Gaussian 09 GINC-KIMIK2080 CBGUSER 000052760 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.18399999999986 0 1 AuxInfo=1/0/N:16,14,15,11,12,19,17,13,18,9,7,8,5,6,10,4,3,2,1/E:(2,3)(4,5)(11,12)(13,14)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:39O1NN2C3C3C3C3C3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s5;s6;s2s10;s7;s8;s9;s2;s2s3;s3s17;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10009.inp" -scrdir="/scratch/" chk=000052760.chk nprocshared=4 mem=3GB #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 000052760 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 10 13 17 18 18 19 5 6 10 7 11 8 12 9 14 9 15 16 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 37 38 39 1.245 1.464 1.3539 1.3546 1.3145 1.3724 1.3948 1.3949 1.4598 1.3949 1.4972 1.3949 1.4969 1.3948 1.4964 1.3948 1.4965 1.4964 1.5327 1.0952 1.0958 1.0933 1.093 1.095 1.0957 1.0948 1.0951 1.0956 1.0948 1.0933 1.0938 1.0953 1.0946 1.0947 1.0945 1.0947 1.3752 1.081 1.0816 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 13 13 17 18 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 4 5 5 5 20 20 21 6 6 6 23 23 24 2 2 2 10 10 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 2 2 19 2 2 3 3 3 17 2 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 17 18 18 19 6 10 10 7 11 11 8 12 12 9 14 14 9 15 15 8 16 16 4 13 13 20 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 3 38 38 17 39 39 125.5662 125.5206 108.9132 104.7564 120.0023 119.9984 119.9993 119.9952 120.1614 119.8434 119.9979 120.177 119.8251 120.0039 120.0033 119.9928 119.9991 120.0247 119.9762 120.0016 120.009 119.9893 120.4983 119.947 119.5546 110.1806 110.8238 113.9045 109.582 107.1437 104.9922 113.6729 110.2003 111.0155 107.4975 104.7054 109.5298 113.485 107.7071 107.1383 109.203 110.234 108.9517 111.4179 110.1596 113.5953 109.2313 104.024 108.1644 113.2788 111.6663 110.1799 103.9112 108.3895 109.1658 112.2986 112.5701 110.2213 103.7701 108.9315 108.7963 104.0929 123.4569 132.4501 111.0701 123.3214 125.6085 111.1673 121.3002 127.5325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 4 7 7 7 4 4 12 12 4 4 4 8 8 8 5 5 14 14 5 5 5 9 9 9 6 6 15 15 6 6 6 9 9 9 7 7 7 8 8 8 1 1 1 4 4 4 2 2 37 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 17 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 19 10 26 27 10 26 27 19 37 19 37 3 38 3 38 2 38 17 39 7 11 7 11 8 12 8 12 1 13 1 13 9 14 9 14 20 21 22 20 21 22 9 15 9 15 23 24 25 23 24 25 8 16 8 16 28 29 30 28 29 30 7 16 7 16 31 32 33 31 32 33 34 35 36 34 35 36 2 26 27 2 26 27 3 39 3 39 90.0052 -148.985 -31.9059 -90.0162 30.9935 148.0727 179.9764 -0.0404 -0.0052 179.9781 179.9965 0.1001 -0.0219 -179.9184 0.0387 179.9323 -0.0425 -179.9953 0.0148 179.9446 -179.9317 -0.0019 -0.0056 -179.9677 179.9409 -0.0213 90.0849 -89.9916 -89.8615 90.0619 -0.0146 -179.9784 -179.9446 0.0915 107.713 -130.8323 -12.7128 -72.3571 49.0976 167.2172 -0.0038 179.9781 179.9585 -0.0596 15.7262 -105.0116 133.4588 -164.236 75.0262 -46.5034 0.0052 179.9387 179.9691 -0.0974 139.8127 -98.7936 22.7229 -40.1512 81.2425 -157.241 0.004 -179.9296 -179.9779 0.0885 -25.1127 -142.0192 96.4893 154.8692 37.9627 -83.5288 -147.2 -30.5166 91.1484 32.7336 149.4169 -88.9181 29.7769 -90.3883 149.948 -150.1469 89.6879 -29.9758 0.0296 179.9788 -179.9515 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10676 LenP2D= 34457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 1.63D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00081 0.00237 0.00287 0.00542 0.00801 0.00832 0.01201 0.01534 0.01585 0.01589 0.01614 0.01730 0.01802 0.01914 0.02093 0.02130 0.02267 0.02294 0.02351 0.02441 0.03643 0.04123 0.04616 0.05491 0.06236 0.07000 0.07042 0.07043 0.07068 0.07103 0.07154 0.07173 0.07191 0.07234 0.07277 0.10224 0.13173 0.15420 0.15757 0.15907 0.15951 0.15969 0.15996 0.16000 0.16001 0.16003 0.16005 0.16013 0.16028 0.16046 0.16060 0.16081 0.16117 0.16131 0.16321 0.21698 0.22922 0.23341 0.23929 0.24761 0.24919 0.24983 0.24996 0.25010 0.25059 0.25439 0.26358 0.27820 0.28239 0.29540 0.32653 0.32728 0.32765 0.32883 0.33425 0.33524 0.33945 0.34100 0.34140 0.34150 0.34175 0.34206 0.34243 0.34264 0.34275 0.34286 0.34306 0.34355 0.34381 0.34457 0.34495 0.34888 0.35579 0.35730 0.35848 0.35961 0.36275 0.37236 0.42987 0.43182 0.44746 0.46517 0.47182 0.47354 0.49295 0.49866 0.51009 0.53845 0.64262 0.85649 RFO step: Lambda=-1.13462283D-08. 1 2 3 0.00147327 0.00000213 0.00000000 0.00000201 0.00000003 0.00000003 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 R33 R34 R35 R36 R37 R38 R39 R40 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 A64 A65 A66 A67 A68 A69 A70 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 2.37054 2.75373 2.65047 2.63859 2.54305 2.65720 2.69157 2.69038 2.86112 2.69449 2.88100 2.68841 2.88289 2.69521 2.87898 2.69536 2.87690 2.87746 2.93170 2.09179 2.08878 2.08061 2.08438 2.09372 2.08734 2.09356 2.08949 2.08867 2.09356 2.07850 2.08067 2.08658 2.09515 2.08542 2.08028 2.09557 2.63777 2.05424 2.05614 2.05484 2.20878 2.20926 1.86337 1.83538 2.12594 2.08010 2.07685 2.07301 2.10441 2.10574 2.07654 2.10190 2.10402 2.09338 2.09992 2.08988 2.09259 2.10134 2.08923 2.10471 2.09790 2.08057 2.16815 2.12491 1.98919 1.94732 1.94059 1.96025 1.86841 1.88402 1.85838 1.95569 1.95754 1.93765 1.88565 1.85604 1.86598 2.00536 1.90732 1.93413 1.86245 1.89858 1.84824 1.94546 1.94436 1.95880 1.86639 1.87437 1.86968 1.95838 1.94371 1.94650 1.87374 1.87160 1.86513 1.94630 1.95631 1.94461 1.87526 1.86581 1.87089 1.84686 2.13277 2.30352 1.95082 2.13925 2.19311 1.92823 2.11397 2.24099 1.35924 -2.83161 -0.80137 -1.70985 0.38248 2.41273 -3.09373 0.03981 -0.01293 3.12062 3.09537 -0.05142 0.01459 -3.13220 -0.00973 3.13726 0.00116 -3.13859 -0.00888 3.13936 3.10603 -0.02891 0.01313 -3.08798 -3.10184 0.08024 1.33911 -1.75672 -1.82840 1.35896 0.01003 -3.13231 -3.13822 0.00262 2.03859 -2.16004 -0.07955 -1.09622 