Gaussian 09 GINC-KIMIK2029 CBGUSER 000013420 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19628.inp" -scrdir="/scratch/" chk=000013420.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 000013420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 3 4 13 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 12 31 32 1.2327 1.5363 1.5356 1.0992 1.0927 1.5312 1.0979 1.0972 1.5307 1.0972 1.0979 1.5308 1.0984 1.0896 1.5317 1.0871 1.0985 1.5343 1.0915 1.0975 1.5295 1.0972 1.0931 1.5318 1.0971 1.0965 1.5193 1.0949 1.0971 1.5191 1.0963 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 1 1 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 10 11 11 116.8302 105.9986 110.9743 106.1574 111.2417 104.6388 117.8939 107.5733 108.7155 107.7697 108.3874 105.8691 117.4065 108.7295 107.8178 108.552 107.761 106.001 114.1638 107.8999 109.8273 107.8888 111.9492 104.562 114.641 110.092 107.8842 111.2018 107.7387 104.7196 113.2626 111.7295 108.0913 109.0287 108.4982 105.9168 112.2856 107.768 111.7144 108.8488 109.7156 106.2712 114.1956 108.1805 109.5154 108.9447 109.1617 106.5622 111.3933 112.7904 109.3308 110.0549 106.5243 106.4314 112.6075 109.6016 110.9414 106.8142 110.191 106.4124 120.5597 121.2353 118.2042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 9 9 31 31 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 1 11 1 11 1 11 1 10 1 10 1 10 -70.1169 167.8873 53.674 171.8854 49.8895 -64.3237 58.8389 -63.157 -177.3702 75.1498 -48.5078 -163.0086 -166.9387 69.4037 -45.0971 -53.678 -177.3356 68.1636 -58.3185 -178.2331 68.3559 63.577 -56.3375 -169.7485 177.7266 57.812 -55.599 62.9894 -63.2713 -176.995 -173.2633 60.4761 -53.2476 -58.8815 174.8578 61.1342 165.241 41.6424 -74.5107 -74.8383 161.5632 45.4101 39.6763 -83.9223 159.9247 -160.8074 79.3267 -37.0523 -35.123 -154.9889 88.6321 79.0961 -40.7698 -157.1488 -72.6368 165.8842 50.117 52.431 -69.048 175.1847 167.3466 45.8676 -69.8996 95.3528 -28.9862 -147.1859 -145.412 90.2489 -27.9508 -29.51 -153.8491 87.9512 -62.99 178.2649 61.0437 58.0664 -60.6788 -177.8999 174.0639 55.3188 -61.9023 89.0346 -90.6539 -145.0991 35.2124 -30.1128 150.1987 -47.2886 132.3977 73.0738 -107.2399 -171.736 7.9503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6115 LenP2D= 21130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.76D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00291 0.00340 0.00471 0.00529 0.00891 0.01019 0.01097 0.01962 0.02057 0.02977 0.03221 0.03311 0.03353 0.03743 0.03912 0.04128 0.04405 0.04505 0.04604 0.04748 0.04765 0.04805 0.04925 0.05033 0.05320 0.05664 0.06243 0.06282 0.06965 0.08023 0.08344 0.08471 0.08646 0.08707 0.08746 0.08847 0.09001 0.09089 0.09174 0.09236 0.09518 0.12354 0.12473 0.12577 0.12713 0.12735 0.13187 0.13322 0.13884 0.14962 0.20116 0.21878 0.22125 0.22969 0.23540 0.24808 0.25261 0.27534 0.28231 0.28571 0.28650 0.29077 0.29319 0.29337 0.30086 0.30289 0.30701 0.32116 0.33794 0.33830 0.33870 0.33916 0.33951 0.33963 0.33968 0.33996 0.34003 0.34023 0.34091 0.34119 0.34305 0.34473 0.34510 0.34614 0.34828 0.35315 0.36347 0.38481 0.84494 RFO step: Lambda=-4.85850546D-08. 1 2 0.00044189 0.00000014 0.00000046 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.38684 2.94076 2.93955 2.09586 2.09361 2.93702 2.09861 2.09805 2.93430 2.09726 2.09811 2.93000 2.09670 2.09007 2.93244 2.08234 2.09593 2.93128 2.09086 2.09448 2.96279 2.09213 2.09145 2.93108 2.08949 2.09456 2.89472 2.09214 2.08830 2.90293 2.10060 2.08769 2.04045 1.86399 1.91899 1.87377 1.91794 1.83635 2.05409 1.87833 1.89039 1.88347 1.89680 1.85064 2.03452 1.89224 1.89180 1.89883 1.88752 1.85050 1.99307 1.89000 1.91241 1.89893 1.92481 1.83777 1.99748 1.90180 1.89967 1.91698 1.89561 1.84618 2.00372 1.92430 1.89870 1.88613 1.90074 1.84342 1.99349 1.90523 1.93272 1.88976 1.88734 1.84937 1.98026 1.90040 1.92062 1.88325 1.90218 1.87387 1.93551 1.91092 1.90100 1.94153 1.87451 1.89933 1.97133 1.90551 1.95365 1.86017 1.92077 1.84565 2.09559 2.10498 2.08236 -1.23330 2.91910 0.92545 2.95234 0.82155 -1.17210 0.96869 -1.16210 3.12744 1.36441 -0.78420 -2.78554 -2.82642 1.30815 -0.69319 -0.83809 -2.98671 1.29514 -1.06932 3.09550 1.09962 1.05883 -1.05953 -3.05541 3.05835 0.93999 -1.05589 1.18103 -0.97255 -2.97798 -2.95695 1.17265 -0.83278 -0.95444 -3.10802 1.16973 2.80245 0.66749 -1.34634 -1.36731 2.78091 0.76708 0.64015 -1.49481 2.77454 -2.71858 1.44660 -0.58296 -0.57318 -2.69119 1.56243 1.43821 -0.67980 -2.70935 -1.22516 2.96061 0.91117 0.93030 -1.16712 3.06663 2.92474 0.82732 -1.22212 1.45364 -0.69531 -2.77030 -2.70302 1.43122 -0.64377 -0.70658 -2.85553 1.35267 -1.09900 3.11803 1.08064 1.00813 -1.05803 -3.09542 3.03768 0.97152 -1.06587 1.51557 -1.60171 -2.63642 0.52948 -0.55972 2.60618 -0.63450 2.48265 1.45790 -1.70813 -2.83190 0.28525 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 0.00006 0.00006 -0.00005 0.00001 0.00004 0.00000 0.00000 0.00002 0.00002 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-0.00014 