705414 0.006203139 0.030524494 0.007957320 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -541.604798136231 -541.604817373586 -0.000019237355 -541.604816775520 0.000000598066 -541.604817577933 -0.000000802413 -541.604817601546 -0.000000023614 -541.604817608206 -0.000000006660 -541.604817608518 -0.000000000312 -541.604817608528 -0.000000000010 -541.604817609 8 5.388157650042e+02 -2.809167423867e+03 9.549554786421e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 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 -18.790933 -18.746006 -10.020564 -9.963454 -9.921115 -9.916591 -9.912042 -9.908224 -9.905205 -9.890241 -9.878363 -9.877310 -0.990593 -0.920669 -0.756356 -0.740072 -0.692687 -0.634088 -0.621183 -0.614557 -0.593368 -0.529595 -0.506235 -0.481148 -0.460686 -0.432366 -0.410759 -0.403529 -0.396759 -0.385157 -0.381745 -0.370751 -0.362422 -0.348071 -0.340951 -0.336734 -0.325318 -0.319065 -0.314471 -0.306968 -0.300058 -0.291013 -0.282453 -0.280647 -0.266696 -0.240601 -0.211951 -0.039601 0.047261 0.069652 0.076622 0.087739 0.100596 0.105937 0.109383 0.112082 0.120050 0.123301 0.132735 0.139525 0.146845 0.154739 0.161831 0.166425 0.173026 0.175342 0.181573 0.185167 0.194211 0.205426 0.207858 0.215256 0.219587 0.223349 0.232561 0.249859 0.254034 0.268093 0.272019 0.287064 0.290231 0.296461 0.299936 0.311105 0.327589 0.341733 0.348100 0.368972 0.374835 0.378268 0.383782 0.388729 0.402985 0.406441 0.417521 0.433635 0.449142 0.458020 0.461643 0.497728 0.506397 0.519509 0.532106 0.547458 0.557514 0.590526 0.643461 0.680355 0.696232 0.726564 0.784429 0.797419 0.842494 0.872440 0.888614 0.921009 0.944464 0.950387 0.956452 0.973081 0.983182 1.023301 1.043464 1.058233 1.068041 1.093060 1.105462 1.110870 1.126673 1.138391 1.147573 1.161449 1.175643 1.205424 1.248570 1.252436 1.278902 1.299866 1.318968 1.368455 1.405910 1.444821 1.659122 1.758785 22.398093 22.474105 22.540689 22.601371 22.615575 22.646203 22.652411 22.663497 22.672100 22.688799 41.524112 41.557314 29.115181 29.117123 15.957634 15.959503 15.960289 15.956116 15.958579 15.958112 15.956491 15.956427 15.956273 15.956281 2.498443 2.731918 1.436922 1.367367 1.487418 1.512417 1.360126 1.333325 1.609319 1.296731 1.733289 1.292018 1.244032 1.098512 1.176998 1.041936 1.160477 1.095746 1.381573 1.221705 1.713264 1.408518 1.233448 1.162300 1.179649 1.202861 1.265750 1.523142 1.117026 1.353431 1.380767 1.412046 1.853942 2.325430 2.388028 2.268458 2.073114 1.271320 1.066404 1.146770 0.981711 1.285161 1.309332 1.139850 1.219091 1.140079 1.231084 1.193064 1.327692 1.136806 1.101422 1.177521 1.139207 1.175597 1.215996 1.526004 1.166663 1.363688 1.462087 1.368128 1.273455 1.307297 1.671012 1.688972 1.439405 1.370783 1.544727 1.143905 1.324821 1.657123 1.172655 1.429447 1.899299 1.620227 2.005039 1.960812 1.768874 2.261071 1.581014 1.722093 2.104842 2.273742 1.664676 2.784127 1.665683 2.371635 1.929397 2.012113 2.864698 2.293148 2.172758 2.030464 2.105169 1.994129 1.732293 2.454550 2.143158 2.070429 2.628079 2.622478 2.715152 2.905851 2.958971 2.898938 3.068126 3.054265 3.060388 3.032181 3.073046 2.954826 2.732075 2.957336 2.702813 2.765479 2.647048 2.626464 2.708188 