0.98833 3.06882 -0.01846 3.13065 3.08260 -0.05148 0.18175 -1.94263 2.25423 -2.91872 1.24009 -0.84623 -0.01580 3.12212 3.12653 -0.01873 2.26820 -1.93171 0.16485 -0.87414 1.20913 -2.97749 0.02008 -3.11788 -3.12898 0.01625 -0.32300 -2.42401 1.77723 2.82610 0.72508 -1.35686 -2.48322 -0.37988 1.71669 0.65475 2.75809 -1.42853 0.12304 -1.99395 2.30239 -3.06305 1.10314 -0.88370 0.00751 -3.13609 -3.12492 0.01466 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 0.00018 0.00009 0.00015 -0.00020 -0.00020 -0.00018 -0.00017 0.00002 0.00019 -0.00015 0.00003 -0.00011 -0.00012 -0.00012 0.00006 0.00005 0.00005 0.00001 0.00002 -0.00005 -0.00004 0.00001 -0.00001 -0.00001 0.00008 0.00006 0.00006 0.00010 0.00020 -0.00007 0.00002 -0.00029 -0.00027 -0.00028 -0.00011 -0.00009 -0.00011 -0.00011 -0.00021 -0.00012 -0.00022 0.00061 0.00057 0.00066 0.00062 0.00058 0.00067 0.00072 0.00078 0.00084 0.00082 0.00088 0.00093 0.00029 0.00027 0.00024 0.00029 0.00027 0.00024 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00009 -0.00015 0.00001 0.00004 -0.00001 0.00004 -0.00003 0.00007 0.00000 -0.00008 0.00001 -0.00003 0.00001 0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00009 -0.00006 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00021 0.00020 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00006 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-0.00034 -0.00036 0.00079 0.00078 0.00095 0.00085 0.00085 0.00101 0.00397 0.00403 0.00429 0.00399 0.00405 0.00431 0.00041 0.00026 0.00024 0.00040 0.00024 0.00023 0.00004 -0.00016 -0.00044 -0.00064 2.37053 2.75373 2.65056 2.63844 2.54306 2.65724 2.69155 2.69042 2.86109 2.69456 2.88100 2.68833 2.88290 2.69518 2.87899 2.69539 2.87686 2.87742 2.93169 2.09178 2.08877 2.08060 2.08440 2.09371 2.08732 2.09355 2.08946 2.08869 2.09353 2.07848 2.08066 2.08662 2.09514 2.08550 2.08022 2.09555 2.63774 2.05425 2.05614 2.05484 2.20857 2.20946 1.86339 1.83538 2.12592 2.08011 2.07686 2.07305 2.10440 2.10572 2.07653 2.10190 2.10403 2.09332 2.09991 2.08996 2.09263 2.10151 2.08902 2.10472 2.09819 2.08026 2.16814 2.12490 1.98922 1.94729 1.94060 1.96026 1.86845 1.88401 1.85835 1.95567 1.95757 1.93766 1.88567 1.85597 1.86600 2.00533 1.90744 1.93400 1.86248 1.89860 1.84823 1.94550 1.94433 1.95883 1.86643 1.87427 1.86969 1.95850 1.94365 1.94646 1.87371 1.87168 1.86504 1.94617 1.95653 1.94456 1.87526 1.86565 1.87100 1.84685 2.13263 2.30368 1.95084 2.13931 2.19303 1.92821 2.11390 2.24107 1.36122 -2.82953 -0.79930 -1.70804 0.38440 2.41463 -3.09388 0.04010 -0.01293 3.12105 3.09545 -0.05109 0.01454 -3.13200 -0.00965 3.13707 0.00109 -3.13848 -0.00908 3.13931 3.10599 -0.02880 0.01334 -3.08767 -3.10178 0.08039 1.33823 -1.75758 -1.82913 1.35825 0.00997 -3.13233 -3.13843 0.00246 2.03895 -2.15964 -0.07917 -1.09571 0.98888 3.06935 -0.01844 3.13074 3.08253 -0.05148 0.18250 -1.94192 2.25489 -2.91787 1.24090 -0.84548 -0.01551 3.12243 3.12678 -0.01847 2.26694 -1.93290 0.16367 -0.87536 1.20799 -2.97863 0.01980 -3.11817 -3.12932 0.01589 -0.32221 -2.42323 1.77818 2.82695 0.72593 -1.35584 -2.47925 -0.37585 1.72097 0.65874 2.76214 -1.42422 0.12345 -1.99369 2.30263 -3.06265 1.10339 -0.88348 0.00755 -3.13625 -3.12537 0.01402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.009700 0.001473 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.514247e-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 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 19 10 13 17 18 18 19 5 6 10 7 11 8 12 9 14 9 15 16 13 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 19 37 38 39 1.2544 1.4572 1.4026 1.3963 1.3457 1.4061 1.4243 1.4237 1.514 1.4259 1.5246 1.4226 1.5256 1.4262 1.5235 1.4263 1.5224 1.5227 1.5514 1.1069 1.1053 1.101 1.103 1.1079 1.1046 1.1079 1.1057 1.1053 1.1079 1.0999 1.101 1.1042 1.1087 1.1036 1.1008 1.1089 1.3958 1.0871 1.0881 1.0874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 13 13 17 18 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 1 1 4 5 5 5 20 20 21 6 6 6 23 23 24 2 2 2 10 10 26 7 7 7 28 28 29 8 8 8 31 31 32 9 9 9 34 34 35 2 2 19 2 2 3 3 3 17 2 2 2 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 17 18 18 19 6 10 10 7 11 11 8 12 12 9 14 14 9 15 15 8 16 16 4 13 13 20 21 22 21 22 22 23 24 25 24 25 25 10 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 37 3 38 38 17 39 39 126.5536 126.5814 106.7635 105.1595 121.8072 119.1807 118.9948 118.7747 120.574 120.6502 118.9772 120.4301 120.5515 119.9418 120.3166 119.7416 119.8967 120.3978 119.7041 120.5908 120.201 119.2078 124.2261 121.7485 113.9721 111.573 111.1877 112.3139 107.0519 107.9462 106.4775 112.0525 112.1586 111.0192 108.0396 106.3435 106.9129 114.8986 109.2814 110.8174 106.7103 108.7808 105.8966 111.4664 111.4036 112.2308 106.9361 107.3937 107.125 112.2071 111.3662 111.5261 107.3574 107.2346 106.8639 111.5146 112.0884 111.4182 107.4443 106.9029 107.194 105.8174 122.1985 131.982 111.7735 122.5698 125.6559 110.4796 121.1213 128.399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 18 18 18 13 13 18 18 13 13 17 17 19 19 18 18 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 4 7 7 7 4 4 12 12 4 4 4 8 8 8 5 5 14 14 5 5 5 9 9 9 6 6 15 15 6 6 6 9 9 9 7 7 7 8 8 8 1 1 1 4 4 4 2 2 37 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 17 17 17 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 19 19 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 9 9 9 9 14 14 14 14 14 14 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 19 19 19 10 26 27 10 26 27 19 37 19 37 3 38 3 38 2 38 17 39 7 11 7 11 8 12 8 12 1 13 1 13 9 14 9 14 20 21 22 20 21 22 9 15 9 15 23 24 25 23 24 25 8 16 8 16 28 29 30 28 29 30 7 16 7 16 31 32 33 31 32 33 34 35 36 34 35 36 2 26 27 2 26 27 3 39 3 77.8788 -162.2395 -45.9149 -97.9669 21.9148 138.2393 -177.2578 2.2812 -0.7409 178.7982 177.3518 -2.9459 0.8361 -179.4616 -0.5573 179.7515 0.0664 -179.8281 -0.509 179.872 177.9625 -1.6564 0.752 -176.9283 -177.7223 4.5974 76.7253 -100.6525 -104.7597 77.8625 0.5746 -179.4683 -179.8067 0.1504 116.8029 -123.7613 -4.5578 -62.8089 56.627 175.8304 -1.0576 179.3732 176.6198 -2.9494 10.4135 -111.3044 129.158 -167.2301 71.0521 -48.4855 -0.9056 178.884 179.1371 -1.0733 129.9581 -110.6789 9.4451 -50.0847 69.2783 -170.5978 1.1504 -178.6412 -179.2774 0.9309 -18.5063 -138.8858 101.8279 161.9237 41.5443 -77.7421 -142.2782 -21.7654 98.3588 37.5143 158.0271 -81.8487 7.0498 -114.2449 131.9173 -175.4997 63.2055 -50.6323 0.4303 -179.685 -179.