Gaussian 09 GINC-KIMIK2027 CBGUSER 000201546 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:16,17,9,10,12,15,14,13,11,5,8,6,7,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:36OOONC3C3C3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s3s7;s5;s5;s1;s8s10;s3s11;s2;s4s14;s9;s4;s9;s9;s10;s11;s11;s13;s13;s12;s14;s14;s15;s15;s16;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5104.inp" -scrdir="/scratch/" chk=000201546.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000201546 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 17 7 11 6 14 8 13 15 17 33 6 9 10 7 8 12 16 18 19 12 20 13 21 22 25 23 24 15 26 27 28 29 30 31 32 34 35 36 1.3963 1.4539 1.3701 1.4677 1.3829 1.4555 1.4955 1.4893 1.0288 1.4187 1.5038 1.3986 1.4078 1.4103 1.3973 1.5287 1.1125 1.1088 1.3973 1.0911 1.5256 1.1046 1.1038 1.0864 1.1054 1.1039 1.5288 1.1026 1.1065 1.1152 1.1131 1.0957 1.0948 1.0972 1.1023 1.1001 1.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 8 15 15 17 6 6 9 2 2 5 1 1 6 3 3 7 5 5 5 16 16 18 5 5 12 1 1 1 13 13 21 8 8 10 3 3 3 11 11 23 2 2 2 15 15 26 4 4 4 14 14 28 9 9 9 30 30 31 4 4 4 34 34 35 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 17 17 17 11 14 13 17 33 33 9 10 10 5 7 7 6 8 8 7 12 12 16 18 19 18 19 19 12 20 20 13 21 22 21 22 22 10 25 25 11 23 24 23 24 24 15 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 112.6399 118.3577 114.3102 111.4624 108.9006 109.0262 120.1429 119.1702 120.683 114.0615 126.2375 119.6987 119.1114 121.4861 119.3878 122.3113 116.294 121.3648 111.5108 109.8797 109.9161 109.5623 110.1466 105.6595 121.8829 119.0918 119.025 109.3758 108.2137 102.1414 112.2647 113.4366 110.8081 118.487 119.9172 121.5957 110.1276 107.2808 102.2324 112.1305 113.7068 110.732 102.6265 108.0761 108.9332 112.9153 113.8496 109.9903 109.6276 113.569 107.9899 109.1228 109.5379 106.903 111.6102 111.2564 110.998 107.8493 107.2188 107.7143 109.5982 115.1197 108.3876 108.1793 106.9315 108.3189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 7 14 14 6 6 6 13 13 8 8 8 17 17 17 33 33 33 15 15 15 33 33 33 9 9 10 10 6 6 6 10 10 10 6 6 9 9 2 2 5 5 1 1 6 6 3 3 7 7 5 5 5 18 18 18 19 19 19 5 5 20 20 1 1 1 21 21 21 22 22 22 2 2 2 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 3 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 7 7 11 11 11 6 6 14 14 14 8 8 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 6 6 6 6 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 6 8 13 21 22 5 7 15 26 27 7 12 11 23 24 14 28 29 14 28 29 34 35 36 34 35 36 2 7 2 7 16 18 19 16 18 19 12 20 12 20 1 8 1 8 3 12 3 12 10 25 10 25 30 31 32 30 31 32 30 31 32 8 25 8 25 3 23 24 3 23 24 3 23 24 4 28 29 4 28 29 4 28 29 159.5263 -21.8809 50.308 -72.2761 170.7668 -178.0016 1.4348 176.763 -63.7089 55.7723 -14.2415 167.7233 43.0203 -79.2695 164.1925 174.1658 51.8195 -66.5515 53.8435 -68.5028 173.1262 63.0021 -59.1863 179.3695 -176.7495 61.0621 -60.3821 -0.7705 179.7529 179.9423 0.4656 -101.1063 20.5767 136.4442 78.1701 -160.147 -44.2795 -0.786 179.4159 179.9307 0.1326 -0.4099 -179.0327 178.9976 0.3749 2.5328 -179.5303 -178.8782 -0.9413 178.6912 -1.4385 0.636 -179.4937 -59.7316 179.7475 59.8126 178.4017 57.8808 -62.054 62.5854 -57.9355 -177.8703 0.2393 -179.6287 -179.9625 0.1695 -62.1332 57.2457 -176.1741 57.9993 177.3782 -56.0415 -175.4274 -56.0485 70.5318 -92.7561 32.2013 148.9177 151.1458 -83.8969 32.8196 24.7979 149.7552 -93.5283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8919 LenP2D= 28831. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.32D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00371 0.00387 0.00406 0.00509 0.00524 0.00673 0.00821 0.00952 0.01295 0.01547 0.01850 0.01927 0.02009 0.02072 0.02109 0.02122 0.02147 0.02255 0.02771 0.04316 0.04554 0.04811 0.05257 0.05460 0.05560 0.05587 0.05611 0.05692 0.05821 0.06143 0.06608 0.06783 0.07320 0.09206 0.09427 0.10253 0.11052 0.11397 0.11516 0.11973 0.12654 0.12722 0.13081 0.13643 0.15931 0.15974 0.15989 0.15998 0.16005 0.16059 0.16073 0.16140 0.19920 0.20134 0.22147 0.22342 0.22627 0.23114 0.23455 0.24469 0.24783 0.24929 0.26112 0.27755 0.28729 0.29586 0.30756 0.31851 0.32126 0.32293 0.32447 0.32540 0.32853 0.33060 0.33103 0.33172 0.33211 0.33261 0.33268 0.33368 0.33425 0.33586 0.33997 0.34046 0.34180 0.34266 0.34687 0.35223 0.35955 0.36592 0.36984 0.38794 0.40865 0.42453 0.43219 0.44242 0.45108 0.45749 0.46466 0.46749 0.49294 0.59225 RFO step: Lambda= 0.00000000D+00. 