2.751764 2.621734 2.675960 2.624332 2.700567 2.720943 2.875290 2.820366 2.812662 2.860677 3.252322 2.818768 2.984994 5.054569 5.324215 57.409720 57.409036 57.410013 57.403030 57.392520 57.398976 57.398621 57.383786 57.382104 57.381598 105.848549 105.842447 5.388157650042D+02 PT1522.900S 2017-06-30T02:23:27.000+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 O O 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 -0.209189 -0.210040 0.318603 0.002126 -0.458498 -0.444356 -0.749071 -0.775967 -0.762779 -0.408047 -0.528012 0.172604 0.217606 0.238456 0.227647 0.215573 0.202084 0.259595 0.212283 0.201277 0.226165 0.258638 0.212289 0.213899 0.227623 0.216703 0.223335 0.224790 0.254841 0.219822 0.00000 -9.91659 -9.91204 -9.90822 -9.90521 -9.89024 -9.87836 -9.87731 -0.99059 -0.92067 -0.75636 -0.74007 -0.69269 -0.63409 -0.62118 -0.61456 -0.59337 -0.52960 -0.50624 -0.48115 -0.46069 -0.43237 -0.41076 -0.40353 -0.39676 -0.38516 -0.38175 -0.37075 -0.36242 -0.34807 -0.34095 -0.33673 -0.32532 -0.31906 -0.31447 -0.30697 -0.30006 -0.29101 -0.28245 -0.28065 -0.26670 -0.24060 -0.21195 -0.03960 0.04726 0.06965 0.07662 0.08774 0.10060 0.10594 0.10938 0.11208 0.12005 0.12330 0.13273 0.13952 0.14684 0.15474 0.16183 0.16642 0.17303 0.17534 0.18157 0.18517 0.19421 0.20543 0.20786 0.21526 0.21959 0.22335 0.23256 0.24986 0.25403 0.26809 0.27202 0.28706 0.29023 0.29646 0.29994 0.31111 0.32759 0.34173 0.34810 0.36897 0.37484 0.37827 0.38378 0.38873 0.40298 0.40644 0.41752 0.43364 0.44914 0.45802 0.46164 0.49773 0.50640 0.51951 0.53211 0.54746 0.55751 0.59053 0.64346 0.68036 0.69623 0.72656 0.78443 0.79742 0.84249 0.87244 0.88861 0.92101 0.94446 0.95039 0.95645 0.97308 0.98318 1.02330 1.04346 1.05823 1.06804 1.09306 1.10546 1.11087 1.12667 1.13839 1.14757 1.16145 1.17564 1.20542 1.24857 1.25244 1.27890 1.29987 1.31897 1.36846 1.40591 1.44482 1.65912 1.75879 22.39809 22.47411 22.54069 22.60137 22.61558 22.64620 22.65241 22.66350 22.67210 22.68880 41.52411 41.55731 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 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 -18.79093 -18.74601 -10.02056 -9.96345 -9.92111 -9.91659 -9.91204 -9.90822 -9.90521 -9.89024 -9.87836 -9.87731 -0.99059 -0.92067 -0.75636 -0.74007 -0.69269 -0.63409 -0.62118 -0.61456 -0.59337 -0.52960 -0.50624 -0.48115 -0.46069 -0.43237 -0.41076 -0.40353 -0.39676 -0.38516 -0.38175 -0.37075 -0.36242 -0.34807 -0.34095 -0.33673 -0.32532 -0.31906 -0.31447 -0.30697 -0.30006 -0.29101 -0.28245 -0.28065 -0.26670 -0.24060 -0.21195 -0.03960 0.04726 0.06965 0.07662 0.08774 0.10060 0.10594 0.10938 0.11208 0.12005 0.12330 0.13273 0.13952 0.14684 0.15474 0.16183 0.16642 0.17303 0.17534 0.18157 0.18517 0.19421 0.20543 0.20786 0.21526 0.21959 0.22335 0.23256 0.24986 0.25403 0.26809 0.27202 0.28706 0.29023 0.29646 0.29994 0.31111 0.32759 0.34173 0.34810 0.36897 0.37484 0.37827 0.38378 0.38873 0.40298 0.40644 0.41752 0.43364 0.44914 0.45802 0.46164 0.49773 0.50640 0.51951 0.53211 0.54746 0.55751 0.59053 0.64346 0.68036 0.69623 0.72656 0.78443 0.79742 0.84249 0.87244 0.88861 0.92101 0.94446 0.95039 0.95645 0.97308 0.98318 1.02330 1.04346 1.05823 1.06804 1.09306 1.10546 1.11087 1.12667 1.13839 