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 236.18399999999986 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-0.6563 3.5064 7.7463 -136.4634 -99.9263 -119.1928 4.0014 -5.9042 1.9496 -17.9359 18.6012 -0.6653 4.0014 -5.9042 1.9496 218.7328 7.9258 1.4148 -14.3232 -28.4167 15.3782 2.9223 -1.9875 -1.3915 -1.4539 -7565.7710 -1616.3162 -339.5494 201.9517 -61.8941 -13.3756 -9.6670 -10.5151 1.7996 -1258.8128 -1181.9274 -322.0012 -0.0470 -16.5377 -3.0261 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 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:16,14,15,11,12,19,17,13,18,9,7,8,5,6,10,4,3,2,1/E:(2,3)(4,5)(11,12)(13,14)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:39O1NN2C3C3C3C3C3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s5;s6;s2s10;s7;s8;s9;s2;s2s3;s3s17;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.840216 0.000000 4.399455 2.270369 0.000000 2.449991 3.877567 5.994767 0.000000 3.243702 4.793514 6.738525 1.424316 0.000000 3.427968 4.584746 6.813520 1.423687 2.488593 0.000000 4.575012 6.090066 8.107559 2.452950 1.425864 2.861352 0.000000 4.706187 5.924445 8.166224 2.452196 2.863857 1.422645 2.477714 0.000000 5.163210 6.564998 8.734764 2.823405 2.469273 2.465991 1.426243 1.426320 0.000000 1.254438 2.536505 4.553023 1.514040 2.534528 2.531579 3.837649 3.834129 4.337091 0.000000 3.308206 4.802706 6.369553 2.561636 1.524559 3.881543 2.563936 4.388363 3.871230 2.938239 0.000000 3.651239 4.384251 6.547361 2.560140 3.880781 1.525560 4.385976 2.560794 3.867919 2.932191 5.118845 0.000000 2.455299 1.457212 3.673127 2.570561 3.502352 3.294241 4.715705 4.560582 5.144921 1.551391 3.782091 3.402614 0.000000 5.713142 7.243341 9.105885 3.856059 2.558742 4.384750 1.523490 3.867956 2.551678 5.092679 2.972105 5.909353 5.922397 0.000000 5.927553 6.955340 9.213686 3.854355 4.386160 2.556055 3.866592 1.522392 2.550301 5.086806 5.910689 2.969209 5.667294 5.100049 0.000000 6.662247 8.055758 10.234634 4.345974 3.865540 3.853641 2.556881 2.544126 1.522685 5.859714 5.120178 5.102815 6.621568 2.948106 2.923822 0.000000 3.398258 1.402566 2.301960 4.707107 5.823582 5.142682 7.085100 6.536283 7.385276 3.355733 5.977830 4.528039 2.554441 8.347178 7.368333 8.867001 0.000000 3.586675 1.396280 1.345726 4.866388 5.511096 5.780266 6.860002 7.073574 7.538622 3.511843 5.141312 5.736908 2.549168 7.822631 8.205397 9.022766 2.246434 0.000000 4.284701 2.232231 1.406130 5.902227 6.891000 6.475022 8.220345 7.873165 8.645696 4.460492 6.800442 5.912120 3.652643 9.386773 8.753130 10.144188 1.395849 2.185832 0.000000 4.179533 5.136646 6.602828 3.279699 2.188737 4.522483 2.911655 4.905176 4.251527 3.653909 1.106928 5.792992 4.123558 2.979269 6.399378 5.362837 6.432350 5.315967 7.187729 0.000000 3.839092 5.711023 7.144932 3.314425 2.182693 4.545055 2.864185 4.902641 4.215268 3.743144 1.105333 5.813004 4.774488 2.892757 6.398877 5.300749 6.816003 5.988310 7.585390 1.778937 0.000000 2.566370 4.005549 5.388435 2.676626 2.193433 4.098302 3.487211 4.907601 4.661459 2.439079 1.101014 5.083534 3.235492 4.063126 6.406840 6.021877 5.162037 4.221135 5.865329 1.785656 1.767586 0.000000 2.938627 3.610191 5.652711 2.676410 4.093026 2.192607 4.896847 3.475602 4.647518 2.448263 5.082720 1.103008 2.904652 6.396069 4.050910 5.993708 3.584678 4.964945 4.940343 5.817311 5.783947 4.812860 0.000000 4.442043 4.523311 6.680507 3.251900 4.518849 2.197704 4.937739 2.974595 4.312013 3.570024 5.760051 1.107947 3.581232 6.437808 3.077783 5.429768 4.617218 5.893913 6.007022 6.280607 6.563203 5.739441 1.789151 0.000000 4.302496 5.338946 7.418738 3.339624 4.552836 2.180879 4.876268 2.808030 4.162333 3.801778 5.847294 1.104572 4.448165 6.369497 2.800981 5.210555 5.321799 6.692877 6.676968 6.604901 6.403119 5.862174 1.767027 1.777549 0.000000 3.097476 2.101665 3.985058 2.809263 3.321364 3.709925 4.481561 4.771692 5.092249 2.150013 3.372809 4.155420 1.107863 5.497403 5.979702 6.509244 3.416717 2.687952 4.301539 3.430593 4.443750 2.932823 3.853824 4.264957 5.229930 0.000000 3.212102 2.119270 4.337576 2.745113 3.847626 2.976573 4.837588 4.177569 4.971080 2.175762 4.468617 2.825413 1.105709 6.154678 5.063604 6.374066 2.815889 3.353936 4.071324 4.774433 5.480960 4.117489 2.516144 2.710001 3.910165 1.766635 0.000000 6.583670 7.832364 9.734437 4.540337 3.348094 4.891445 2.185203 4.177239 2.811203 5.826730 3.829360 6.398329 6.463853 1.105278 5.225615 2.786698 8.965302 8.418386 10.030228 3.597389 3.885696 4.913696 6.995132 6.772750 6.874366 5.948064 6.573999 0.000000 6.178355 8.017044 9.862675 4.466856 3.238066 4.898531 2.186385 4.273387 2.939137 5.716881 3.624562 6.388054 6.726170 1.107864 5.381763 3.031964 9.049794 8.620154 10.095225 3.813675 3.241135 4.674457 6.886542 7.019330 6.687403 6.405447 6.974523 1.778316 0.000000 5.608774 7.061333 8.737878 4.090414 2.674223 4.914793 2.190601 4.662481 3.473529 5.080574 2.479028 6.414654 5.847453 1.099893 6.006054 4.033195 8.253905 7.453042 9.170753 2.261787 2.291163 3.562584 6.748655 6.959933 6.979567 5.300353 6.249897 1.777141 1.776159 0.000000 5.942448 6.652747 8.883367 4.099522 4.915781 2.690649 4.651794 2.190216 3.460170 5.089820 6.413532 2.524716 5.479605 5.990370 1.101043 3.987981 6.898871 7.972220 8.294693 6.913569 7.009509 6.758739 3.612536 2.352204 2.304107 5.921110 4.725689 6.135596 6.355667 6.818857 0.000000 6.803806 7.651316 9.921523 4.566455 