1 2 0.00117891 0.00000090 0.00000062 0.00000001 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 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 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 2.68391 2.79464 2.66427 2.82187 2.67988 2.79014 2.78563 2.78330 1.94345 2.68555 2.87329 2.67938 2.68546 2.68449 2.66108 2.93330 2.09110 2.09109 2.66306 2.07073 2.89319 2.09232 2.08195 2.06708 2.09331 2.08246 2.88328 2.08611 2.09273 2.11536 2.09567 2.08858 2.09029 2.08634 2.09137 2.11394 2.08715 1.96673 2.04978 1.97886 1.99911 1.91755 1.96574 2.10223 2.06380 2.11680 2.05751 2.11909 2.10447 2.06607 2.12710 2.08985 2.13297 2.05285 2.09719 1.96846 1.91340 1.90323 1.89837 1.90843 1.86935 2.12550 2.07462 2.08292 1.91604 1.90616 1.84138 1.92737 1.95148 1.91922 2.08509 2.07169 2.12635 1.91726 1.91045 1.84329 1.92452 1.95002 1.91649 1.85037 1.91076 1.89538 1.94846 1.93012 1.92652 1.93344 1.97496 1.90085 1.89677 1.88696 1.86786 1.93585 1.93491 1.92639 1.88648 1.88493 1.89375 1.91507 1.99635 1.91350 1.87362 1.87564 1.88557 2.83293 -0.28875 0.83731 -1.27822 2.94274 -2.18125 1.02987 3.01515 -1.16382 0.94074 -0.23906 2.92241 0.78788 -1.32762 2.89334 -3.13912 1.00899 -1.06595 0.91124 -1.22384 2.98441 1.13133 -0.97506 -3.09577 -2.94370 1.23310 -0.88761 0.04435 3.11702 -3.06899 0.00368 -1.34972 0.76831 2.80982 1.76275 -2.40240 -0.36089 -0.02104 3.13948 -3.13414 0.02639 -0.02979 3.09232 -3.10000 0.02211 -0.03111 3.09011 3.13067 -0.03130 3.13655 -0.01529 0.01441 -3.13743 -1.03959 -3.13554 1.04881 3.11705 1.02110 -1.07773 1.08112 -1.01483 -3.11367 0.01212 -3.11889 3.13470 0.00369 -1.11104 0.99598 3.13246 0.99168 3.09870 -1.04800 3.13470 -1.04146 1.09502 -1.08826 1.09177 3.11337 3.11535 -0.98781 1.03379 0.96309 -3.14006 -1.11847 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 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 0.00001 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 0.00000 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 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 -0.00001 0.00001 0.00001 0.00000 -0.00001 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0.00006 0.00008 0.00001 0.00001 0.00003 0.00008 0.00017 0.00004 0.00012 0.00011 0.00010 0.00012 0.00016 0.00015 0.00017 0.00000 -0.00004 -0.00004 -0.00009 -0.00014 -0.00008 -0.00023 -0.00018 0.00014 0.00017 0.00008 0.00011 0.00004 0.00006 0.00001 0.00003 -0.00003 -0.00004 -0.00006 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 -0.00007 -0.00006 -0.00009 -0.00002 -0.00005 0.00004 0.00005 0.00003 0.00005 0.00006 0.00004 0.00004 0.00005 0.00004 0.00045 0.00040 0.00043 0.00047 0.00042 0.00045 0.00044 0.00040 0.00042 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00005 0.00001 -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 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00009 0.00001 -0.00005 -0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00002 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-0.00002 -0.00003 -0.00001 0.00001 0.00004 -0.00005 -0.00004 0.00000 -0.00006 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00006 0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00023 0.00002 -0.00008 -0.00006 -0.00002 -0.00004 -0.00004 0.00009 0.00011 -0.00016 0.00005 -0.00003 0.00002 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00006 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00028 -0.00033 0.00024 0.00022 0.00021 0.00119 0.00115 0.00028 0.00030 0.00030 0.00018 0.00015 -0.00025 -0.00027 -0.00025 -0.00004 -0.00003 -0.00001 0.00011 0.00012 0.00014 0.00012 0.00011 0.00011 -0.00005 -0.00007 -0.00006 0.00010 0.00013 0.00004 0.00007 0.00017 0.00017 0.00019 0.00023 0.00023 0.00024 0.00002 0.00001 -0.00004 -0.00004 -0.00014 -0.00009 -0.00018 -0.00014 0.00013 0.00016 0.00008 0.00011 0.00001 0.00001 -0.00002 -0.00002 -0.00007 -0.00006 -0.00008 -0.00005 -0.00004 -0.00006 -0.00008 -0.00008 -0.00010 -0.00005 -0.00005 -0.00004 -0.00004 0.00003 0.00004 0.00001 0.00003 0.00005 0.00002 0.00002 0.00003 0.00001 0.00044 0.00041 0.00047 0.00042 0.00039 0.00045 0.00038 0.00036 0.00042 2.68391 2.79465 2.66428 2.82185 2.67986 2.79016 2.78565 2.78336 1.94346 2.68552 2.87330 2.67939 2.68543 2.68448 2.66109 2.93329 2.09110 2.09109 2.66307 2.07073 2.89320 2.09232 2.08195 2.06709 2.09331 2.08246 2.88325 2.08615 2.09274 2.11536 2.09565 2.08859 2.09029 2.08634 2.09136 2.11394 2.08714 1.96664 2.04955 1.97888 1.99903 1.91749 1.96572 2.10219 2.06376 2.11688 2.05762 2.11894 2.10451 2.06604 2.12712 2.08986 2.13299 2.05288 2.09715 1.96847 1.91338 1.90321 1.89838 1.90842 1.86938 2.12550 2.07462 2.08291 1.91603 1.90616 1.84140 1.92739 1.95145 1.91922 2.08512 2.07169 2.12633 1.91731 1.91044 1.84329 1.92452 1.95000 1.91648 1.85034 1.91078 1.89534 1.94848 1.93013 1.92652 1.93342 1.97494 1.90081 1.89679 1.88701 1.86788 1.93586 1.93491 1.92640 1.88647 1.88491 1.89376 1.91505 1.99637 1.91348 1.87363 