1.14757 1.16145 1.17564 1.20542 1.24857 1.25244 1.27890 1.29987 1.31897 1.36846 1.40591 1.44482 1.65912 1.75879 22.39809 22.47411 22.54069 22.60137 22.61558 22.64620 22.65241 22.66350 22.67210 22.68880 41.52411 41.55731 0.58054 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09445 0.08265 0.02785 0.00948 0.00158 0.02309 0.00110 0.00026 -0.01190 0.00591 0.02547 -0.02264 -0.01489 0.00389 -0.00191 -0.01152 -0.00922 0.00026 0.00868 -0.00133 -0.01148 -0.01308 -0.01292 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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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13239 0.85929 0.94865 0.89930 1.04042 1.14405 1.23473 0.21046 0.34289 0.43265 1.13254 0.85915 0.97923 0.84706 1.24232 1.06964 1.06052 0.40604 0.26106 0.36209 1.17440 0.81399 0.72576 0.50256 0.83244 0.85975 0.86485 0.02451 -0.02704 -0.02530 1.17454 0.81390 0.74635 0.58161 0.84964 0.75443 0.90929 0.00297 0.00463 0.11788 1.17426 0.81418 0.72295 0.63765 0.89174 0.88194 0.90057 0.13199 0.11787 0.17484 1.17430 0.81422 0.72238 0.63449 0.85545 0.88969 0.90779 0.06795 0.16355 0.19349 1.17426 0.81425 0.72380 0.71012 0.92127 0.88389 0.89839 0.22303 0.17062 0.20078 1.17424 0.81427 0.72265 0.71285 0.92004 0.92482 0.86344 0.22687 0.23886 0.13752 1.17427 0.81425 0.72366 0.71192 0.90176 0.89207 0.90690 0.21223 0.17816 0.21207 1.17430 0.81428 0.72430 0.62626 0.88920 0.85223 0.91032 0.13527 0.07844 0.18451 1.17425 0.81419 0.72838 0.64045 0.92057 0.87194 0.89104 0.21939 0.08252 0.15390 1.17467 0.81396 0.80467 0.25240 0.79101 0.86346 0.77076 0.09056 0.09217 0.15344 0.51642 0.29958 0.50990 0.25353 0.51389 0.27663 0.51407 0.27240 0.51322 0.29172 0.50809 0.23116 0.51103 0.28187 0.51140 0.29204 0.51355 0.27059 0.50819 0.23959 0.51061 0.28248 0.51074 0.28039 0.50994 0.26779 0.51297 0.27803 0.51200 0.26813 0.51399 0.26911 0.50969 0.24311 0.50917 0.27991 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 O O 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 -0.244822 -0.219658 0.254082 0.044758 -0.447997 -0.423323 -0.720411 -0.735549 -0.727297 -0.389112 -0.496631 0.192905 0.183995 0.236572 0.209488 0.213524 0.195058 0.260749 0.207105 0.196565 0.215860 0.252223 0.206911 0.208863 0.222264 0.209000 0.219867 0.216902 0.247199 0.210913 0.00000 -5.19099284e-01 -1.81730977e+00 6.96531035e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3194 -4.6191 1.7704 5.1197 -73.9005 -82.6502 -73.6146 -8.2432 2.9631 3.2221 2.8212 -5.9284 3.1072 -8.2432 2.9631 3.2221 14.8625 -9.3412 4.1269 -9.3019 -11.2851 6.9977 10.2402 2.4242 4.0615 5.5251 -1858.8700 -903.0581 -336.3707 -25.3724 17.2732 -13.7881 18.6721 -10.6664 1.4961 -502.2250 -379.2670 -203.3298 12.4465 13.1822 9.8268 0 -541.6048176 7.647E-9 2.339E-5 2.0975219,-4.4076437,2.3101218,-6.1286083,2.2029806,2.3955289 C01 [X(C10H18O2)] -0.5190993 -1.8173098 0.696531 @ -0.000067499 -0.000024893 0.000016945 -0.000017073 -0.000028170 -0.000009801 -0.000046968 -0.000011623 0.000000111 0.000074169 0.000030061 -0.000048376 0.000032140 -0.000015350 0.000020182 -0.000024080 0.000048906 -0.000031392 0.000020175 0.000038202 0.000033211 -0.000005917 0.000009009 0.000004856 0.000002864 -0.000005327 