4.890200 3.384951 4.141065 2.182139 2.758585 5.868476 6.388639 3.911812 6.309973 5.169058 1.104171 2.654146 8.150686 8.857505 9.529302 6.721451 6.886801 6.995249 5.004015 3.821924 3.847793 6.474263 5.660813 5.059406 5.482887 6.131507 1.776760 0.000000 6.315133 7.664438 9.887965 4.427073 4.903417 3.178963 4.316553 2.187592 3.000732 5.647986 6.403411 3.494869 6.426494 5.453974 1.108705 3.129687 7.995561 8.924020 9.371581 6.999964 6.735781 6.909681 4.502959 3.799007 2.999756 6.812493 5.900851 5.659165 5.516530 6.410574 1.779014 1.777273 0.000000 7.070678 8.575834 10.787707 4.851574 4.592270 4.113767 3.401579 2.731045 2.183783 6.341121 5.925801 5.145380 7.175664 3.908903 2.608103 1.103555 9.249978 9.636458 10.569291 6.294679 6.060209 6.757119 6.096195 5.487861 5.020501 7.207770 6.850710 3.842443 3.799438 4.999728 3.696021 2.359388 2.463365 0.000000 7.063826 8.637043 10.739477 4.870135 4.104576 4.630601 2.696048 3.446253 2.188849 6.361626 5.127153 5.974874 7.217587 2.512256 3.973021 1.100838 9.526216 9.500396 10.749364 5.317230 5.105758 6.121284 6.782670 6.395214 6.089776 7.020364 7.107167 2.310698 2.305417 3.595469 5.050654 3.740358 4.048073 1.777087 0.000000 7.284814 8.338115 10.529626 4.868397 4.422474 4.326582 3.154620 3.022376 2.186667 6.350346 5.645237 5.503970 6.883700 3.439854 3.185723 1.108928 9.184651 9.292443 10.465840 5.706006 5.953383 6.552568 6.448100 5.620148 5.701606 6.675315 6.531828 2.942271 3.728880 4.457531 4.136821 2.559231 3.610342 1.777406 1.778565 0.000000 3.553220 2.184890 3.369670 4.626965 5.901951 4.772201 7.057918 6.145982 7.157357 3.451008 6.307115 3.880410 2.860993 8.426915 6.799251 8.595734 1.087059 3.283089 2.271569 6.853698 7.127503 5.598370 2.916224 3.926794 4.555386 3.878145 2.787368 9.032609 9.076908 8.472261 6.225828 7.626276 7.371534 8.860988 9.332534 8.926614 0.000000 3.903616 2.183845 2.168390 4.943753 5.314292 6.013702 6.634504 7.200919 7.467709 3.748330 4.713754 6.228179 2.862181 7.420817 8.438646 8.910823 3.286745 1.088064 3.245764 4.705469 5.549783 3.829017 5.573576 6.407347 7.227699 2.574481 3.760447 7.980598 8.256563 6.930054 8.323871 9.011811 9.188838 9.624852 9.294891 9.147326 4.276976 0.000000 5.138313 3.296531 2.177178 6.855200 7.895180 7.340291 9.218290 8.746678 9.590324 5.417296 7.825645 6.630667 4.684626 10.413309 9.539572 11.083361 2.239712 3.217847 1.087375 8.249155 8.570902 6.872804 5.621175 6.702063 7.296407 5.376898 5.013310 11.073907 11.090616 10.214252 9.011427 10.347576 10.111801 11.452026 11.712485 11.420897 2.798761 4.238692 0.000000 0.7950684 0.1951611 0.1659274 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10601 LenP2D= 34062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 222 222 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -804.908603621164 -805.046671067139 -0.138067445975 -805.163439846868 -0.116768779729 -804.403224989461 0.760214857407 -805.247196809765 -0.843971820304 -805.308213536439 -0.061016726674 -805.314531276567 -0.006317740128 -805.314722387354 -0.000191110787 -805.314762620442 -0.000040233088 -805.314765178885 -0.000002558443 -805.314734309092 0.000030869794 -805.314734369663 -0.000000060571 -805.314734502279 -0.000000132616 -805.314734622123 -0.000000119844 -805.314734642021 -0.000000019897 -805.314734642801 -0.000000000780 -805.314734642816 -0.000000000015 -805.314734642833 -0.000000000016 -805.314734643 18 8.028176884025e+02 -4.700160410252e+03 1.678519930030e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.70524794e+00 -2.58214617e-01 1.37953182e+00 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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012747359 0.004285534 -0.019446120 0.051331242 0.026615665 0.010327201 -0.035677230 0.003011635 -0.009583199 0.012554825 -0.000556755 0.009834273 -0.007983178 0.012750487 -0.002110808 -0.011517385 -0.009666239 -0.003184879 0.004288096 0.009689838 0.003967992 0.001059455 -0.010627867 0.002712185 0.011655850 -0.001401105 -0.001247867 -0.014495710 0.001115471 -0.003416242 -0.004254539 0.007867373 -0.003144823 -0.007014181 -0.004911311 -0.005402242 -0.008303576 -0.010265833 0.003262370 0.004379847 0.006756980 0.008558741 0.001066550 -0.008933065 0.007773367 0.010061662 -0.001166745 -0.007695363 0.000438980 -0.031550339 0.004312598 0.003787889 0.035668462 -0.006350859 -0.024342232 -0.030011305 -0.001454976 0.001912221 0.007336209 0.005522596 0.003778615 0.005527618 0.000142256 -0.006578899 -0.002247070 -0.001826543 -0.005851738 0.004576517 -0.000942292 -0.001217682 -0.008300870 0.004981713 0.001955395 -0.006442234 -0.000190959 0.004288908 0.007085530 0.003645773 0.006136222 0.000538652 0.005507873 0.006902685 -0.002754220 0.000246995 0.006728025 0.003922402 -0.004788929 -0.004994149 0.004733892 -0.002149877 -0.005993342 -0.002614023 -0.002709945 0.007429632 0.000489252 0.000259775 0.004621840 -0.005556654 -0.005696771 -0.000223274 -0.007224796 0.001078287 0.001925367 0.006706937 0.002163382 0.005556055 -0.001777113 0.007087900 0.001606961 -0.002659817 0.001195692 0.001609571 0.003749469 -0.000984834 -0.003881415 -0.003760561 -0.000253444 0.051331242 0.010349795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.337071116777 -805.337079094493 -0.000007977716 -805.337079042856 0.000000051637 -805.337079111890 -0.000000069033 -805.337079112938 -0.000000001048 -805.337079113804 -0.000000000866 -805.337079113850 -0.000000000046 -805.337079113868 -0.000000000018 -805.337079114 8 8.013196435033e+02 -4.643642201194e+03 1.651194755208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775341 -14.058556 -13.977629 -10.008125 -9.965008 -9.943379 -9.925958 -9.925173 -9.924517 -9.918945 -9.918700 -9.918011 -9.917941 -9.907343 -9.906253 -9.899824 -9.898499 -9.898367 -9.897967 -0.972869 -0.931581 -0.812522 -0.798388 -0.734445 -0.732707 -0.694849 -0.669452 -0.667234 -0.655650 -0.642619 -0.617294 -0.588020 -0.557330 -0.538719 -0.518284 -0.508499 -0.497142 -0.472500 -0.466273 -0.445588 -0.420006 -0.408149 -0.404253 -0.390795 -0.387164 -0.386133 -0.381809 -0.379413 -0.377340 -0.367971 -0.364309 -0.363554 -0.358080 -0.357493 -0.357030 -0.354209 -0.345823 -0.338174 -0.333133 -0.322162 -0.305014 -0.296901 -0.295180 -0.241458 -0.218358 -0.211759 -0.210275 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77534 -14.05856 -13.97763 -10.00813 -9.96501 -9.94338 -9.92596 -9.92517 -9.92452 -9.91894 -9.91870 -9.91801 -9.91794 -9.90734 -9.90625 -9.89982 -9.89850 -9.89837 -9.89797 -0.97287 -0.93158 -0.81252 -0.79839 -0.73445 -0.73271 -0.69485 -0.66945 -0.66723 -0.65565 -0.64262 -0.61729 -0.58802 -0.55733 -0.53872 -0.51828 -0.50850 -0.49714 -0.47250 -0.46627 -0.44559 -0.42001 -0.40815 -0.40425 -0.39080 -0.38716 -0.38613 -0.38181 -0.37941 -0.37734 -0.36797 -0.36431 -0.36355 -0.35808 -0.35749 -0.35703 -0.35421 -0.34582 -0.33817 -0.33313 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13257 0.85907 0.98077 0.87865 1.30236 0.94089 1.11305 0.37724 0.31814 0.25085 1.15923 0.83108 0.83842 0.65393 0.97427 1.00465 1.10686 0.06132 0.09075 0.36499 1.15987 0.83030 0.89419 0.76379 1.04814 0.97827 0.86650 0.17692 0.12022 0.25852 1.17430 0.81377 0.74553 0.45818 0.87534 0.92220 0.82178 -0.06433 -0.02521 0.21238 1.17439 0.81382 0.74966 0.44515 0.90586 0.89209 0.77655 -0.07923 -0.03541 0.22158 1.17438 0.81382 0.74829 0.44291 0.90707 0.89141 0.78157 -0.07180 -0.03435 0.22107 1.17438 0.81385 0.74800 0.45023 0.90070 0.89981 0.78040 -0.05490 -0.11136 0.20959 1.17437 0.81384 0.74785 0.44839 0.90766 0.89495 0.78149 -0.07556 -0.09142 0.19981 1.17439 0.81383 0.74992 0.45125 0.88846 0.91801 0.77083 -0.08297 -0.08103 0.21445 1.17466 0.81357 0.78802 0.46215 0.92880 0.65512 0.85729 0.09747 0.22431 0.02029 1.17417 0.81426 0.71977 0.74001 0.93056 0.88308 0.92275 0.27492 0.18204 0.21057 1.17418 0.81426 0.71969 0.74518 0.91084 0.90086 0.92153 0.24619 0.20442 0.22174 1.17427 0.81412 0.73121 0.69765 0.77624 0.96785 0.92041 0.04721 0.23617 0.14417 1.17417 0.81427 0.71968 0.74623 0.91677 0.89930 0.91940 0.24128 0.20969 0.23027 1.17418 0.81428 0.71976 0.74707 0.92863 0.88703 0.91969 0.24625 0.18252 0.24407 1.17417 0.81428 0.71965 0.74837 0.87819 0.94031 0.91764 0.16742 0.24962 0.24974 1.17435 0.81432 0.76171 0.41823 0.87725 0.88156 0.84692 0.01701 0.13741 0.23226 1.17438 0.81436 0.77743 0.40059 0.84097 0.88196 0.85999 0.11538 0.10684 0.22030 1.17439 0.81429 0.76317 0.48958 0.93721 0.83318 0.82982 0.15325 0.09385 0.23210 0.50905 0.26151 0.50813 0.24608 0.51322 0.22858 0.51421 0.23935 0.50860 0.25841 0.50878 0.24234 0.50544 0.23260 0.50834 0.21417 0.50977 0.25381 0.50771 0.25241 0.51464 0.23093 0.51417 0.23797 0.51078 0.24967 0.50696 0.25148 0.51133 0.24762 0.51348 0.23742 0.50687 0.25327 0.51181 0.23383 0.51292 0.23465 0.51402 0.23589 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 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.153579 -0.085490 -0.096725 0.066052 0.135554 0.125630 0.189288 0.198613 0.182850 -0.021674 -0.852143 -0.858892 -0.509288 -0.871072 -0.863469 -0.859393 -0.161012 -0.192189 -0.320852 0.229445 0.245786 0.258201 0.246436 0.232994 0.248890 0.261967 0.277485 0.236418 0.239877 0.254430 0.247865 0.239552 0.241557 0.241043 0.249101 0.239862 0.254362 0.252435 0.250084 0.00000 2.78342438e+00 -8.72824892e-01 9.79411609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0748 -2.2185 2.4894 7.8212 -133.7456 -102.1324 -120.0073 11.1247 0.5370 3.1215 -15.1172 16.4960 -1.3789 11.1247 0.5370 3.1215 206.5154 -4.7887 -5.5789 8.6334 -68.8386 -24.0233 3.7884 -2.1451 -5.6754 -7.1710 -7623.1119 -1652.9755 -371.9480 522.6687 245.3154 120.0616 4.2839 37.1000 -0.7152 -1422.0893 -1249.7277 -333.7152 7.0103 2.2862 34.4833 0 -805.3370791 5.901E-9 8.13E-6 -11.2392622,12.2644047,-1.0251425,8.2709496,0.3992102,2.3207727 C01 [X(C16H20N2O1)] 2.7834244 -0.8728249 0.9794116 @ -0.000004853 0.000000952 -0.000009099 -0.000025958 0.000014214 -0.000001589 -0.000010734 -0.000009136 -0.000010562 -0.000022916 -0.000013091 -0.000002978 0.000004696 0.000003873 -0.000006829 0.000013876 0.000014360 0.000017461 -0.000001106 0.000006627 -0.000009044 -0.000012668 -0.000011052 0.000002789 0.000013056 0.000002985 -0.000008230 0.000011749 0.000005135 0.000023821 -0.000005091 0.000003122 -0.000005073 0.000001269 -0.000007574 0.000006477 0.000017894 0.000012338 -0.000006748 -0.000002970 -0.000000408 -0.000006297 -0.000005311 0.000003165 -0.000010881 -0.000008260 0.000005723 0.000003887 0.000003870 -0.000004632 0.000001631 0.000035257 -0.000015971 -0.000000090 -0.000009237 -0.000003869 0.000003175 -0.000000933 0.000000250 0.000005072 -0.000002202 0.000000845 0.000003962 0.000002276 -0.000000967 -0.000002752 0.000000395 -0.000001575 -0.000002556 0.000001526 -0.000000299 -0.000003765 0.000001880 0.000001342 -0.000003673 -0.000006061 -0.000011848 0.000005551 -0.000002234 -0.000004551 -0.000006448 -0.000002019 0.000005813 0.000005340 -0.000002208 -0.000000749 0.000004573 0.000000411 0.000000613 0.000001530 0.000004989 0.000000980 -0.000003784 0.000003084 0.000002122 0.000009602 0.000009405 0.000006476 0.000006289 0.000002990 0.000000622 -0.000000681 0.000001037 0.000001758 0.000002910 -0.000002410 -0.000001064 0.000000012 0.000002966 -0.000002720 0.000002470 -0.000005216 -0.000000661 -0.000001877 -0.000000239 -0.000003149 -0.000003596 236.18399999999986 AuxInfo=1/0/N:16,14,15,11,12,19,17,13,18,9,7,8,5,6,10,4,3,2,1/E:(2,3)(4,5)(11,12)(13,14)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:39O1NN2C3C3C3C3C3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s5;s6;s2s10;s7;s8;s9;s2;s2s3;s3s17;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000052760 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.18399999999986 0 1 