0.00005 -0.00003 -0.00022 -0.00002 -0.00004 -0.00009 0.00011 0.00009 -0.00007 0.00012 0.00011 0.00004 -0.00018 -0.00010 -0.00007 -0.00028 -0.00020 -0.00008 -0.00029 -0.00022 0.00022 0.00030 0.00019 0.00003 0.00011 0.00000 0.00003 0.00012 0.00001 -0.00002 0.00017 0.00000 0.00016 0.00035 0.00018 0.00015 0.00033 0.00017 -0.00030 -0.00025 -0.00028 -0.00036 -0.00031 -0.00035 -0.00030 -0.00024 -0.00028 0.00026 0.00004 0.00009 -0.00013 0.00028 0.00006 0.00020 0.00041 0.00017 0.00038 0.00014 0.00036 0.00001 -0.00006 0.00001 0.00000 -0.00001 -0.00009 -0.00003 -0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00002 -0.00005 -0.00003 0.00000 -0.00003 0.00004 0.00002 -0.00004 0.00010 -0.00001 -0.00002 -0.00001 -0.00003 -0.00004 -0.00005 -0.00007 -0.00003 -0.00001 0.00000 -0.00002 0.00010 0.00001 -0.00015 0.00003 -0.00002 0.00003 -0.00020 -0.00006 0.00017 0.00000 0.00004 0.00006 0.00006 -0.00005 -0.00005 -0.00010 0.00012 0.00001 -0.00009 0.00005 -0.00009 0.00007 0.00000 0.00007 0.00012 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0.00038 0.00043 0.00043 0.00056 0.00061 0.00045 0.00058 0.00063 -0.00008 -0.00028 -0.00042 -0.00033 -0.00054 -0.00067 -0.00021 -0.00042 -0.00056 0.00028 0.00041 0.00038 0.00022 0.00034 0.00031 0.00022 0.00034 0.00031 -0.00012 -0.00010 -0.00005 0.00007 0.00009 0.00015 0.00021 0.00023 0.00029 0.00037 0.00015 0.00021 0.00030 0.00008 0.00014 0.00024 0.00002 0.00008 0.00035 0.00061 0.00044 0.00035 0.00061 0.00044 0.00029 0.00055 0.00038 0.00007 0.00029 -0.00003 0.00030 0.00052 0.00020 0.00020 0.00042 0.00011 -0.00005 -0.00008 -0.00006 -0.00029 -0.00032 -0.00030 -0.00023 -0.00026 -0.00024 -0.00059 -0.00082 -0.00084 -0.00107 -0.00042 -0.00066 0.00050 0.00073 0.00067 0.00090 0.00044 0.00068 2.38689 2.94076 2.93962 2.09581 2.09361 2.93696 2.09858 2.09803 2.93432 2.09725 2.09809 2.93003 2.09666 2.09001 2.93242 2.08232 2.09587 2.93133 2.09090 2.09443 2.96296 2.09212 2.09146 2.93110 2.08946 2.09451 2.89472 2.09209 2.08822 2.90297 2.10061 2.08765 2.04064 1.86405 1.91876 1.87376 1.91791 1.83638 2.05384 1.87825 1.89061 1.88351 1.89683 1.85070 2.03460 1.89223 1.89172 1.89870 1.88766 1.85050 1.99300 1.89011 1.91229 1.89906 1.92467 1.83789 1.99763 1.90175 1.89971 1.91684 1.89558 1.84621 2.00381 1.92429 1.89868 1.88607 1.90076 1.84338 1.99337 1.90539 1.93270 1.88989 1.88730 1.84926 1.98024 1.90030 1.92077 1.88311 1.90217 1.87399 1.93507 1.91094 1.90100 1.94158 1.87464 1.89958 1.97144 1.90564 1.95368 1.86007 1.92067 1.84555 2.09558 2.10503 2.08232 -1.23354 2.91904 0.92524 2.95195 0.82134 -1.17245 0.96834 -1.16226 3.12713 1.36466 -0.78383 -2.78511 -2.82599 1.30871 -0.69257 -0.83765 -2.98614 1.29577 -1.06940 3.09522 1.09920 1.05850 -1.06006 -3.05608 3.05813 0.93957 -1.05645 1.18132 -0.97214 -2.97760 -2.95674 1.17299 -0.83247 -0.95422 -3.10768 1.17004 2.80233 0.66739 -1.34639 -1.36724 2.78100 0.76723 0.64036 -1.49458 2.77483 -2.71821 1.44675 -0.58275 -0.57289 -2.69111 1.56257 1.43845 -0.67977 -2.70928 -1.22481 2.96121 0.91161 0.93065 -1.16651 3.06707 2.92503 0.82787 -1.22174 1.45371 -0.69502 -2.77033 -2.70272 1.43173 -0.64357 -0.70637 -2.85510 1.35278 -1.09905 3.11795 1.08058 1.00784 -1.05835 -3.09572 3.03745 0.97126 -1.06611 1.51498 -1.60253 -2.63726 0.52841 -0.56014 2.60552 -0.63400 2.48339 1.45856 -1.70724 -2.83145 0.28593 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.002073 0.000442 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.265971e-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 R31 R32 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 3 4 13 14 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 12 31 32 1.2631 1.5562 1.5555 1.1091 1.1079 1.5542 1.1105 1.1102 1.5528 1.1098 1.1103 1.5505 1.1095 1.106 1.5518 1.1019 1.1091 1.5512 1.1064 1.1084 1.5678 1.1071 1.1067 1.5511 1.1057 1.1084 1.5318 1.1071 1.1051 1.5362 1.1116 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 4 4 13 2 2 2 5 5 15 2 2 2 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 12 12 31 1 1 10 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 4 13 14 13 14 14 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 12 31 32 31 32 32 10 11 11 116.9093 106.799 109.95 107.3592 109.8899 105.215 117.6908 107.6204 108.3113 107.915 108.6788 106.0337 116.5695 108.4172 108.392 108.795 108.1467 106.026 114.1947 108.2889 109.5732 108.8007 110.2836 105.2962 114.4473 108.965 108.8431 109.8349 108.6105 105.7785 114.8047 110.2543 108.7876 108.0671 108.9045 105.6199 114.2185 109.1614 110.7366 108.2751 108.1368 105.9613 113.4604 108.885 110.0432 107.902 108.9868 107.365 110.8963 109.4877 108.9193 111.2414 107.4014 108.8234 112.9486 109.1774 111.9358 106.58 110.0518 105.748 120.0682 120.6063 119.3106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 4 4 4 13 13 13 14 14 14 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 9 9 31 31 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 5 15 16 5 15 