0.000011459 0.000004193 -0.000047067 -0.000038680 -0.000014271 0.000080406 0.000028253 0.000080298 -0.000013785 0.000013717 -0.000011830 0.000000070 -0.000000392 -0.000016211 -0.000005757 0.000013433 -0.000004044 -0.000005190 0.000002680 0.000003193 0.000001664 0.000006371 0.000006808 0.000000781 -0.000007585 -0.000011760 -0.000008959 -0.000002455 0.000010143 0.000002197 0.000006642 -0.000010318 -0.000012352 -0.000007097 -0.000002877 0.000002018 0.000006888 -0.000005456 -0.000010230 0.000009189 0.000009901 -0.000012487 0.000011629 0.000006154 0.000008667 -0.000005177 0.000008011 -0.000001555 0.000007879 -0.000008706 0.000007434 0.000010098 -0.000001906 -0.000000574 0.000005756 -0.000002087 0.000003703 -0.000009764 -0.000009809 -0.000013637 -0.000021317 0.000002765 -0.000016161 -0.000027262 152.1058 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,3,2,1/E:(1,2,3)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s3;s3;s3;s6;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000093691 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,3,2,1/E:(1,2,3)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s3;s3;s3;s6;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21954.inp" -scrdir="/scratch/" chk=000093691-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 000093691 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 16 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000284 0.000063 0.015462 0.003464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.545894e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.7913355778 156 360 156 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 152.1058 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,3,2,1/E:(1,2,3)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s3;s3;s3;s6;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271429 0.000000 2.433708 4.675757 0.000000 1.502620 3.663894 1.562043 0.000000 2.488949 4.280225 2.637440 1.544195 0.000000 3.281923 4.461125 3.972874 2.590721 1.546613 0.000000 2.809101 4.684160 1.553211 2.532522 3.959920 5.098988 0.000000 2.947873 4.999306 1.550748 2.563570 3.103920 4.629710 2.534976 0.000000 3.814686 6.065793 1.553672 2.536552 3.147143 4.325227 2.521655 2.544820 0.000000 3.186342 3.504205 4.732558 3.188435 2.607928 1.545905 5.570255 5.342974 5.436368 0.000000 2.521336 2.450005 4.439815 2.944514 3.160291 2.606011 4.850634 5.245009 5.359547 1.555779 0.000000 1.401240 1.249202 3.769296 2.546890 3.161244 3.324691 4.002502 4.321650 5.031034 2.579773 1.528662 0.000000 2.127118 3.949866 2.175979 1.112200 2.188889 2.671842 2.729052 3.508699 2.733056 3.216057 2.751791 2.769736 0.000000 2.554226 4.110329 3.039475 2.164641 1.106804 2.192792 4.353519 2.963247 3.800190 2.865498 3.505665 3.207037 3.062803 0.000000 3.400262 5.349216 2.720845 2.172082 1.105547 2.164469 4.203149 3.125959 2.692477 3.532489 4.179436 4.225935 2.699176 1.775446 0.000000 4.232566 5.322650 4.762637 3.527816 2.175079 1.107630 6.028183 5.216817 4.953408 2.169038 3.540397 4.273124 3.708403 2.539195 2.440115 0.000000 3.751357 5.010894 4.118791 2.823723 2.175727 1.110348 5.118769 5.070887 4.190504 2.175301 2.874337 3.806981 2.476878 