AuxInfo=1/0/N:16,14,15,11,12,19,17,13,18,9,7,8,5,6,10,4,3,2,1/E:(2,3)(4,5)(11,12)(13,14)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:39O1NN2C3C3C3C3C3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s5;s6;s2s10;s7;s8;s9;s2;s2s3;s3s17;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30168.inp" -scrdir="/scratch/" chk=000052760-Freq.chk nprocshared=8 mem=31GB #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 000052760 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000129 0.000033 0.099157 0.027659 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.941644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1385.7907362071 230 536 230 69 69 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 39 39 39 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 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:16,14,15,11,12,19,17,13,18,9,7,8,5,6,10,4,3,2,1/E:(2,3)(4,5)(11,12)(13,14)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:39O1NN2C3C3C3C3C3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s5;s6;s2s10;s7;s8;s9;s2;s2s3;s3s17;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.840216 0.000000 4.399455 2.270369 0.000000 2.449990 3.877567 5.994767 0.000000 3.243701 4.793513 6.738525 1.424316 0.000000 3.427967 4.584746 6.813520 1.423687 2.488593 0.000000 4.575011 6.090066 8.107558 2.452950 1.425864 2.861351 0.000000 4.706187 5.924445 8.166224 2.452196 2.863857 1.422645 2.477713 0.000000 5.163209 6.564997 8.734764 2.823405 2.469273 2.465991 1.426243 1.426321 0.000000 1.254437 2.536504 4.553023 1.514040 2.534528 2.531580 3.837650 3.834130 4.337091 0.000000 3.308206 4.802706 6.369553 2.561637 1.524559 3.881544 2.563936 4.388363 3.871230 2.938240 0.000000 3.651239 4.384251 6.547361 2.560140 3.880781 1.525561 4.385976 2.560795 3.867920 2.932191 5.118845 0.000000 2.455299 1.457211 3.673127 2.570561 3.502351 3.294242 4.715705 4.560583 5.144921 1.551391 3.782092 3.402615 0.000000 5.713141 7.243341 9.105885 3.856059 2.558742 4.384750 1.523491 3.867956 2.551678 5.092680 2.972105 5.909353 5.922397 0.000000 5.927552 6.955340 9.213686 3.854355 4.386160 2.556055 3.866592 1.522392 2.550302 5.086807 5.910689 2.969209 5.667294 5.100050 0.000000 6.662246 8.055758 10.234634 4.345974 3.865541 3.853640 2.556881 2.544126 1.522685 5.859715 5.120178 5.102815 6.621569 2.948105 2.923823 0.000000 3.398259 1.402566 2.301960 4.707107 5.823582 5.142682 7.085100 6.536283 7.385276 3.355732 5.977831 4.528039 2.554441 8.347178 7.368333 8.867001 0.000000 3.586674 1.396280 1.345726 4.866387 5.511096 5.780266 6.860002 7.073574 7.538622 3.511843 5.141313 5.736907 2.549167 7.822631 8.205396 9.022766 2.246434 0.000000 4.284701 2.232231 1.406129 5.902226 6.890999 6.475022 8.220345 7.873165 8.645696 4.460491 6.800442 5.912120 3.652643 9.386773 8.753129 10.144188 1.395849 2.185831 0.000000 4.179533 5.136646 6.602828 3.279700 2.188737 4.522483 2.911655 4.905177 4.251527 3.653910 1.106928 5.792992 4.123558 2.979269 6.399378 5.362837 6.432351 5.315968 7.187729 0.000000 3.839092 5.711023 7.144932 3.314425 2.182692 4.545055 2.864185 4.902641 4.215267 3.743144 1.105332 5.813003 4.774488 2.892757 6.398877 5.300749 6.816003 5.988310 7.585390 1.778937 0.000000 2.566369 4.005548 5.388434 2.676627 2.193433 4.098303 3.487211 4.907601 4.661459 2.439079 1.101015 5.083534 3.235492 4.063127 6.406840 6.021878 5.162037 4.221135 5.865329 1.785658 1.767586 0.000000 2.938626 3.610191 5.652711 2.676410 4.093026 2.192607 4.896846 3.475602 4.647518 2.448263 5.082720 1.103007 2.904652 6.396069 4.050910 5.993707 3.584678 4.964945 4.940342 5.817312 5.783947 4.812859 0.000000 4.442043 4.523311 6.680507 3.251900 4.518850 2.197705 4.937739 2.974595 4.312013 3.570024 5.760052 1.107947 3.581233 6.437808 3.077783 5.429769 4.617218 5.893913 6.007022 6.280607 6.563203 5.739442 1.789151 0.000000 4.302496 5.338946 7.418739 3.339624 4.552836 2.180879 4.876268 2.808030 4.162333 3.801778 5.847294 1.104573 4.448166 6.369497 2.800980 5.210554 5.321799 6.692877 6.676968 6.604901 6.403119 5.862174 1.767027 1.777549 0.000000 3.097476 2.101665 3.985058 2.809263 3.321364 3.709925 4.481561 4.771692 5.092249 2.150013 3.372809 4.155420 1.107862 5.497404 5.979702 6.509245 3.416717 2.687952 4.301539 3.430594 4.443750 2.932823 3.853824 4.264958 5.229930 0.000000 3.212102 2.119271 4.337576 2.745113 3.847626 2.976574 4.837587 4.177569 4.971080 2.175762 4.468617 2.825412 1.105710 6.154678 5.063603 6.374065 2.815890 3.353936 4.071324 4.774433 5.480960 4.117490 2.516144 2.710001 3.910165 1.766635 0.000000 6.583670 7.832364 9.734437 4.540337 3.348094 4.891446 2.185204 4.177240 2.811203 5.826731 3.829360 6.398330 6.463853 1.105278 5.225616 2.786698 8.965302 8.418386 10.030227 3.597389 3.885695 4.913697 6.995132 6.772751 6.874367 5.948065 6.573999 0.000000 6.178355 8.017044 9.862675 4.466857 3.238066 4.898531 2.186386 4.273388 2.939137 5.716881 3.624562 6.388054 6.726170 1.107864 5.381764 3.031964 9.049795 8.620154 10.095225 3.813675 3.241135 4.674457 6.886543 7.019331 6.687403 6.405448 6.974524 1.778316 0.000000 5.608773 7.061332 8.737877 4.090414 2.674223 4.914792 2.190601 4.662481 3.473529 5.080574 2.479027 6.414654 5.847453 1.099893 6.006054 4.033195 8.253905 7.453042 9.170752 2.261786 2.291163 3.562584 6.748655 6.959933 6.979567 5.300353 6.249897 1.777141 1.776159 0.000000 5.942448 6.652747 8.883368 4.099522 4.915781 2.690649 4.651794 2.190217 3.460170 5.089821 6.413533 2.524717 5.479606 5.990370 1.101042 3.987980 6.898872 7.972220 8.294693 6.913570 7.009509 6.758739 3.612537 2.352204 2.304107 5.921111 4.725689 6.135597 6.355667 6.818857 0.000000 6.803806 7.651317 9.921523 4.566456 4.890201 3.384951 4.141065 2.182139 2.758586 5.868477 6.388640 3.911813 6.309974 5.169058 1.104171 2.654146 8.150687 8.857505 9.529303 6.721452 6.886801 6.995250 5.004016 3.821925 3.847793 6.474264 5.660813 5.059407 5.482888 6.131508 1.776759 0.000000 6.315133 7.664438 9.887965 4.427073 4.903417 3.178963 4.316553 2.187592 3.000732 5.647986 6.403412 3.494870 6.426495 5.453974 1.108705 