1.87565 1.88557 2.83264 -0.28908 0.83755 -1.27800 2.94295 -2.18006 1.03102 3.01543 -1.16352 0.94103 -0.23888 2.92257 0.78762 -1.32789 2.89309 -3.13916 1.00896 -1.06596 0.91134 -1.22372 2.98455 1.13145 -0.97495 -3.09566 -2.94375 1.23304 -0.88768 0.04445 3.11715 -3.06895 0.00375 -1.34955 0.76849 2.81000 1.76298 -2.40216 -0.36065 -0.02102 3.13950 -3.13417 0.02634 -0.02993 3.09223 -3.10018 0.02198 -0.03098 3.09027 3.13075 -0.03118 3.13656 -0.01528 0.01439 -3.13745 -1.03965 -3.13560 1.04873 3.11700 1.02106 -1.07780 1.08103 -1.01491 -3.11377 0.01208 -3.11894 3.13466 0.00365 -1.11102 0.99602 3.13247 0.99171 3.09875 -1.04798 3.13473 -1.04142 1.09503 -1.08782 1.09218 3.11384 3.11576 -0.98742 1.03424 0.96347 -3.13971 -1.11805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.006664 0.001179 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.075180e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 7 8 9 9 9 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 16 17 17 17 7 11 6 14 8 13 15 17 33 6 9 10 7 8 12 16 18 19 12 20 13 21 22 25 23 24 15 26 27 28 29 30 31 32 34 35 36 1.4203 1.4789 1.4099 1.4933 1.4181 1.4765 1.4741 1.4729 1.0284 1.4211 1.5205 1.4179 1.4211 1.4206 1.4082 1.5522 1.1066 1.1066 1.4092 1.0958 1.531 1.1072 1.1017 1.0939 1.1077 1.102 1.5258 1.1039 1.1074 1.1194 1.109 1.1052 1.1061 1.104 1.1067 1.1186 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 8 15 15 17 6 6 9 2 2 5 1 1 6 3 3 7 5 5 5 16 16 18 5 5 12 1 1 1 13 13 21 8 8 10 3 3 3 11 11 23 2 2 2 15 15 26 4 4 4 14 14 28 9 9 9 30 30 31 4 4 4 34 34 35 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 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 17 17 17 11 14 13 17 33 33 9 10 10 5 7 7 6 8 8 7 12 12 16 18 19 18 19 19 12 20 20 13 21 22 21 22 22 10 25 25 11 23 24 23 24 24 15 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 34 35 36 35 36 36 112.6851 117.4439 113.3805 114.5407 109.8674 112.6286 120.4491 118.247 121.2835 117.8865 121.4152 120.577 118.3771 121.8739 119.7393 122.2102 117.6199 120.1601 112.7844 109.63 109.047 108.7688 109.3448 107.1059 121.7819 118.867 119.3424 109.7807 109.215 105.5033 110.4303 111.8116 109.9633 119.4671 118.6993 121.8309 109.8511 109.4606 105.6126 110.2671 111.7278 109.8068 106.0183 109.4785 108.5971 111.6385 110.5875 110.3814 110.7782 113.1566 108.9108 108.677 108.1146 107.0207 110.916 110.8624 110.3742 108.0876 107.9984 108.5038 109.7255 114.3825 109.6357 107.3506 107.4661 108.0351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 7 7 7 14 14 6 6 6 13 13 8 8 8 17 17 17 33 33 33 15 15 15 33 33 33 9 9 10 10 6 6 6 10 10 10 6 6 9 9 2 2 5 5 1 1 6 6 3 3 7 7 5 5 5 18 18 18 19 19 19 5 5 20 20 1 1 1 21 21 21 22 22 22 2 2 2 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 3 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 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 7 7 11 11 11 6 6 14 14 14 8 8 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 6 6 6 6 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 6 8 13 21 22 5 7 15 26 27 7 12 11 23 24 14 28 29 14 28 29 34 35 36 34 35 36 2 7 2 7 16 18 19 16 18 19 12 20 12 20 1 8 1 8 3 12 3 12 10 25 10 25 30 31 32 30 31 32 30 31 32 8 25 8 25 3 23 24 3 23 24 3 23 24 4 28 29 4 28 29 4 28 162.3147 -16.5441 47.9744 -73.2363 168.6065 -124.9767 59.0073 172.7554 -66.6821 53.9002 -13.697 167.442 45.142 -76.0672 165.7759 -179.8585 57.8108 -61.0745 52.21 -70.1207 170.9939 64.8203 -55.8666 -177.3745 -168.6616 70.6515 -50.8565 2.5413 178.5922 -175.8402 0.2107 -77.3335 44.0211 160.9906 100.9982 -137.6472 -20.6777 -1.2054 179.8792 -179.5727 1.5118 -1.7071 177.1768 -177.6168 1.2671 -1.7824 177.0505 179.374 -1.7931 179.711 -0.876 0.8256 -179.7615 -59.564 -179.6531 60.0926 178.5939 58.5048 -61.7495 61.9434 -58.1457 -178.4001 0.6946 -178.6993 179.605 0.2111 -63.6581 57.0655 179.4767 56.8191 177.5426 -60.0461 179.6053 -59.6711 62.7401 -62.3526 62.5541 178.3829 178.4962 -56.5971 59.2318 55.1809 -179.9124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:16,17,9,10,12,15,14,13,11,5,8,6,7,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:36OOONC3C3C3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s3s7;s5;s5;s1;s8s10;s3s11;s2;s4s14;s9;s4;s9;s9;s10;s11;s11;s13;s13;s12;s14;s14;s15;s15;s16;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899307 0.000000 2.879329 4.918624 0.000000 4.761978 3.124339 7.343174 0.000000 3.714491 2.339918 4.184216 5.235741 0.000000 2.417473 1.370136 3.715470 4.331023 1.418746 0.000000 1.396323 2.477794 2.446705 5.050844 2.444112 1.407764 0.000000 2.448597 3.730073 1.382930 6.384915 2.802731 2.432939 1.410284 0.000000 4.950492 2.733032 