3.099468 2.500536 1.775582 0.000000 2.439619 3.939641 2.202724 2.788560 4.233574 5.317963 1.102203 2.789542 3.495707 5.503451 4.619218 3.510945 3.103913 4.434243 4.704530 6.283105 5.483404 0.000000 3.824204 5.661404 2.193412 3.502130 4.807369 6.048851 1.105679 2.774127 2.759258 6.621486 5.952567 5.060390 3.738891 5.141446 4.875520 6.913974 6.055494 1.793011 0.000000 3.187265 4.895525 2.209868 2.780678 4.258870 5.139348 1.107543 3.511476 2.767801 5.575832 4.724678 4.137004 2.510766 4.864033 4.511241 6.133458 4.938798 1.789631 1.788065 0.000000 3.433841 5.448402 2.213349 2.858900 2.808826 4.340158 3.513854 1.105631 2.792452 5.219827 5.444802 4.699876 3.859197 2.510199 2.612350 4.709245 4.882478 3.825226 3.781622 4.384631 0.000000 2.579075 4.297030 2.196977 2.795291 3.395255 4.826661 2.801303 1.103642 3.510854 5.234465 5.012853 3.854085 3.803871 3.007757 3.723180 5.456643 5.408943 2.603029 3.157789 3.821400 1.792277 0.000000 3.911057 5.901958 2.191145 3.524018 4.138269 5.667519 2.751612 1.105670 2.802047 6.431432 6.271617 5.300718 4.344010 4.033648 4.001686 6.231378 6.027692 3.101002 2.529385 3.775498 1.784046 1.791299 0.000000 4.093990 6.228606 2.214125 2.751317 3.445009 4.291893 2.811867 3.520258 1.107425 5.381136 5.211103 5.125220 2.481267 4.316920 3.062629 4.989814 3.881898 3.821397 3.170837 2.601266 3.804848 4.376490 3.833582 0.000000 4.605505 6.836741 2.186555 3.497738 4.181801 5.420846 2.708544 2.817581 1.105295 6.510058 6.357990 5.894895 3.712961 4.713534 3.684294 6.020011 5.289331 3.737434 2.480776 3.036931 3.178204 3.827306 2.622637 1.785377 0.000000 4.240213 6.485614 2.224609 2.869586 2.898279 4.057560 3.507689 2.781771 1.105044 5.364085 5.601789 5.403986 3.200878 3.500589 2.105193 4.457047 3.997794 4.381059 3.758967 3.818147 2.572918 3.802912 3.121130 1.792494 1.780615 0.000000 3.349818 3.364632 5.083376 3.632089 2.906006 2.189826 5.977211 5.385430 5.939343 1.107593 2.185878 2.715528 3.945685 2.724840 3.861019 2.493326 3.095354 5.783127 6.993195 6.159695 5.176482 5.118967 6.490819 6.065257 6.971954 5.801116 0.000000 4.233358 4.292751 5.718194 4.169606 3.538210 2.169158 6.523319 6.407568 6.281331 1.106861 2.167994 3.482229 4.010186 3.863975 4.324513 2.472558 2.469491 6.489523 7.584932 6.410640 6.247051 6.337010 7.487991 6.097638 7.375640 6.165503 1.774419 0.000000 3.386869 2.521176 5.469276 4.014371 4.225326 3.527865 5.730921 6.235676 6.431417 2.192773 1.102300 2.113014 3.777026 4.471482 5.252520 4.334179 3.762468 5.376541 6.832363 5.551177 6.464928 5.896099 7.251866 6.242320 7.410696 6.701729 2.611871 2.391299 0.000000 2.804195 3.192440 4.248524 2.837403 3.299260 2.744739 4.533639 5.336007 4.958651 2.188263 1.108167 2.179429 2.234583 3.939841 4.159318 3.770709 2.577117 4.477050 5.626575 4.176888 5.614712 5.280833 6.288596 4.602168 5.946057 5.298686 3.091556 2.605064 1.784083 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:7,8,9,6,10,5,11,4,12,3,2,1/E:(1,2,3)/CRV:9.3,11.1/rA:30OO1CCCCCCCCCC3HHHHHHHHHHHHHHHHHH/rB:;;s1s3;s4;s5;s3;s3;s3;s6;s10;s1s2s11;s4;s5;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3404965 0.6823296 0.5319062 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= 5886 NPrTT= 