16 5 15 16 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 12 31 32 12 31 32 12 31 32 1 11 1 11 1 11 1 10 1 10 1 -70.6627 167.2521 53.0243 169.1567 47.0715 -67.1563 55.5019 -66.5834 179.1889 78.175 -44.9316 -159.5995 -161.9421 74.9513 -39.7166 -48.0193 -171.1259 74.2062 -61.2677 177.3593 63.0038 60.6664 -60.7066 -175.0621 175.2303 53.8573 -60.4982 67.6683 -55.7228 -170.6257 -169.4209 67.188 -47.7149 -54.6854 -178.0764 67.0206 160.5688 38.2446 -77.1396 -78.3413 159.3344 43.9503 36.6781 -85.6462 158.9697 -155.7632 82.8839 -33.4012 -32.841 -154.194 89.5209 82.4035 -38.9494 -155.2345 -70.1965 169.6303 52.2061 53.3021 -66.8711 175.7047 167.575 47.4018 -70.0224 83.2873 -39.8384 -158.7264 -154.8715 82.0028 -36.8852 -40.4839 -163.6096 77.5024 -62.9679 178.6501 61.9163 57.7614 -60.6207 -177.3545 174.0462 55.6641 -61.0697 86.836 -91.7714 -151.0556 30.3371 -32.0695 149.3231 -36.3541 142.2456 83.5314 -97.8689 -162.2559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.203155 0.000000 5.502130 1.536321 0.000000 5.332836 1.535640 2.616897 0.000000 4.668241 2.627882 1.531161 3.335452 0.000000 4.353577 2.620127 3.373016 1.530670 3.405612 0.000000 3.489731 3.174394 2.570348 4.003878 1.530788 3.807672 0.000000 3.227269 3.216372 4.143768 2.577612 4.022065 1.531703 3.817537 0.000000 2.938580 4.491700 3.922198 4.986759 2.559765 4.340643 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 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 1.13249 0.85918 0.97572 0.84355 0.98575 1.33630 1.06817 0.30743 0.43182 0.24452 1.17426 0.81423 0.72356 0.61880 0.92386 0.85949 0.89067 0.16536 0.05835 0.16798 1.17428 0.81422 0.72560 0.61397 0.88545 0.87880 0.90502 0.15104 0.10529 0.14571 1.17427 0.81422 0.72521 0.61599 0.88080 0.89293 0.89790 0.13694 0.12417 0.13421 1.17425 0.81420 0.72483 0.60881 0.87131 0.91634 0.89089 0.05238 0.18788 0.16721 1.17425 0.81417 0.72502 0.61663 0.86928 0.92536 0.88438 0.05047 0.17273 0.16023 1.17425 0.81421 0.72445 0.61409 0.86182 0.92947 0.88898 0.04508 0.18469 0.14178 1.17425 0.81423 0.72660 0.61186 0.84695 0.93062 0.90017 0.03414 0.22414 0.14386 1.17426 0.81422 0.72505 0.62595 0.89138 0.87188 0.90969 0.10064 0.14216 0.15071 1.17422 0.81413 0.72721 0.65638 0.89601 0.88199 0.92453 0.11699 0.14046 0.18708 1.17423 0.81413 0.72881 0.63360 0.92181 0.88202 0.89849 0.19661 0.09325 0.17099 1.17467 0.81380 0.79732 0.34520 0.69864 0.93149 0.81718 0.14165 0.03981 0.05677 0.51911 0.28506 0.52165 0.27140 0.51925 0.28936 0.51940 0.28238 0.51895 0.28459 0.51920 0.29121 0.51989 0.27343 0.52577 0.27239 0.52706 0.26636 0.51993 0.26925 0.52313 0.26365 0.51917 0.27598 0.51887 0.25544 0.52063 0.25167 0.51529 0.25034 0.51863 0.28050 0.51725 0.26613 0.51387 0.24623 0.51129 0.25098 0.52017 0.26592 2.0222 0.3191 -2.2529 3.0441 -82.1447 -71.8491 -77.4316 -0.1060 7.0240 -0.2113 -5.0029 5.2927 -0.2898 -0.1060 7.0240 -0.2113 3.8342 4.1381 1.2105 -9.4771 0.3838 -18.7274 0.8934 -0.3960 3.1567 0.0464 -1696.2758 -1094.4649 -319.7597 -0.4925 42.1630 -10.5339 2.0845 -5.2845 -3.1261 -453.8965 -341.0941 -237.8184 0.5505 -4.3871 1.5738 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947002 0.000000 5.308897 1.556184 0.000000 5.182795 1.555540 2.651892 0.000000 4.564599 2.661790 1.554203 3.383587 0.000000 4.276691 2.644145 3.434062 1.552765 3.476239 0.000000 3.382810 3.241880 2.606686 4.108618 1.550491 3.927406 0.000000 3.253148 3.285430 4.290700 2.610272 4.225815 1.551781 4.100623 0.000000 2.910581 4.524159 3.976544 5.039893 2.613068 4.389128 1.551167 4.381902 0.000000 2.424991 4.497066 5.164973 3.972446 4.627652 2.619582 4.190253 1.567839 3.898439 0.000000 2.435332 4.662762 4.486664 4.701328 3.255151 3.629019 2.593761 3.484813 1.551060 2.647677 0.000000 1.263062 4.509297 4.821186 4.468348 3.979441 3.338271 3.139353 2.553004 2.573640 1.531822 1.536162 0.000000 5.853742 1.109079 2.156247 2.163155 3.556122 3.536395 4.148619 4.118603 5.530458 5.452511 5.753834 5.526941 0.000000 4.106068 1.107891 2.196735 2.195395 2.900283 2.824818 2.905026 2.911653 4.141982 4.017273 4.302820 3.893982 1.761370 0.000000 5.712470 2.168242 1.110534 3.556596 2.170411 4.430567 2.838986 5.094958 4.347364 5.949926 5.139638 5.440509 2.369323 2.546224 0.000000 6.272112 2.177149 1.110240 2.843091 2.180235 3.771775 3.542496 4.911640 4.775334 5.845651 5.189917 5.650353 2.514433 3.098828 1.773981 0.000000 6.098223 2.177671 2.789275 1.109823 3.578291 2.180187 4.640438 3.540178 5.559203 4.781220 5.255689 5.273039 2.579733 3.094245 3.748521 2.530021 0.000000 5.646850 2.177671 3.548119 1.110273 4.425227 2.172018 5.005126 2.800202 5.948299 4.332154 5.533503 5.044907 2.349015 2.609387 4.295964 3.730520 1.773350 0.000000 5.412195 3.578022 2.174599 4.329502 1.109527 4.476710 2.178051 5.307620 3.005939 5.610159 3.886671 4.854726 4.325123 3.905393 2.484464 2.450991 4.328271 5.386141 0.000000 4.538210 2.948285 2.188738 3.126430 1.106019 2.868483 2.194603 3.812776 2.719618 4.111567 