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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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13230 0.85935 0.94219 0.90977 1.13577 1.00269 1.30776 0.33998 0.20394 0.45787 1.13228 0.85936 0.94204 0.90080 1.06226 1.09172 1.29840 0.25931 0.26731 0.45450 1.13230 0.85935 0.94548 0.89829 1.14241 0.97657 1.32669 0.34850 0.14721 0.47109 1.15950 0.83086 0.84746 0.76856 0.89611 1.18451 0.92474 0.08681 0.42868 0.16946 1.17430 0.81390 0.75071 0.39699 0.91776 0.88961 0.80908 -0.13635 -0.22028 0.20943 1.17431 0.81379 0.76515 0.33209 0.78362 0.95444 0.84251 0.05411 0.03960 0.19628 1.17422 0.81395 0.75735 0.25627 0.93692 0.77230 0.90037 0.08404 -0.03593 0.24334 1.17431 0.81393 0.76842 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0.51363 0.25738 0.50836 0.22983 0.51429 0.26214 0.51686 0.28283 0.51385 0.25965 0.0238 1.7621 0.8707 1.9657 -99.1146 -92.6800 -101.8743 9.3594 -0.8811 4.3921 -1.2249 5.2096 -3.9847 9.3594 -0.8811 4.3921 15.5309 24.1434 18.0392 61.5762 5.4338 8.3408 13.2045 10.9520 7.6662 -6.3206 -3981.5577 -2153.1613 -341.2107 31.1153 78.4954 77.7710 64.4436 92.1674 28.4787 -1014.0755 -728.2796 -437.7234 52.8297 -8.3805 3.1252 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 0 218.1439999999999 AuxInfo=1/0/N:16,17,9,10,12,15,14,13,11,5,8,6,7,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:36OOONC3C3C3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s3s7;s5;s5;s1;s8s10;s3s11;s2;s4s14;s9;s4;s9;s9;s10;s11;s11;s13;s13;s12;s14;s14;s15;s15;s16;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.831586 0.000000 2.926690 4.953104 0.000000 5.322360 2.859906 7.679565 0.000000 3.749743 2.425204 4.266229 4.645131 0.000000 2.440313 1.409869 3.771697 4.121207 1.421134 0.000000 1.420263 2.468978 2.485306 5.224104 2.468558 1.421085 0.000000 2.483132 3.757262 1.418132 6.497388 2.848838 2.457708 1.420571 0.000000 4.992381 2.852392 5.786517 4.153727 1.520477 2.553732 3.862147 4.369248 0.000000 4.234371 3.713352 3.711990 6.042744 1.417869 2.436647 2.815194 2.433376 2.561472 0.000000 1.478862 4.263216 2.461549 6.772796 4.858876 3.712606 2.413351 2.770010 6.224784 5.007420 0.000000 3.762090 4.241463 2.417788 6.846101 2.470028 2.833310 2.451755 1.408183 3.864840 1.409232 4.162165 0.000000 2.462419 5.078922 1.476479 7.638908 5.067050 4.195934 2.782205 2.419278 6.550747 4.843662 1.531012 3.708575 0.000000 2.968241 1.493272 5.447417 2.469142 3.588238 2.481570 3.103335 4.449524 3.983971 4.789890 4.413549 5.147866 5.229969 0.000000 4.265434 2.411479 6.903486 1.474093 4.670617 3.732461 4.512117 5.890325 4.650541 6.004448 5.648125 6.525637 6.632030 1.525765 0.000000 5.546249 3.267253 6.538330 4.371528 2.559157 3.294831 4.568656 5.163538 1.552236 3.513603 6.717350 4.732548 7.280066 4.590108 4.931223 0.000000 6.623139 4.210409 9.092728 1.472861 5.997893 5.524080 6.623446 7.921702 5.326445 7.408143 8.033345 8.264089 8.999702 3.815007 2.479070 5.274746 0.000000 5.076450 2.631147 6.258830 3.255147 2.160274 2.752372 4.130982 4.859632 1.106561 3.366021 6.439355 4.559066 6.833362 3.431170 3.925140 2.176975 4.436726 0.000000 5.851142 3.908723 6.228979 5.020543 2.152780 3.433285 4.608181 4.846282 1.106556 2.654042 7.009221 4.052172 7.144270 4.945101 5.634678 2.184455 6.133267 1.780245 0.000000 5.330052 4.591121 4.584105 6.664128 2.170542 3.428187 3.910976 3.423672 2.757604 1.095783 6.070225 2.167968 5.818650 5.693987 6.816475 3.650109 7.967267 3.660097 2.411428 0.000000 2.119134 4.543742 2.697954 7.166656 5.016472 3.978394 2.781519 3.003360 6.354268 5.099272 1.107207 4.261394 2.180218 4.969980 6.099091 6.624242 8.373609 6.708557 7.147994 6.114871 0.000000 2.066839 4.791634 3.431884 7.012373 5.754118 4.496574 3.310460 3.817670 7.046074 6.024004 1.101722 5.222031 2.193453 4.650712 5.740556 7.518021 8.183026 7.137570 7.884375 7.101326 1.809046 0.000000 2.697627 5.158708 2.120577 7.485365 5.226298 4.343063 3.040260 2.816101 6.660082 5.073573 2.178535 4.029768 1.107732 5.046950 6.479608 7.568714 8.861825 6.798811 7.216674 6.036615 3.099411 2.540464 0.000000 3.432846 6.123032 2.066436 8.694082 6.066931 5.244073 3.823683 3.309866 7.566555 5.722010 2.192611 4.478017 1.101989 6.277259 7.640312 8.237082 10.031302 7.900787 8.131334 6.638334 2.543928 2.578679 1.807961 0.000000 4.637726 5.335230 2.607944 7.920041 3.467689 3.926968 3.434205 2.158445 4.752994 2.192820 4.779161 1.093853 4.049426 6.212537 7.609667 5.595020 9.339359 5.501931 4.758294 2.523243 4.820543 5.839376 4.396802 4.612869 0.000000 2.296371 2.132575 5.017984 3.436674 4.134211 2.814905 2.910933 4.262349 4.817378 5.157984 3.615776 5.222985 4.535512 1.103924 2.188332 5.396682 4.654352 4.405888 5.777544 6.160865 