3.129687 7.995561 8.924020 9.371581 6.999964 6.735781 6.909682 4.502959 3.799007 2.999756 6.812493 5.900851 5.659166 5.516530 6.410574 1.779014 1.777273 0.000000 7.070677 8.575833 10.787707 4.851574 4.592270 4.113767 3.401578 2.731045 2.183783 6.341121 5.925801 5.145380 7.175664 3.908902 2.608104 1.103554 9.249978 9.636458 10.569290 6.294679 6.060208 6.757119 6.096195 5.487861 5.020501 7.207770 6.850710 3.842443 3.799438 4.999728 3.696021 2.359388 2.463366 0.000000 7.063825 8.637043 10.739477 4.870135 4.104576 4.630601 2.696048 3.446252 2.188849 6.361627 5.127153 5.974874 7.217587 2.512256 3.973022 1.100838 9.526216 9.500396 10.749363 5.317230 5.105757 6.121285 6.782670 6.395214 6.089776 7.020364 7.107166 2.310698 2.305417 3.595469 5.050654 3.740358 4.048073 1.777087 0.000000 7.284813 8.338114 10.529626 4.868397 4.422474 4.326582 3.154619 3.022376 2.186666 6.350345 5.645237 5.503970 6.883700 3.439854 3.185723 1.108928 9.184651 9.292442 10.465839 5.706006 5.953382 6.552568 6.448100 5.620148 5.701605 6.675315 6.531827 2.942272 3.728880 4.457530 4.136820 2.559231 3.610342 1.777406 1.778565 0.000000 3.553220 2.184891 3.369671 4.626965 5.901950 4.772201 7.057918 6.145982 7.157356 3.451007 6.307115 3.880409 2.860993 8.426915 6.799250 8.595733 1.087060 3.283088 2.271569 6.853699 7.127503 5.598370 2.916223 3.926793 4.555385 3.878146 2.787368 9.032609 9.076908 8.472260 6.225828 7.626276 7.371533 8.860988 9.332533 8.926613 0.000000 3.903616 2.183845 2.168391 4.943752 5.314292 6.013702 6.634504 7.200919 7.467709 3.748330 4.713754 6.228179 2.862180 7.420818 8.438646 8.910823 3.286746 1.088065 3.245764 4.705469 5.549783 3.829016 5.573576 6.407348 7.227699 2.574481 3.760447 7.980598 8.256563 6.930053 8.323872 9.011811 9.188838 9.624852 9.294891 9.147325 4.276977 0.000000 5.138313 3.296532 2.177179 6.855200 7.895180 7.340292 9.218290 8.746679 9.590325 5.417295 7.825645 6.630667 4.684626 10.413309 9.539572 11.083361 2.239712 3.217846 1.087375 8.249156 8.570902 6.872804 5.621175 6.702063 7.296408 5.376898 5.013310 11.073908 11.090617 10.214252 9.011428 10.347577 10.111801 11.452026 11.712485 11.420897 2.798762 4.238693 0.000000 C16H20N2O 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 0 0 0 0 0 0 0 236.18399999999986 AuxInfo=1/0/N:16,14,15,11,12,19,17,13,18,9,7,8,5,6,10,4,3,2,1/E:(2,3)(4,5)(11,12)(13,14)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.2,19.1/rA:39O1NN2C3C3C3C3C3C3C3CCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s1s4;s5;s6;s2s10;s7;s8;s9;s2;s2s3;s3s17;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7950683 0.1951612 0.1659274 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= 11935 NPrTT= 60490 LenC2= 10601 LenP2D= 34062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 2.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 222 222 222 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -804.958287810012 -805.083114486801 -0.124826676789 -805.177139098303 -0.094024611501 -804.546597809395 0.630541288908 -805.285071417247 -0.738473607852 -805.333775023755 -0.048703606509 -805.337031725594 -0.003256701839 -805.337138261558 -0.000106535964 -805.337168439675 -0.000030178117 -805.337071127610 0.000097312065 -805.337070693366 0.000000434244 -805.337071689140 -0.000000995774 -805.337071760531 -0.000000071391 -805.337071832323 -0.000000071791 -805.337071835060 -0.000000002737 -805.337071835287 -0.000000000227 -805.337071835313 -0.000000000025 -805.337071835335 -0.000000000022 -805.337071835 18 8.013196711531e+02 -4.643642321404e+03 1.651194842208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206907. IVT= 180932 IEndB= 180932 NGot= 4160749568 MDV= 3807705742 LenX= 3807705742 LenY= 3807652401 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037443. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.75D+02 8.86D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.14D+02 1.95D+00. 117 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 4.91D-01 7.39D-02. 117 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 2.96D-04 1.54D-03. 67 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.06D-08 2.02D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.98D-12 9.55D-08. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 1.25D-15 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.073 1.601 198.020 -16.055 4.902 115.231 405.210 10.849 371.769 -45.242 9.679 214.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2332.100S 2017-05-18T07:36:17.000+02:00 -18.77534 -14.05856 -13.97763 -10.00812 -9.96501 -9.94338 -9.92596 -9.92517 -9.92452 -9.91894 -9.91870 -9.91801 -9.91794 -9.90734 -9.90625 -9.89983 -9.89850 -9.89836 -9.89797 -0.97287 -0.93158 -0.81252 -0.79838 -0.73444 -0.73271 -0.69485 -0.66945 -0.66723 -0.65565 -0.64262 -0.61729 -0.58802 -0.55733 -0.53872 -0.51828 -0.50850 -0.49714 -0.47250 -0.46627 -0.44558 -0.42000 -0.40815 -0.40425 -0.39079 -0.38716 -0.38613 -0.38181 -0.37941 -0.37734 -0.36797 -0.36431 -0.36356 -0.35808 -0.35749 -0.35703 -0.35421 -0.34582 -0.33818 -0.33313 -0.32216 -0.30501 -0.29690 -0.29518 -0.24146 -0.21836 -0.21176 -0.21028 -0.20426 -0.19893 -0.08690 -0.04054 -0.03820 -0.01424 0.02513 0.04775 0.07037 0.07371 0.07519 0.08929 0.09441 0.09786 0.10184 0.10855 0.11192 0.11619 0.11955 0.12253 0.13186 0.13475 0.14076 0.14426 0.14657 0.15761 0.15970 0.16049 0.16562 0.16874 0.17654 0.17988 0.18248 0.19404 0.19756 0.20202 0.21160 0.22276 0.23395 0.23690 0.25328 0.26073 0.26655 0.26698 0.27541 0.28308 0.28450 0.29075 0.29100 0.29584 0.30242 0.30396 0.30971 0.31339 0.32462 0.32965 0.33829 0.34434 0.34965 0.35488 0.35634 0.36121 0.36973 0.38145 0.39085 0.39979 0.40546 0.41148 0.41774 0.42446 0.42713 0.43098 0.44523 0.44941 0.45365 0.46996 0.47970 0.48437 0.48972 0.49582 0.50065 0.51161 0.52285 0.53773 0.55590 0.57252 0.58171 0.60521 0.60896 0.61475 0.63446 0.63825 0.64867 0.65745 0.67425 0.71948 0.73496 0.77171 0.77623 0.78101 