2.845859 3.682489 3.950796 3.283284 3.087564 2.512459 3.211918 4.223074 1.761193 0.000000 4.061092 2.860613 3.130483 2.176570 2.736741 1.101925 3.267216 2.186931 3.559876 2.688367 2.837003 2.996229 3.898015 3.068836 4.166631 3.470354 2.546901 3.080491 3.654950 1.933960 0.000000 5.083358 3.565716 4.320052 2.180294 4.358999 1.109117 4.935810 2.176393 5.245614 3.041184 4.295184 4.047885 4.332743 3.871095 5.366150 4.444249 2.422391 2.538366 5.265694 3.585347 1.763246 0.000000 2.783778 2.791325 2.717218 3.677395 2.194538 3.522517 1.106433 3.386140 2.166759 3.637500 2.766100 2.720327 3.671068 2.131393 2.953591 3.777001 4.432692 4.404611 3.077341 2.712652 3.146866 4.604192 0.000000 4.029731 3.801986 2.987091 4.924772 2.177011 4.947437 1.108350 5.080918 2.179127 5.197529 3.525274 4.047727 4.515566 3.434834 2.796644 3.915862 5.424430 5.773181 2.397423 3.075304 4.335740 5.979636 1.764374 0.000000 4.038588 3.944355 5.142692 3.044303 5.252997 2.182085 5.183022 1.107105 5.473503 2.184582 4.503263 3.454789 4.588216 3.620306 5.936189 5.676523 3.924799 2.839397 6.336484 4.816215 3.059356 2.374375 4.411725 6.134127 0.000000 2.936131 2.864460 3.967765 2.704692 4.053829 2.202069 3.705756 1.106749 4.227620 2.182499 3.670899 2.628666 3.608274 2.175405 4.577256 4.760007 3.779350 2.832111 5.159602 3.936967 2.738402 3.070992 2.784939 4.540874 1.767613 0.000000 2.644821 5.216607 4.772986 5.844586 3.538842 5.194840 2.176923 4.905563 1.105710 4.277446 2.163965 2.778449 6.159172 4.644181 4.971424 5.668543 6.474073 6.661267 3.894141 3.786068 4.481197 6.085787 2.531562 2.419398 5.950216 4.607588 0.000000 3.950374 5.165153 4.335551 5.655412 2.816585 5.035996 2.193891 5.261414 1.108391 4.753686 2.180136 3.514545 6.156054 4.961513 4.690444 4.958171 5.995245 6.650738 2.808486 2.860046 4.068689 5.794165 3.089821 2.585034 6.355343 5.212250 1.784007 0.000000 3.288910 5.014840 5.546194 4.255963 4.895159 2.729094 4.689886 2.200443 4.225419 1.107115 2.771660 2.191125 6.007614 4.740875 6.445618 6.067692 4.860310 4.690255 5.786546 4.158357 2.640498 2.801105 4.347999 5.758267 2.665966 3.083477 4.745730 4.883839 0.000000 2.564961 5.299428 6.104737 4.787653 5.636135 3.524253 5.044086 2.191543 4.701022 1.105082 3.488647 2.140138 6.165577 4.692667 6.819072 6.833583 5.664942 4.950735 6.631697 5.190955 3.756730 3.843150 4.374984 5.972519 2.368105 2.622799 4.874269 5.608226 1.799002 0.000000 2.878890 5.769252 5.545778 5.729482 4.225841 4.540202 3.540344 4.317873 2.184986 3.175803 1.111589 2.137745 6.863184 5.402466 6.181967 6.199494 6.238661 6.541609 4.701028 3.762569 3.744674 5.053067 3.790017 4.344109 5.241526 4.598589 2.493080 2.478586 3.085234 3.830081 0.000000 3.309271 4.377670 4.170045 4.160763 2.988791 3.024267 2.892254 3.300163 2.215067 2.702256 1.104756 2.178081 5.486035 4.268878 4.999923 4.677293 4.540455 5.061756 3.616290 2.241706 2.076940 3.536478 3.147305 3.929619 4.288226 3.725651 3.101324 2.551910 2.504790 3.716030 1.767119 0.000000 1.0653387 0.7827321 0.5321429 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= 160 160 160 160 160 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6109 LenP2D= 21018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.330982895537 -505.458398368860 -0.127415473323 -505.615352247549 -0.156953878689 -504.993544580922 0.621807666627 -505.610064212177 -0.616519631255 -505.683050545916 -0.072986333739 -505.683236205892 -0.000185659976 -505.683283024040 -0.000046818148 -505.683285577570 -0.000002553530 -505.683120504418 0.000165073152 -505.683120737317 -0.000000232899 -505.683120694146 0.000000043171 -505.683120752595 -0.000000058449 -505.683120755727 -0.000000003132 -505.683120755818 -0.000000000091 -505.683120755825 -0.000000000007 -505.683120756 16 5.036852586336e+02 -2.710858155825e+03 9.338712756246e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.95600135e-01 1.25531259e-01 -8.86348955e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020580914 -0.008564513 0.036174429 0.007682161 0.000108863 -0.001518334 0.000760971 -0.000866412 0.001087035 -0.000381328 0.000599757 0.001229569 0.002456218 -0.003375523 0.001756638 0.004156423 0.003819434 -0.000326893 -0.001325945 -0.003892872 -0.005065405 0.007219933 0.005142655 -0.005061113 -0.003143876 -0.005499501 0.004993077 -0.018345215 0.003221938 0.002232498 0.003406246 -0.000478885 -0.000370755 0.014114397 0.007862255 -0.028756929 0.005813513 0.000774099 0.004303097 -0.007785386 0.000061044 0.005265567 0.002800221 -0.005171209 0.005709627 0.006557237 0.000884987 -0.005177548 0.005965670 -0.001021720 -0.005386154 0.002487715 0.006890088 0.003911075 0.001485803 -0.006964447 -0.002966043 -0.004663341 0.007256422 -0.006934748 -0.003622468 -0.009906246 -0.004186955 -0.000093902 0.005786404 -0.004933224 0.000001958 0.007841644 0.004883485 0.001218103 -0.004796575 0.005248121 0.000250997 0.005426571 0.003880627 0.000805966 -0.004139838 0.006361272 -0.005963275 -0.000542244 