29226 LenC2= 5652 LenP2D= 19502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.41D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.255784429416 -541.372637067019 -0.116852637603 -541.432874607507 -0.060237540488 -540.853872352756 0.579002254751 -541.556499669336 -0.702627316580 -541.590054927823 -0.033555258487 -541.604341349310 -0.014286421486 -541.604772779902 -0.000431430593 -541.604803163831 -0.000030383929 -541.604829776451 -0.000026612620 -541.604830158982 -0.000000382531 -541.604830166615 -0.000000007632 -541.604830365748 -0.000000199133 -541.604830419946 -0.000000054198 -541.604830422032 -0.000000002086 -541.604830422133 -0.000000000101 -541.604830422134 0.000000000000 -541.604830422 17 5.388156833615e+02 -2.809167440547e+03 9.549555911854e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931964. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.16D+02 4.52D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 3.30D+01 2.03D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 6.73D-02 3.12D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 2.32D-05 3.85D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.40D-09 3.67D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 6.09D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.628 -4.548 113.418 0.122 -1.696 93.502 189.855 -20.322 190.596 3.216 -11.008 159.015 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1398.900S 2017-06-30T02:29:47.000+02:00 -18.79093 -18.74600 -10.02056 -9.96346 -9.92112 -9.91659 -9.91204 -9.90822 -9.90520 -9.89025 -9.87836 -9.87731 -0.99059 -0.92066 -0.75635 -0.74007 -0.69269 -0.63409 -0.62119 -0.61456 -0.59337 -0.52959 -0.50623 -0.48115 -0.46069 -0.43236 -0.41076 -0.40353 -0.39676 -0.38516 -0.38175 -0.37075 -0.36242 -0.34807 -0.34095 -0.33673 -0.32532 -0.31907 -0.31447 -0.30697 -0.30005 -0.29101 -0.28245 -0.28065 -0.26669 -0.24060 -0.21195 -0.03960 0.04726 0.06965 0.07662 0.08774 0.10060 0.10594 0.10939 0.11208 0.12005 0.12330 0.13273 0.13952 0.14684 0.15474 0.16184 0.16643 0.17302 0.17534 0.18157 0.18517 0.19422 0.20543 0.20785 0.21525 0.21959 0.22335 0.23257 0.24986 0.25404 0.26810 0.27203 0.28707 0.29024 0.29645 0.29993 0.31111 0.32759 0.34173 0.34810 0.36898 0.37484 0.37827 0.38379 0.38874 0.40298 0.40644 0.41753 0.43363 0.44916 0.45802 0.46164 0.49772 0.50641 0.51951 0.53209 0.54745 0.55751 0.59049 0.64346 0.68035 0.69624 0.72656 0.78443 0.79743 0.84246 0.87246 0.88862 0.92101 0.94447 0.95038 0.95645 0.97309 0.98318 1.02331 1.04346 1.05824 1.06804 1.09306 1.10546 1.11087 1.12667 1.13840 1.14757 1.16145 1.17564 1.20542 1.24857 1.25243 1.27891 1.29986 1.31897 1.36846 1.40592 1.44482 1.65915 1.75878 22.39810 22.47411 22.54069 22.60137 22.61557 22.64620 22.65241 22.66350 22.67210 22.68879 41.52412 41.55732 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 O O 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 -0.244823 -0.219721 0.254035 0.044633 -0.448039 -0.423055 -0.720409 -0.735550 -0.727418 -0.389276 -0.496610 0.193023 0.184015 0.236582 0.209501 0.213491 0.195004 0.260758 0.207113 0.196576 0.215869 0.252234 0.206918 0.208893 0.222285 0.209034 0.219889 0.216909 0.247224 0.210916 