0.80667 0.81408 0.82478 0.83833 0.86940 0.88166 0.88340 0.91502 0.92213 0.95096 0.95813 0.97322 0.98635 0.99190 1.00809 1.04539 1.04899 1.06099 1.07948 1.09002 1.10006 1.10888 1.12927 1.13513 1.14061 1.14868 1.16640 1.17039 1.17928 1.19053 1.19964 1.20954 1.22533 1.23920 1.26173 1.27396 1.32290 1.33383 1.34523 1.36898 1.40820 1.44532 1.47241 1.72613 22.30697 22.41271 22.46750 22.55453 22.58641 22.58966 22.59818 22.61774 22.62717 22.63981 22.64239 22.64581 22.65152 22.72569 22.73406 22.88334 31.44691 31.51784 41.54631 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 33 34 35 36 37 38 39 O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.153583 -0.085516 -0.096713 0.065995 0.135738 0.125667 0.189412 0.198534 0.182666 -0.021618 -0.852153 -0.858937 -0.509286 -0.871093 -0.863483 -0.859384 -0.161078 -0.192167 -0.320847 0.229442 0.245786 0.258214 0.246445 0.232996 0.248889 0.261971 0.277485 0.236408 0.239879 0.254432 0.247869 0.239554 0.241558 0.241035 0.249101 0.239864 0.254410 0.252423 0.250086 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N N C C C C C C C C C C C C C C C C -0.153583 -0.085516 -0.096713 0.065995 0.135738 0.125667 0.189412 0.198534 0.182666 -0.021618 -0.118711 -0.130607 0.030170 -0.140374 -0.134501 -0.129384 0.093332 0.060256 -0.070761 0.00000 2.81045722e+00 7.41381919e-01 -1.01051687e+00 2.50073310e+02 1.60137778e+00 1.98020277e+02 -1.60547536e+01 4.90229294e+00 1.15230875e+02 -0.0006 -0.0006 0.0004 3.3565 6.6869 10.3082 16.7098 27.6119 41.5489 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9229 27.4621 41.4310 51.2642 54.0555 90.9685 104.3058 108.1225 137.2287 149.4738 158.1461 170.6109 185.7755 195.5227 226.8760 277.3631 290.2110 329.6106 342.7728 346.3405 352.4481 367.0782 395.7913 425.9514 442.6248 493.8064 495.1467 561.2501 580.0438 597.3662 609.0428 615.8740 651.2505 670.9873 718.6438 748.4880 767.1187 769.7549 810.1857 812.5302 841.7470 878.6171 917.1946 939.2742 989.9748 991.7156 1003.4474 1011.9663 1020.0734 1031.1874 1034.9805 1046.8539 1054.6975 1055.6679 1076.7711 1082.7139 1093.3138 1107.9175 1108.0624 1162.3856 1223.4738 1260.2646 1269.2218 1307.3318 1325.7741 1343.3209 1348.0944 1358.2753 1393.2064 1396.8981 1401.4840 1406.2112 1406.5800 1411.8067 1420.7184 1425.9821 1452.2208 1457.1087 1459.7270 1469.1180 1471.2441 1480.8409 1481.9129 1483.6341 1491.2128 1495.3365 1506.0364 1514.2480 1579.0777 1586.0601 1629.6551 2970.6126 2971.1054 2972.4849 2976.0415 2979.6862 2995.8504 3049.3777 3049.9172 3051.7845 3053.0661 3053.3929 3059.4775 3081.0657 3100.1382 3101.1326 3104.4646 3112.4148 3222.4794 3227.0484 3250.9534 5.4546 3.8348 3.4562 1.4654 2.2997 3.0909 2.2898 1.8719 1.5389 1.4796 3.6965 1.9594 1.3275 1.3839 1.8285 4.3995 5.8522 2.2779 2.7058 2.5729 3.1341 2.4671 2.3338 4.9236 4.7091 3.6440 3.8541 4.2860 3.3270 4.0509 2.7110 3.2018 3.3502 4.3249 1.2865 3.2543 2.5613 1.8015 4.2944 2.8915 1.4464 6.2869 3.2150 2.3640 1.4658 1.5120 1.3729 3.3613 1.4122 2.0509 1.5303 1.5880 1.7449 1.6812 2.0405 2.4487 2.0002 2.0990 2.9331 1.4219 1.5326 5.6064 1.8822 1.6799 4.9692 4.4682 6.2187 3.6330 1.2671 1.2151 1.2645 1.2263 1.7959 1.8452 3.3497 1.3658 1.1755 2.0390 1.1250 1.1367 1.0697 2.8609 1.0815 1.1927 1.1288 1.0643 1.0581 1.0622 6.2819 5.9746 9.9949 1.0415 1.0440 1.0445 1.0427 1.0405 1.0606 1.0944 1.0996 1.0923 1.0932 1.0967 1.0898 1.0980 1.0966 1.0962 1.0967 1.0943 1.0910 1.0972 1.1100 0.0008 0.0017 0.0035 0.0023 0.0040 0.0151 0.0147 0.0129 0.0171 0.0195 0.0545 0.0336 0.0270 0.0312 0.0555 0.1994 0.2904 0.1458 0.1873 0.1818 0.2294 0.1959 0.2154 0.5263 0.5436 0.5235 0.5567 0.7955 0.6595 0.8517 0.5925 0.7155 0.8372 1.1472 0.3915 1.0742 0.8880 0.6289 1.6608 1.1248 0.6038 2.8595 1.5935 1.2288 0.8464 0.8762 0.8145 2.0281 0.8658 1.2849 0.9658 1.0253 1.1436 1.1039 1.3939 1.6912 1.4087 1.5180 2.1218 1.1320 1.3517 5.2464 1.7864 1.6916 5.1460 4.7505 6.6587 3.9490 1.4491 1.3970 1.4634 1.4288 2.0934 2.1669 3.9835 1.6364 1.4606 2.5507 1.4124 1.4455 1.3642 3.6963 1.3994 1.5468 1.4790 1.4022 1.4140 1.4351 9.2288 8.8553 15.6394 5.4148 5.4301 5.4375 5.4413 5.4430 5.6085 5.9957 6.0263 5.9939 6.0035 6.0241 6.0105 6.1414 6.2097 6.2110 6.2272 6.2459 6.6750 6.7319 6.9122 0.3112 1.7321 0.2970 2.8563 3.8758 0.9281 0.3542 0.1562 0.6686 2.1132 0.1914 0.1845 0.6972 2.4725 1.7236 2.0699 7.8366 1.0561 0.1923 0.8993 0.5345 0.2731 0.0266 0.4953 0.1762 0.4626 3.7639 0.6950 0.7470 6.4969 0.5364 5.9634 12.6266 27.1182 28.4656 6.8046 23.6244 40.1902 0.6048 0.4624 4.1851 10.8138 36.4827 7.0151 1.1605 3.0272 11.1163 35.9116 0.3781 9.8293 3.8705 1.7689 3.6056 22.9820 9.9008 8.0222 3.7912 27.6176 39.7986 2.3317 26.0406 14.2587 37.5121 20.3986 44.0797 3.5083 0.6102 2.2597 0.8845 3.4564 15.3612 33.0710 15.5179 1.0401 1.8557 39.6061 3.5225 42.6321 4.5087 12.7241 38.1020 17.2671 7.4010 31.3712 26.4589 2.4989 2.8289 1.1124 0.8261 9.4597 97.7421 38.1464 50.9225 9.3331 27.4590 22.9084 33.0327 31.8420 6.1620 30.9855 0.2699 14.5348 7.8596 26.8628 19.8780 38.5143 1.5779 9.7980 2.4606 2.7216 4.2193 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.27 0.08 0.00 -0.04 0.01 0.04 -0.18 -0.10 0.00 0.08 0.02 -0.06 0.05 -0.01 0.06 0.06 0.03 -0.06 -0.01 -0.03 0.06 0.00 0.02 0.00 -0.04 -0.02 0.00 0.14 0.05 -0.12 0.08 -0.02 0.11 0.09 0.05 0.00 0.06 0.03 -0.12 -0.05 -0.07 0.12 -0.03 0.03 0.00 -0.10 -0.04 -0.08 -0.12 0.07 0.07 -0.08 -0.10 -0.05 -0.21 0.00 -0.19 0.09 -0.03 -0.12 0.04 -0.05 -0.11 0.13 0.02 0.10 0.13 0.03 0.15 0.11 0.06 0.13 0.06 0.07 0.07 0.09 0.04 -0.05 0.09 0.04 -0.12 -0.06 -0.07 -0.12 -0.11 -0.08 -0.17 -0.02 -0.10 0.15 0.01 0.07 0.10 -0.05 0.01 0.16 -0.08 0.02 0.05 -0.13 -0.03 -0.03 -0.13 -0.07 0.00 -0.09 -0.04 -0.14 -0.12 0.16 0.14 -0.02 -0.17 -0.09 -0.29 0.02 -0.01 0.09 0.01 0.00 -0.04 -0.03 0.02 -0.05 0.18 0.00 0.01 -0.01 -0.01 0.01 -0.05 0.01 0.01 0.04 -0.01 0.00 -0.04 0.01 0.00 0.05 0.00 0.00 0.01 0.00 0.02 0.00 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