4.267365 3.679558 4.344300 5.522092 6.240897 0.000000 3.457690 2.123915 5.536483 2.699441 3.559623 2.711231 3.356675 4.518928 3.906294 4.670718 4.873051 5.075235 5.400763 1.107427 2.177765 4.832103 4.095018 3.220568 4.701324 5.497121 5.558893 5.156357 5.031838 6.478822 6.090980 1.815646 0.000000 4.288611 2.656034 7.060505 2.173428 5.045971 4.021901 4.697812 6.110307 5.077266 6.366853 5.556122 6.825919 6.734294 2.162149 1.119399 5.057341 2.786758 4.518564 6.135256 7.212967 5.847249 5.589363 6.735472 7.675018 7.912213 2.495888 3.093140 0.000000 4.773054 3.377255 7.463102 2.112443 5.578791 4.590420 5.202021 6.564938 5.607940 6.860735 6.073278 7.290930 7.021716 2.147085 1.108982 5.998611 2.741399 4.803012 6.536471 7.691645 6.646046 5.994503 6.734857 7.998377 8.352579 2.498991 2.517551 1.791549 0.000000 5.824343 3.957097 6.420286 5.421013 2.827385 3.694592 4.763488 5.116251 2.203608 3.383708 6.820101 4.532222 7.309705 5.385091 5.853146 1.105229 6.326079 3.103113 2.548249 3.371638 6.581355 7.705159 7.725080 8.183609 5.260576 6.068676 5.666313 5.884022 6.937358 0.000000 6.546968 4.063786 7.615159 4.487640 3.515321 4.276838 5.608165 6.226624 2.203607 4.444033 7.769219 5.737330 8.347244 5.234692 5.327311 1.106132 5.148512 2.516875 2.523486 4.415335 7.696805 8.531648 8.587819 9.320750 6.561702 6.143501 5.413203 5.485393 6.355225 1.790022 0.000000 5.034097 2.689538 6.439442 3.833115 2.822645 3.059502 4.291962 5.118724 2.195819 3.958857 6.223346 4.982004 6.994974 4.024374 4.220567 1.104042 4.692692 2.529543 3.102606 4.347455 6.095061 6.928938 7.322575 7.944451 5.934134 4.766869 4.496610 4.162865 5.322532 1.787320 1.793764 0.000000 5.180118 2.437432 7.325602 1.028427 3.923689 3.606253 4.860542 6.056190 3.271723 5.335072 6.631961 6.255144 7.463676 2.621474 2.064223 3.356389 2.095850 2.462548 4.164050 5.886454 6.915692 7.018629 7.415660 8.523481 7.319017 3.657718 2.897020 2.538220 2.967518 4.415353 3.470584 2.857621 0.000000 7.041227 4.881203 9.594174 2.120006 6.759407 6.186281 7.176036 8.495951 6.186271 8.149502 8.424456 8.927013 9.371168 4.167442 2.782014 6.288347 1.106705 5.227496 6.966191 8.748382 8.866268 8.457107 9.128515 10.391034 9.999460 4.888296 4.333629 3.195205 2.582193 7.350578 6.190926 5.720764 2.992073 0.000000 6.767480 4.459880 9.345888 2.186562 6.391932 5.834979 6.875904 8.212906 5.772203 7.808110 8.104154 8.620640 9.211182 4.210087 2.791011 5.451667 1.118649 5.025976 6.656796 8.402739 8.328206 8.211123 9.182129 10.196742 9.706380 4.916956 4.733129 2.632637 3.131254 6.421738 5.341902 4.707110 2.594014 1.792922 0.000000 7.393619 4.787289 9.683952 2.117183 6.226224 5.995358 7.217553 8.433964 5.308627 7.609841 8.834518 8.606764 9.725829 4.585969 3.420564 5.199157 1.104470 4.402300 5.972104 8.030387 9.147067 9.073088 9.591303 10.781142 9.653315 5.528621 4.722981 3.782655 3.747391 6.266489 4.850520 4.788797 2.398490 1.782804 1.798960 0.000000 0.7028491 0.2930120 0.2177712 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8921 LenP2D= 28868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.51D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.842221273789 -785.907719886500 -0.065498612711 -786.088276268786 -0.180556382287 -786.108591313028 -0.020315044241 -786.125467698557 -0.016876385529 -786.126471575039 -0.001003876482 -786.126513191151 -0.000041616112 -786.126521418185 -0.000008227035 -786.126556841347 -0.000035423162 -786.126556475076 0.000000366271 -786.126557191241 -0.000000716165 -786.126557289621 -0.000000098380 -786.126557305237 -0.000000015617 -786.126557305749 -0.000000000511 -786.126557305789 -0.000000000040 -786.126557305796 -0.000000000007 -786.126557306 16 7.830222666887e+02 -4.343163002891e+03 1.519888447278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.37352277e-03 6.93270682e-01 3.42575003e-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 33 34 35 36 8 8 8 7 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 -0.002132610 0.009359468 -0.001769508 -0.007592785 0.001561656 0.000455814 0.015414551 0.002940853 0.001181974 -0.007247713 -0.006635999 0.011605080 -0.002715528 0.002478927 -0.002758178 0.012471489 -0.018609909 -0.006181396 -0.000249123 -0.010262321 -0.003396945 -0.001888557 -0.011004662 0.000867216 -0.012094013 0.000373535 -0.009603276 0.004940623 -0.007217494 -0.001723717 -0.003458926 0.011870760 0.001056178 0.000511487 -0.003521703 0.000221065 0.011177410 0.005893299 -0.001448708 -0.013987700 -0.002763386 0.007197720 -0.003335658 0.017236273 -0.004693980 -0.001865270 -0.003271002 0.005512924 0.003698922 0.011587290 -0.008773164 0.005092070 -0.002283417 0.001813463 0.002076649 -0.000867304 0.001366194 -0.000108870 -0.003579550 -0.001081446 0.004950726 0.001745323 0.001173454 0.008060657 0.002189873 0.001825827 -0.002878998 0.005721267 0.000885339 -0.004888672 0.006896946 -0.000469796 0.004743126 0.000723209 -0.000872756 -0.003010069 0.002864765 -0.000144725 -0.007214451 0.001992619 0.004997122 0.001684721 -0.000519543 0.000044382 -0.000184545 -0.001314908 -0.003361968 0.005783840 -0.002837230 0.000073038 -0.005274802 -0.005462282 0.000441188 -0.000873262 0.003751411 0.003552945 0.003109689 -0.000753526 -0.002873860 0.000078703 0.001156304 0.001948026 -0.001075623 -0.008859422 0.004089795 -0.001717489 -0.000580119 -0.001155324 0.018609909 0.005773500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.144280853576 -786.144291541607 -0.000010688031 -786.144291524817 0.000000016790 -786.144291604001 -0.000000079184 -786.144291607467 -0.000000003465 -786.144291610394 -0.000000002927 -786.144291610395 -0.000000000001 -786.144291610410 -0.000000000015 -786.144291610 8 7.823052715864e+02 -4.330190655929e+03 1.513870488124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 939524096 MDV= 703135471 LenX= 703135471 LenY= 703091766 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799678 -18.795337 -18.773020 -13.969201 -9.969160 -9.967524 -9.961246 -9.960762 -9.954130 -9.936685 -9.915040 -9.903910 -9.903544 -9.898640 -9.897706 -9.890376 -9.874044 -0.990385 -0.957907 -0.942746 -0.810081 -0.776130 -0.721164 -0.692016 -0.681845 -0.656354 -0.637539 -0.605487 -0.586891 -0.559505 -0.543472 -0.528414 -0.511520 -0.483058 -0.467116 -0.463284 -0.437142 -0.426051 -0.414790 -0.404812 -0.401508 -0.393796 -0.387914 -0.378662 -0.372929 -0.365678 -0.354437 -0.348706 -0.334342 -0.330863 -0.329171 -0.322471 -0.317531 -0.315146 -0.297793 -0.289561 -0.286593 -0.284216 -0.265648 -0.254507 -0.230086 -0.186778 -0.182290 -0.157586 -0.027179 -0.019522 0.010557 0.050287 0.072656 0.080968 0.081955 0.096154 0.103694 0.106164 0.110204 0.118896 0.122214 0.131075 0.139401 0.143657 0.146995 0.152968 0.158393 0.166864 0.169594 0.172117 0.177142 0.180181 0.189028 0.190557 0.194021 0.202627 0.206062 0.208435 0.211178 0.215945 0.217910 0.230914 0.242120 0.248242 0.252312 0.261185 0.271325 0.275394 0.280826 0.286763 0.297908 0.302539 0.305817 0.311147 0.313998 0.319753 0.333127 0.342299 0.348626 0.361620 0.367856 0.369199 0.375944 0.382450 0.392996 0.399649 0.409215 0.410713 0.420491 0.425289 0.432316 0.442739 0.454214 0.464520 0.483339 0.497616 0.504994 0.525551 0.533748 0.548404 0.564493 0.579321 0.602724 0.619376 0.643909 0.653930 0.665191 0.688716 0.748197 0.755389 0.774234 0.819073 0.820820 0.829658 0.848446 0.857677 0.886310 0.891913 0.898210 0.914584 0.929619 0.938881 0.954476 0.979293 1.002102 1.008061 1.013538 1.041883 1.045742 1.058784 1.071706 1.082492 1.091095 1.100686 1.114517 1.122088 1.126874 1.131587 1.147939 1.152520 1.172564 1.189261 1.190605 1.223564 1.234255 1.250396 1.268093 1.276439 1.348981 1.375205 1.432353 1.508623 1.755102 1.782718 1.819147 22.295387 22.470680 22.513135 22.558918 22.572115 22.586933 22.593422 22.604567 22.636331 22.663730 22.687269 22.707816 22.799922 31.512974 41.548141 41.556735 41.588780 29.116502 29.116476 29.116882 22.049638 15.958161 15.958065 15.954486 15.955132 15.954908 15.958291 15.958286 15.954620 15.958808 15.954214 15.955109 15.957551 15.957608 2.358278 2.613089 2.579677 1.770055 1.593176 1.577666 1.629714 1.574073 1.724375 1.733880 1.657828 1.555610 1.551382 1.483228 1.512017 1.448154 1.686082 1.347947 1.450405 1.316497 1.309442 1.256988 1.331964 1.238889 1.505934 1.349892 1.175531 1.177382 1.143438 1.283546 1.347038 1.566897 1.520088 1.802418 1.239760 1.431345 1.380548 1.465939 1.704091 1.607048 1.233841 1.733985 2.009783 2.086447 1.804799 1.814715 1.633016 1.617062 1.718013 2.217931 1.784350 1.719906 1.613360 1.587105 1.291897 1.190974 1.495489 1.372506 1.282747 1.482819 1.357083 1.384201 1.191849 1.444693 1.404136 1.303149 1.459937 1.181347 1.245414 1.366742 1.129474 1.347660 1.386775 1.411336 1.372002 2.074181 1.742580 1.308802 1.699592 1.467242 1.469547 1.270611 1.226308 1.273226 1.497719 1.215830 1.302548 1.517296 1.420766 1.602383 1.904894 1.444006 1.497387 1.744186 1.526578 1.424535 1.795708 1.830765 2.407165 2.069304 2.123203 2.048511 1.967078 2.257926 1.807212 1.918081 2.041503 1.981087 2.197635 2.169389 2.156215 1.766644 2.051219 2.129835 2.198009 1.824061 1.778106 1.879078 2.104289 2.064649 2.131749 2.281772 3.141033 2.115499 2.270687 2.216336 2.313188 2.415276 2.222061 2.496560 2.648860 2.672354 2.504119 2.881757 2.908186 2.756014 2.758959 2.818818 2.939839 3.037163 2.870870 2.900020 3.016944 3.055885 2.832137 2.862962 2.663818 2.672854 2.656228 2.813047 