0.002985253 0.000660758 -0.005566474 -0.005382837 0.004827595 0.001547667 -0.007726685 -0.004038768 0.003321822 0.003717539 -0.007524202 -0.002573943 -0.003935736 0.004796735 0.002814750 -0.006009550 0.036174429 0.007207852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -505.691014100965 -505.691025773299 -0.000011672334 -505.691024752748 0.000001020551 -505.691025984654 -0.000001231906 -505.691026006322 -0.000000021668 -505.691026009708 -0.000000003386 -505.691026009727 -0.000000000020 -505.691026009731 -0.000000000004 -505.691026010 8 5.029165929604e+02 -2.693474398061e+03 9.256912412834e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137534. IVT= 97334 IEndB= 97334 NGot= 939524096 MDV= 856473123 LenX= 856473123 LenY= 856447082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.748685 -9.983342 -9.902319 -9.901693 -9.900957 -9.891977 -9.891707 -9.890801 -9.888205 -9.887435 -9.886260 -9.884038 -0.944107 -0.738291 -0.718686 -0.708781 -0.664053 -0.647415 -0.594439 -0.576510 -0.528892 -0.519250 -0.488170 -0.460719 -0.430382 -0.421258 -0.410989 -0.398252 -0.394731 -0.378261 -0.366098 -0.360769 -0.354947 -0.346074 -0.327959 -0.319941 -0.316893 -0.308430 -0.305288 -0.295936 -0.282523 -0.279558 -0.271642 -0.265491 -0.261029 -0.257236 -0.193032 -0.062687 0.068728 0.081164 0.084570 0.093364 0.097007 0.106428 0.118215 0.128245 0.131900 0.138136 0.141100 0.146549 0.149340 0.156082 0.159640 0.171326 0.173849 0.181590 0.189624 0.191701 0.198274 0.207631 0.211315 0.216633 0.222848 0.231394 0.233980 0.238178 0.253177 0.254521 0.271861 0.279646 0.283785 0.293240 0.310490 0.319743 0.321176 0.329540 0.337085 0.339748 0.346477 0.361739 0.379116 0.402867 0.414718 0.417367 0.423246 0.434230 0.440724 0.454199 0.455731 0.472195 0.490028 0.491635 0.506050 0.507338 0.522384 0.529607 0.535309 0.562670 0.582475 0.622389 0.664676 0.667786 0.727127 0.744669 0.769077 0.801548 0.870485 0.883132 0.888795 0.903621 0.940038 0.945843 0.969016 0.988934 1.001784 1.017096 1.021570 1.064609 1.077780 1.093598 1.101827 1.112194 1.133990 1.149797 1.159451 1.167863 1.189771 1.206999 1.249891 1.283882 1.308522 1.338682 1.366378 1.375503 1.395262 1.433510 1.510958 1.731679 22.426453 22.501465 22.532528 22.586960 22.610283 22.638654 22.664748 22.672960 22.678408 22.683899 22.699235 41.559778 29.116860 15.957077 15.955991 15.956260 15.958570 15.958519 15.957888 15.958733 15.959013 15.958570 15.958312 15.958109 2.627904 1.330153 1.343919 1.420988 1.401634 1.465702 1.392052 1.445287 1.327005 1.290511 1.238568 1.474602 0.994646 1.041706 0.934568 1.119426 1.078086 1.114972 1.068035 1.157558 1.536824 1.276055 1.268890 1.285977 1.273908 1.206996 1.297073 1.358207 1.303781 1.281484 1.418967 1.295865 1.239335 1.220752 2.272958 1.999741 1.096409 1.043499 1.156671 0.995718 0.946215 1.049375 1.103314 1.132661 1.138500 1.187428 1.020615 1.243168 1.231215 1.280653 1.170113 1.211010 1.370224 1.398502 1.326095 1.178815 1.294257 1.256426 1.315368 1.375818 1.347309 1.384390 1.157172 1.367099 1.332757 1.389864 1.311957 1.296470 1.169243 1.288918 1.230702 1.426847 1.402693 1.542680 1.558708 1.709758 1.584258 1.779826 1.902443 2.160083 2.170955 2.253349 2.447523 2.355375 2.209594 2.397629 2.298504 2.098583 2.067985 2.274687 2.327569 2.079057 1.853053 2.404173 2.041027 2.079071 1.593605 1.633187 1.856834 1.778007 1.934589 2.209668 2.033668 2.510959 2.661731 3.016295 2.840711 2.864574 2.907529 2.965026 2.988412 3.033597 2.973891 3.041928 3.000664 2.946380 2.776175 2.690720 2.763620 2.669055 2.680324 2.676514 2.735609 2.631646 2.702282 2.711665 2.729447 2.684154 2.731810 2.786944 2.850224 2.798398 2.842065 2.824605 2.873692 5.074502 57.418175 57.419642 57.419068 57.408587 57.409654 57.377750 57.391778 57.389997 57.373806 57.376568 57.379316 105.843356 5.029165929604D+02 PT1667.600S 2017-04-20T22:26:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.184946 -0.396564 -0.399389 -0.396659 -0.408097 -0.392522 -0.378809 -0.406816 -0.405940 -0.519008 -0.513943 0.183483 0.195823 0.206948 0.191393 0.198218 0.196465 0.189595 0.206677 0.201838 0.206576 0.210814 0.213212 0.204849 0.225691 0.227704 0.234374 0.200874 0.216613 0.239901 0.237732 0.213911 0.00000 -9.89198 -9.89171 -9.89080 -9.88820 -9.88744 -9.88626 -9.88404 -0.94411 -0.73829 -0.71869 -0.70878 -0.66405 -0.64742 -0.59444 -0.57651 -0.52889 -0.51925 -0.48817 -0.46072 -0.43038 -0.42126 -0.41099 -0.39825 -0.39473 -0.37826 -0.36610 -0.36077 -0.35495 -0.34607 -0.32796 -0.31994 -0.31689 -0.30843 -0.30529 -0.29594 -0.28252 -0.27956 -0.27164 -0.26549 -0.26103 -0.25724 -0.19303 -0.06269 0.06873 0.08116 0.08457 0.09336 0.09701 0.10643 0.11821 0.12825 0.13190 0.13814 0.14110 0.14655 0.14934 0.15608 0.15964 0.17133 0.17385 0.18159 0.18962 0.19170 0.19827 0.20763 0.21131 0.21663 0.22285 0.23139 0.23398 0.23818 0.25318 0.25452 0.27186 0.27965 0.28378 0.29324 0.31049 0.31974 0.32118 0.32954 0.33709 0.33975 0.34648 0.36174 0.37912 0.40287 