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.244823 -0.219721 0.254035 0.228647 -0.001956 -0.014560 -0.055962 -0.060529 -0.087206 0.047522 -0.038470 0.193023 0.00000 -4.35657252e-01 1.85138095e+00 -6.63180643e-01 1.27627746e+02 -4.54790802e+00 1.13417572e+02 1.21875862e-01 -1.69617945e+00 9.35021772e+01 -17.6551 -8.9688 -0.0005 -0.0004 0.0004 11.3780 57.5778 78.5065 101.7590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 57.5319 78.2611 101.7490 150.6964 174.7333 213.5382 232.9090 241.1539 261.9760 281.7442 306.4208 315.5836 336.6437 378.0738 393.7107 421.4421 466.6128 479.1141 513.4819 565.8836 663.2606 730.2474 773.4150 827.3873 834.4699 845.1898 914.3943 924.4996 930.5202 931.2458 946.9645 968.2094 979.0418 1014.3315 1026.8265 1047.7388 1077.7039 1110.5476 1125.7176 1150.8977 1190.6822 1223.0018 1231.5781 1242.1009 1257.7940 1278.2159 1295.6264 1316.2401 1318.7201 1345.6567 1351.0170 1364.5552 1374.7555 1377.3861 1403.6315 1444.3824 1458.2619 1459.3032 1466.4821 1467.5521 1471.9211 1473.7593 1485.1812 1486.7136 1500.3812 1649.4223 2953.6245 2964.3124 2970.0464 2974.7792 2981.9439 2986.3078 2990.8525 2994.1682 3029.2703 3046.0338 3055.2651 3060.7733 3066.1332 3069.4803 3075.6717 3084.7039 3091.4027 3102.1465 3.4320 3.0243 3.8946 2.7477 1.4751 1.8045 1.3358 1.8963 1.1598 2.1740 2.4072 3.8391 2.2397 2.5200 2.8748 2.7436 1.8115 2.7371 2.4714 4.1090 3.6012 3.6255 2.9805 2.4088 2.0802 2.0699 2.5448 2.1234 1.5606 1.7035 1.2238 2.2280 2.9219 1.6091 1.4611 1.8990 1.8996 2.3684 2.0483 1.4351 1.6848 2.2866 1.7134 1.5101 2.1571 1.4186 1.3563 1.3656 1.3170 1.4373 1.4890 1.4152 1.2080 1.2037 1.2078 1.0789 1.0904 1.0520 1.0524 1.0832 1.0813 1.0502 1.0560 1.0546 1.0631 10.6308 1.0831 1.0636 1.0362 1.0371 1.0367 1.0631 1.0650 1.0615 1.0949 1.1023 1.1018 1.0986 1.0982 1.0988 1.0980 1.0964 1.0999 1.0983 0.0067 0.0109 0.0238 0.0368 0.0265 0.0485 0.0427 0.0650 0.0469 0.1017 0.1332 0.2253 0.1496 0.2122 0.2626 0.2871 0.2324 0.3702 0.3839 0.7752 0.9334 1.1391 1.0504 0.9715 0.8534 0.8712 1.2537 1.0693 0.7962 0.8704 0.6466 1.2306 1.6501 0.9755 0.9076 1.2282 1.2999 1.7210 1.5294 1.1200 1.4073 2.0151 1.5312 1.3727 2.0107 1.3656 1.3414 1.3939 1.3494 1.5334 1.6013 1.5526 1.3451 1.3454 1.4021 1.3261 1.3661 1.3200 1.3335 1.3746 1.3803 1.3440 1.3723 1.3734 1.4100 17.0404 5.5671 5.5066 5.3856 5.4073 5.4315 5.5858 5.6129 5.6069 5.9198 6.0258 6.0595 6.0642 6.0829 6.0996 6.1198 6.1468 6.1929 6.2275 1.3913 1.0142 0.6019 1.3892 1.7027 2.8373 0.1553 0.0574 0.0182 0.2063 1.2242 1.4505 0.4405 1.1850 0.2790 0.6535 1.9219 0.6884 0.6608 11.5850 5.2000 2.7491 1.0590 0.4270 8.1762 9.7253 56.6838 5.9574 2.6309 0.9768 0.7144 19.8568 62.4638 15.2883 0.9589 10.7070 86.0630 37.9289 78.9530 64.4811 18.7806 3.1921 47.2093 2.7504 33.5001 15.5053 2.7006 12.1416 0.9303 1.4595 5.5597 1.1204 25.8939 21.5092 19.8306 5.9987 22.6549 1.6278 4.0942 12.2539 10.3005 1.3561 7.7629 13.2714 28.7657 286.8782 20.2893 33.2542 27.1321 46.7608 15.8338 19.1841 22.9346 26.7246 50.2251 27.0804 44.9189 4.2713 64.6400 18.2419 80.4508 17.3248 15.7874 25.2031 8 8 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 -0.03 -0.03 -0.04 0.03 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