2.610130 2.644376 2.573181 2.782183 2.756284 2.660548 2.734759 2.864254 2.829634 2.807710 2.900217 2.917875 2.773098 2.775244 2.737186 2.966411 2.875740 2.942319 2.809080 2.883046 3.570472 5.403213 5.472158 5.455165 57.406772 57.409654 57.401481 57.391628 57.397754 57.398838 57.410154 57.404174 57.383867 57.396963 57.384192 57.398139 57.385287 80.072730 105.842606 105.841036 105.840483 7.823052715864D+02 PT5211.600S Fri Nov 3 20:54:11 2017 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 O O O N 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 -0.291623 -0.267993 -0.247888 -0.296703 0.394841 0.044103 0.097157 0.237365 -0.527213 -0.380667 -0.319888 -0.418553 -0.316691 -0.259925 -0.394140 -0.697692 -0.639334 0.234030 0.203402 0.240428 0.229979 0.226400 0.228964 0.226689 0.251658 0.212116 0.247378 0.205606 0.201089 0.220903 0.215030 0.228991 0.261809 0.223568 0.200304 0.226503 0.00000 -9.96752 -9.96125 -9.96076 -9.95413 -9.93669 -9.91504 -9.90391 -9.90354 -9.89864 -9.89771 -9.89038 -9.87404 -0.99039 -0.95791 -0.94275 -0.81008 -0.77613 -0.72116 -0.69202 -0.68185 -0.65635 -0.63754 -0.60549 -0.58689 -0.55951 -0.54347 -0.52841 -0.51152 -0.48306 -0.46712 -0.46328 -0.43714 -0.42605 -0.41479 -0.40481 -0.40151 -0.39380 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13236 0.85932 0.94579 0.91738 1.11404 1.04576 1.25792 0.33230 0.25617 0.41975 1.13231 0.85942 0.93709 0.92191 1.05225 1.14980 1.22954 0.27371 0.31965 0.43428 1.13237 0.85931 0.94849 0.91092 1.11989 0.97393 1.32276 0.34613 0.17300 0.47220 1.15934 0.83106 0.83322 0.74406 0.90202 0.92215 1.22287 0.06969 0.13617 0.49000 1.17437 0.81391 0.75296 0.41553 0.91156 0.88347 0.79471 -0.14961 -0.16471 0.16054 1.17437 0.81381 0.75943 0.38275 0.77919 0.92841 0.84320 0.06173 0.02249 0.17407 1.17432 0.81391 0.76005 0.30396 0.93642 0.77830 0.85746 0.03701 0.00713 0.20215 1.17437 0.81396 0.76541 0.30277 0.81114 0.88457 0.86359 0.04524 -0.05700 0.17868 1.17426 0.81420 0.72076 0.68914 0.89752 0.89398 0.88097 0.16286 0.15995 0.12842 1.17437 0.81406 0.74910 0.54985 0.90308 0.91716 0.79740 0.04800 0.20581 0.25287 1.17439 0.81416 0.74787 0.61074 0.76207 0.92006 0.91176 0.07521 0.17986 0.11854 1.17432 0.81409 0.74598 0.56066 0.94095 0.88682 0.80810 0.14419 0.08620 0.23344 1.17439 0.81418 0.74743 0.60970 0.93956 0.71997 0.93687 0.15898 0.07080 0.14133 1.17444 0.81407 0.74796 0.62981 0.87558 0.78999 0.91125 0.06055 0.11262 0.15324 1.17433 0.81423 0.73353 0.61820 0.86424 0.84843 0.92116 0.06608 0.11313 0.20937 1.17427 0.81436 0.72618 0.68448 0.91377 0.91535 0.86843 0.22680 0.22271 0.14844 1.17429 0.81444 0.73372 0.67956 0.80785 0.94542 0.92066 0.09445 0.23941 0.21428 0.51200 0.26850 0.51501 0.27982 0.51600 0.24632 0.51054 0.25630 0.51290 0.26177 0.51096 0.26232 0.51263 0.25969 0.51144 0.24078 0.51140 0.25437 0.51263 0.27760 0.50955 0.29579 0.51279 0.28405 0.51080 0.27050 0.51172 0.27882 0.50966 0.24715 0.50178 0.21262 0.51317 0.26673 0.51055 0.29931 0.51302 0.26559 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 O O O N 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 -0.280790 -0.309960 -0.258991 -0.310581 0.407265 0.060547 0.129287 0.217280 -0.522044 -0.411703 -0.314661 -0.394745 -0.313211 -0.269515 -0.362695 -0.694802 -0.624075 0.219494 0.205164 0.237675 0.233163 0.225332 0.226728 0.227679 0.247779 0.234230 0.209766 0.194662 0.203158 0.218698 0.209452 0.243191 0.285597 0.220105 0.190135 0.221387 0.00000 2.19544264e-01 9.29132178e-01 2.79925546e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5580 2.3616 0.7115 2.5288 -98.7959 -86.6249 -104.6716 6.6151 -0.7168 3.4555 -2.0984 10.0726 -7.9741 6.6151 -0.7168 3.4555 16.6129 34.7523 17.8908 40.4261 25.5507 23.9720 24.4368 9.1375 1.0434 11.5469 -4344.0956 -1837.6778 -348.8841 -191.2704 48.6596 -166.6538 -70.5039 95.8542 -114.3273 -913.2203 -819.6272 -374.7973 -6.9010 42.7739 -76.5781 0 -786.1442916 5.543E-9 5.364E-6 -1.5601259,7.488697,-5.9285711,4.9181821,-0.5329326,2.5690668 C01 [X(C13H19N1O3)] 0.2195443 0.9291322 0.2799255 @ -0.000009598 0.000011128 -0.000000470 -0.000008333 0.000000273 0.000004175 -0.000002335 -0.000006097 -0.000006605 0.000007033 -0.000002540 -0.000016172 -0.000001407 -0.000003448 -0.000004449 0.000003700 -0.000000221 -0.000005772 0.000001178 -0.000016091 -0.000003275 0.000005775 0.000005947 0.000002550 -0.000010226 0.000001583 0.000001197 -0.000001204 0.000007120 -0.000002418 0.000001181 -0.000007719 0.000006618 -0.000001561 -0.000000431 -0.000003096 -0.000000310 -0.000002105 0.000001341 0.000003908 -0.000004101 0.000011797 0.000016173 0.000010237 0.000000153 -0.000002555 0.000002206 -0.000006664 -0.000017298 0.000007377 0.000016306 -0.000000312 