0.41472 0.41737 0.42325 0.43423 0.44072 0.45420 0.45573 0.47219 0.49003 0.49164 0.50605 0.50734 0.52238 0.52961 0.53531 0.56267 0.58248 0.62239 0.66468 0.66779 0.72713 0.74467 0.76908 0.80155 0.87049 0.88313 0.88880 0.90362 0.94004 0.94584 0.96902 0.98893 1.00178 1.01710 1.02157 1.06461 1.07778 1.09360 1.10183 1.11219 1.13399 1.14980 1.15945 1.16786 1.18977 1.20700 1.24989 1.28388 1.30852 1.33868 1.36638 1.37550 1.39526 1.43351 1.51096 1.73168 22.42645 22.50147 22.53253 22.58696 22.61028 22.63865 22.66475 22.67296 22.67841 22.68390 22.69923 41.55978 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74869 -9.98334 -9.90232 -9.90169 -9.90096 -9.89198 -9.89171 -9.89080 -9.88820 -9.88744 -9.88626 -9.88404 -0.94411 -0.73829 -0.71869 -0.70878 -0.66405 -0.64742 -0.59444 -0.57651 -0.52889 -0.51925 -0.48817 -0.46072 -0.43038 -0.42126 -0.41099 -0.39825 -0.39473 -0.37826 -0.36610 -0.36077 -0.35495 -0.34607 -0.32796 -0.31994 -0.31689 -0.30843 -0.30529 -0.29594 -0.28252 -0.27956 -0.27164 -0.26549 -0.26103 -0.25724 -0.19303 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 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 1.13254 0.85914 0.97686 0.86261 0.96560 1.33427 1.06643 0.33469 0.43666 0.24375 1.17431 0.81426 0.72211 0.63704 0.91883 0.84923 0.88082 0.15768 0.06346 0.16105 1.17433 0.81424 0.72434 0.63101 0.87679 0.86843 0.89699 0.15497 0.10196 0.14452 1.17432 0.81425 0.72390 0.63349 0.86997 0.88689 0.88849 0.13703 0.12524 0.13287 1.17431 0.81423 0.72327 0.62757 0.86185 0.90790 0.88099 0.05711 0.17929 0.16140 1.17430 0.81420 0.72320 0.63370 0.85917 0.91823 0.87741 0.05408 0.16408 0.15791 1.17429 0.81424 0.72279 0.62891 0.84994 0.92396 0.88234 0.04668 0.18827 0.14812 1.17432 0.81425 0.72484 0.63276 0.82940 0.91735 0.89766 0.04089 0.21292 0.15988 1.17431 0.81425 0.72412 0.63757 0.88550 0.85926 0.90570 0.10870 0.13542 0.14331 1.17428 0.81416 0.72559 0.67592 0.88080 0.86956 0.92282 0.12542 0.12691 0.18927 1.17428 0.81415 0.72650 0.65414 0.91168 0.87320 0.88968 0.20232 0.09644 0.17624 1.17474 0.81383 0.79730 0.36823 0.66040 0.92629 0.82982 0.15617 0.02579 0.03487 0.51471 0.29237 0.51544 0.28895 0.51388 0.29799 0.51389 0.29401 0.51360 0.29530 0.51397 0.29793 0.51503 0.28414 0.51908 0.29367 0.52114 0.28116 0.51515 0.27952 0.51619 0.27022 0.51475 0.28398 0.51468 0.26500 0.51426 0.26205 0.51087 0.26024 0.51355 0.29263 0.51183 0.28039 0.50937 0.25537 0.50512 0.26009 0.51427 0.27186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.212554 -0.378795 -0.387582 -0.386441 -0.387943 -0.376293 -0.379540 -0.404266 -0.388136 -0.504739 -0.518621 0.212556 0.192920 0.195614 0.188134 0.192099 0.191096 0.188102 0.200834 0.187253 0.197703 0.205330 0.213588 0.201270 0.220315 0.223691 0.228882 0.193816 0.207781 0.235264 0.234790 0.213873 0.00000 6.44263524e-01 2.10205582e-01 -9.63485677e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6376 0.5343 -2.4489 2.9941 -80.1324 -71.9896 -78.5809 -0.5400 7.0560 -0.0048 -3.2315 4.9114 -1.6799 -0.5400 7.0560 -0.0048 -8.9179 5.8982 -2.3162 -11.2260 1.8871 -16.9365 0.9684 0.4846 2.4199 -0.7572 -1627.6661 -1165.8368 -341.2493 1.9085 36.2504 -6.0126 1.5704 2.6051 -3.2407 -458.7942 -338.5556 -252.3179 3.2067 -4.5303 2.6718 0 -505.691026 4.857E-9 2.195E-5 -2.4025278,3.6514968,-1.248969,-0.4014841,5.2459455,-0.0035469 C01 [X(C11H20O1)] 0.6442635 0.2102056 -0.9634857 @ -0.000026172 -0.000003817 0.000021926 0.000007656 0.000000526 0.000001879 0.000025864 -0.000012862 0.000013174 -0.000006708 0.000034593 0.000000761 0.000020044 -0.000012222 -0.000010581 -0.000011362 0.000008566 -0.000013462 0.000000466 -0.000006220 0.000002538 0.000048245 -0.000005162 -0.000018588 0.000014480 -0.000058637 -0.000008188 -0.000127952 0.000021527 -0.000062719 -0.000001247 -0.000017536 -0.000011382 0.000071021 0.000018832 -0.000019521 -0.000018015 0.000013242 -0.000004863 -0.000000898 -0.000006115 -0.000008374 -0.000003585 0.000024149 0.000009461 -0.000008626 -0.000006871 0.000012193 -0.000014088 0.000005055 -0.000000704 0.000002866 -0.000011354 -0.000001147 0.000001747 0.000015588 0.000016398 0.000008411 -0.000005537 0.000033239 0.000000519 0.000005487 0.000010839 -0.000009151 -0.000016331 0.000007996 -0.000004098 0.000008715 0.000010929 0.000008421 0.000020009 0.000002485 -0.000009501 -0.000005240 0.000005006 -0.000009243 0.000011724 -0.000006005 0.000010976 0.000017766 0.000003346 0.000000762 0.000012858 0.000015415 0.000013977 -0.000021409 0.000007191 0.000020467 -0.000019982 -0.000014064 0.000005683 -0.000000051 -0.000004886 -0.000010959 -0.000009288 0.000009709 148.1171 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000013420 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12712.inp" -scrdir="/scratch/" chk=000013420-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013420 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000024 0.016873 0.004285 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.136462e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.1755215277 160 368 160 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.947002 0.000000 5.308897 1.556184 0.000000 5.182795 1.555540 2.651892 0.000000 4.564599 2.661790 1.554203 3.383587 0.000000 4.276690 2.644146 3.434062 1.552765 3.476240 0.000000 3.382810 3.241880 2.606686 4.108618 1.550492 3.927406 0.000000 3.253148 3.285430 4.290700 2.610271 4.225815 1.551780 4.100623 0.000000 2.910581 4.524158 3.976543 5.039893 2.613068 4.389128 1.551167 4.381902 0.000000 2.424991 4.497067 5.164974 3.972447 4.627653 2.619582 4.190254 1.567839 3.898439 0.000000 2.435332 4.662763 4.486665 4.701329 3.255152 3.629019 2.593762 3.484813 1.551060 2.647677 0.000000 1.263062 4.509296 4.821186 4.468348 3.979441 3.338270 3.139353 2.553004 2.573639 1.531823 1.536162 0.000000 5.853741 1.109079 2.156248 2.163154 3.556122 3.536394 4.148619 4.118603 5.530458 5.452511 5.753834 5.526940 0.000000 4.106068 1.107891 2.196735 2.195395 2.900284 2.824819 2.905026 2.911653 4.141982 4.017274 4.302821 3.893982 1.761369 0.000000 5.712469 2.168242 1.110534 3.556596 2.170411 4.430567 2.838986 5.094958 4.347364 5.949927 5.139638 5.440508 2.369323 2.546224 0.000000 6.272112 2.177149 1.110239 2.843091 2.180234 3.771775 3.542496 4.911640 4.775334 5.845651 5.189917 5.650352 2.514434 3.098829 1.773981 0.000000 6.098222 2.177671 2.789274 1.109823 3.578291 2.180188 4.640438 3.540177 5.559203 4.781220 5.255689 5.273039 2.579733 3.094246 3.748521 2.530021 0.000000 5.646850 2.177671 3.548119 1.110273 4.425228 2.172018 5.005126 2.800202 5.948299 4.332154 5.533504 5.044906 2.349015 2.609387 4.295964 3.730521 1.773350 0.000000 5.412195 3.578023 2.174599 4.329503 1.109527 4.476711 2.178052 5.307620 3.005939 5.610159 3.886671 4.854726 4.325124 3.905394 2.484464 2.450990 4.328271 5.386142 0.000000 4.538209 2.948285 2.188738 3.126430 1.106019 2.868482 2.194603 3.812775 2.719618 4.111567 2.845859 3.682488 3.950795 3.283284 3.087564 2.512458 3.211918 4.223074 1.761193 0.000000 4.061091 2.860613 3.130483 2.176570 2.736742 1.101925 3.267216 2.186930 3.559876 2.688367 2.837003 2.996229 3.898015 3.068837 4.166630 3.470354 2.546901 3.080491 3.654950 1.933960 0.000000 5.083358 3.565716 4.320052 2.180294 4.359000 1.109117 4.935810 2.176393 5.245614 3.041184 4.295184 4.047885 4.332743 3.871095 5.366150 4.444249 2.422390 2.538366 5.265694 3.585347 1.763246 0.000000 2.783778 2.791325 2.717219 3.677395 2.194539 3.522517 1.106433 3.386141 2.166759 3.637501 2.766100 2.720327 3.671068 2.131393 2.953591 3.777001 4.432693 4.404612 3.077341 2.712653 3.146867 4.604193 0.000000 4.029731 3.801987 2.987092 4.924773 2.177012 4.947437 1.108350 5.080919 2.179127 5.197530 3.525274 4.047727 4.515567 3.434835 2.796644 3.915862 5.424430 5.773181 2.397423 3.075305 4.335740 5.979637 1.764374 0.000000 4.038587 3.944356 5.142693 3.044303 5.252998 2.182085 5.183023 1.107105 5.473503 2.184582 4.503263 3.454789 4.588215 3.620306 5.936189 5.676523 3.924800 2.839397 6.336485 4.816215 3.059356 2.374376 4.411725 6.134128 0.000000 2.936130 2.864460 3.967765 2.704692 4.053829 2.202069 3.705755 1.106750 4.227619 2.182500 3.670899 2.628666 3.608273 2.175405 4.577256 4.760007 3.779351 2.832111 5.159602 3.936967 2.738402 3.070992 2.784939 4.540874 1.767613 0.000000 2.644821 5.216607 4.772987 5.844587 3.538842 5.194840 2.176924 4.905564 1.105710 4.277447 2.163965 2.778448 6.159173 4.644182 4.971424 5.668543 6.474073 6.661267 3.894141 3.786068 4.481197 6.085788 2.531562 2.419398 5.950216 4.607588 0.000000 3.950373 5.165153 4.335551 5.655413 2.816586 5.035995 2.193892 5.261415 1.108391 4.753687 2.180136 3.514545 6.156054 4.961513 4.690444 4.958171 5.995245 6.650738 2.808486 2.860046 4.068689 5.794166 3.089821 2.585034 6.355343 5.212250 1.784006 0.000000 3.288910 5.014840 5.546194 4.255963 4.895160 2.729094 4.689886 2.200442 4.225420 1.107115 2.771660 2.191126 6.007613 4.740875 6.445618 6.067692 4.860310 4.690254 5.786546 4.158357 2.640497 2.801104 4.348000 5.758268 2.665966 3.083477 4.745730 4.883839 0.000000 2.564961 5.299428 6.104738 4.787654 5.636136 3.524253 5.044086 2.191544 4.701022 1.105082 3.488647 2.140138 6.165577 4.692668 6.819072 6.833583 5.664943 4.950736 6.631697 5.190955 3.756729 3.843151 4.374984 5.972520 2.368105 2.622799 4.874270 5.608226 1.799003 0.000000 2.878890 5.769252 5.545778 5.729483 4.225841 4.540202 3.540344 4.317873 2.184986 3.175804 1.111589 2.137746 6.863184 5.402467 6.181967 6.199493 6.238661 6.541610 4.701028 3.762569 3.744674 5.053067 3.790018 4.344110 5.241527 4.598589 2.493080 2.478586 3.085235 3.830082 0.000000 3.309270 4.377670 4.170045 4.160764 2.988791 3.024267 2.892254 3.300162 2.215067 2.702255 1.104755 2.178080 5.486035 4.268879 4.999923 4.677293 4.540455 5.061756 3.616291 2.241707 2.076940 3.536479 3.147305 3.929619 4.288226 3.725650 3.101323 2.551910 2.504790 3.716030 1.767119 0.000000 C11H20O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:2,3,4,5,6,7,8,9,10,11,12,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:11.3,12.1/rA:32O1CCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s8;s9;s1s10s11;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0653386 0.7827321 0.5321429 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 31188 LenC2= 6109 LenP2D= 21018. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.11D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 160 160 160 160 160 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -505.360783141355 -505.477046673046 -0.116263531691 -505.596221186509 -0.119174513463 -504.720942198263 0.875278988246 -505.585889446297 -0.864947248034 -505.690972979258 -0.105083532961 -505.690989377003 -0.000016397745 -505.691068407605 -0.000079030602 -505.691071971463 -0.000003563858 -505.691026528540 0.000045442923 -505.691026772736 -0.000000244197 -505.691026676025 0.000000096712 -505.691026804850 -0.000000128825 -505.691026809022 -0.000000004173 -505.691026809132 -0.000000000110 -505.691026809134 -0.000000000003 -505.691026809 16 5.029165971289e+02 -2.693474376669e+03 9.256912312038e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137806. IVT= 97606 IEndB= 97606 NGot= 402653184 MDV= 319601939 LenX= 319601939 LenY= 319575898 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85049421. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 5.36D-15 1.01D-09 XBig12= 1.13D+02 2.23D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 5.36D-15 1.01D-09 XBig12= 9.27D+00 5.43D-01. 96 vectors produced by pass 2 Test12= 5.36D-15 1.01D-09 XBig12= 2.11D-02 1.44D-02. 96 vectors produced by pass 3 Test12= 5.36D-15 1.01D-09 XBig12= 7.76D-06 2.21D-04. 39 vectors produced by pass 4 Test12= 5.36D-15 1.01D-09 XBig12= 2.62D-10 1.09D-06. 3 vectors produced by pass 5 Test12= 5.36D-15 1.01D-09 XBig12= 8.88D-15 7.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.217 2.205 122.551 0.325 0.600 102.061 180.448 5.693 185.008 10.984 4.204 195.469 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1528.600S 2017-04-20T22:33:01.000+02:00 -18.74869 -9.98334 -9.90232 -9.90169 -9.90096 -9.89198 -9.89171 -9.89080 -9.88820 -9.88744 -9.88626 -9.88404 -0.94411 -0.73829 -0.71869 -0.70878 -0.66405 -0.64741 -0.59444 -0.57651 -0.52889 -0.51925 -0.48817 -0.46072 -0.43038 -0.42126 -0.41099 -0.39825 -0.39473 -0.37826 -0.36610 -0.36077 -0.35495 -0.34607 -0.32796 -0.31994 -0.31689 -0.30843 -0.30529 -0.29594 -0.28252 -0.27956 -0.27164 -0.26549 -0.26103 -0.25724 -0.19303 -0.06269 0.06873 0.08116 0.08457 0.09336 0.09701 0.10643 0.11822 0.12825 0.13190 0.13814 0.14110 0.14655 0.14934 0.15608 0.15964 0.17133 0.17385 0.18159 0.18962 0.19170 0.19827 0.20763 0.21131 0.21663 0.22285 0.23139 0.23398 0.23818 0.25318 0.25452 0.27186 0.27965 0.28379 0.29324 0.31049 0.31974 0.32117 0.32954 0.33708 0.33975 0.34648 0.36174 0.37912 0.40287 0.41472 0.41737 0.42325 0.43423 0.44072 0.45420 0.45573 0.47220 0.49003 0.49164 0.50605 0.50734 0.52239 0.52961 0.53531 0.56267 0.58248 0.62239 0.66468 0.66779 0.72713 0.74467 0.76908 0.80155 0.87048 0.88313 0.88879 0.90362 0.94004 0.94584 0.96902 0.98893 1.00178 1.01710 1.02157 1.06461 1.07778 1.09360 1.10183 1.11219 1.13399 1.14980 1.15945 1.16786 1.18977 1.20700 1.24989 1.28388 1.30852 1.33868 1.36638 1.37550 1.39526 1.43351 1.51096 1.73168 22.42645 22.50147 22.53253 22.58696 22.61028 22.63865 22.66475 22.67296 22.67841 22.68390 22.69923 41.55978 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.212553 -0.378795 -0.387586 -0.386426 -0.387937 -0.376320 -0.379534 -0.404245 -0.388149 -0.504738 -0.518600 0.212543 0.192919 0.195613 0.188134 0.192101 0.191094 0.188101 0.200834 0.187251 0.197707 0.205332 0.213588 0.201267 0.220309 0.223689 0.228882 0.193817 0.207781 0.235264 0.234788 0.213868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.212553 0.009738 -0.007351 -0.007231 0.000148 0.026719 0.035322 0.039753 0.034550 -0.061694 -0.069944 0.212543 0.00000 -6.38573229e-01 -2.14740171e-01 -9.66272431e-01 1.23217002e+02 2.20542144e+00 1.22551258e+02 3.25288746e-01 6.00353068e-01 1.02061187e+02 -11.0365 -0.0006 0.0002 0.0007 9.2962 15.6913 39.6620 95.1983 138.0480 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 38.7449 95.1616 137.9035 151.0435 187.1564 206.7741 232.3163 252.1741 268.4618 274.8852 307.3251 330.3264 375.0452 426.8711 441.2226 479.8595 557.9607 592.5780 692.2273 723.3231 733.7692 779.2578 784.8323 820.9581 838.3924 861.2937 886.5810 923.9178 951.9378 958.9449 995.6078 1024.0785 1033.9945 1045.0223 1055.2832 1073.8109 1091.4782 1117.4251 1133.3647 1142.2870 1145.6436 1161.9592 1189.0691 1216.6624 1227.4471 1259.6322 1277.6020 1284.0515 1288.7839 1297.5541 1305.2617 1310.8068 1338.4540 1341.1387 1346.6671 1349.8331 1350.3698 1354.7024 1360.4181 1445.0855 1457.1966 1457.8624 1458.6523 1465.6818 1468.0414 1469.0644 1479.3568 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