0.000005601 -0.000003548 0.000000928 0.000000160 -0.000003049 -0.000002522 0.000000186 -0.000005848 0.000001742 -0.000003601 0.000000907 0.000004661 -0.000002454 0.000004439 0.000002666 -0.000000053 0.000003194 0.000001782 -0.000001743 0.000002576 -0.000000870 -0.000001379 -0.000004344 0.000004500 0.000003547 0.000001131 0.000000687 0.000002660 0.000001763 0.000001023 -0.000001359 0.000003398 -0.000002389 -0.000006468 0.000003880 -0.000001057 -0.000002668 -0.000004209 -0.000001588 -0.000000697 -0.000005287 -0.000000248 -0.000000407 -0.000001697 0.000002768 -0.000000381 0.000005612 0.000002860 0.000002490 0.000003520 -0.000000217 0.000000888 0.000001144 0.000001465 0.000002562 0.000001203 218.1439999999999 AuxInfo=1/0/N:16,17,9,10,12,15,14,13,11,5,8,6,7,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:36OOONC3C3C3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s3s7;s5;s5;s1;s8s10;s3s11;s2;s4s14;s9;s4;s9;s9;s10;s11;s11;s13;s13;s12;s14;s14;s15;s15;s16;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000201546 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:16,17,9,10,12,15,14,13,11,5,8,6,7,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:36OOONC3C3C3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s3s7;s5;s5;s1;s8s10;s3s11;s2;s4s14;s9;s4;s9;s9;s10;s11;s11;s13;s13;s12;s14;s14;s15;s15;s16;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32334.inp" -scrdir="/scratch/" chk=000201546-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000201546 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 16 16 16 14 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 15.9949146 15.9949146 15.9949146 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 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 2 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 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| 0.000155 0.000034 0.027683 0.007291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.842062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1247.8706244957 208 484 208 64 64 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 36 36 36 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 0 218.1439999999999 AuxInfo=1/0/N:16,17,9,10,12,15,14,13,11,5,8,6,7,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:36OOONC3C3C3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s3s7;s5;s5;s1;s8s10;s3s11;s2;s4s14;s9;s4;s9;s9;s10;s11;s11;s13;s13;s12;s14;s14;s15;s15;s16;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.831586 0.000000 2.926690 4.953104 0.000000 5.322360 2.859905 7.679564 0.000000 3.749742 2.425204 4.266228 4.645131 0.000000 2.440312 1.409869 3.771697 4.121207 1.421134 0.000000 1.420262 2.468978 2.485306 5.224104 2.468559 1.421085 0.000000 2.483131 3.757262 1.418132 6.497387 2.848837 2.457707 1.420571 0.000000 4.992380 2.852391 5.786516 4.153727 1.520477 2.553731 3.862147 4.369247 0.000000 4.234372 3.713352 3.711990 6.042744 1.417869 2.436648 2.815195 2.433376 2.561472 0.000000 1.478862 4.263216 2.461548 6.772795 4.858875 3.712606 2.413351 2.770010 6.224783 5.007420 0.000000 3.762089 4.241463 2.417788 6.846100 2.470028 2.833310 2.451754 1.408183 3.864840 1.409232 4.162164 0.000000 2.462420 5.078923 1.476478 7.638908 5.067049 4.195934 2.782205 2.419278 6.550747 4.843662 1.531012 3.708575 0.000000 2.968241 1.493272 5.447417 2.469141 3.588238 2.481571 3.103335 4.449524 3.983971 4.789890 4.413549 5.147866 5.229970 0.000000 4.265434 2.411480 6.903486 1.474093 4.670617 3.732461 4.512117 5.890324 4.650541 6.004449 5.648125 6.525636 6.632030 1.525765 0.000000 5.546249 3.267253 6.538331 4.371528 2.559157 3.294832 4.568657 5.163538 1.552236 3.513603 6.717350 4.732548 7.280066 4.590109 4.931224 0.000000 6.623139 4.210409 9.092728 1.472861 5.997893 5.524080 6.623446 7.921702 5.326444 7.408143 8.033345 8.264088 8.999703 3.815007 2.479070 5.274746 0.000000 5.076451 2.631148 6.258830 3.255148 2.160275 2.752372 4.130983 4.859632 1.106561 3.366020 6.439355 4.559066 6.833362 3.431171 3.925141 2.176974 4.436726 0.000000 5.851142 3.908722 6.228979 5.020543 2.152780 3.433285 4.608181 4.846282 1.106557 2.654041 7.009220 4.052172 7.144269 4.945101 5.634678 2.184455 6.133267 1.780245 0.000000 5.330052 4.591121 4.584105 6.664128 2.170541 3.428187 3.910976 3.423672 2.757604 1.095782 6.070224 2.167968 5.818650 5.693987 6.816475 3.650109 7.967266 3.660096 2.411427 0.000000 2.119134 4.543742 2.697954 7.166656 5.016471 3.978394 2.781518 3.003360 6.354267 5.099273 1.107207 4.261393 2.180217 4.969980 6.099091 6.624242 8.373609 6.708558 7.147994 6.114871 0.000000 2.066840 4.791634 3.431884 7.012373 5.754118 4.496574 3.310460 3.817670 7.046074 6.024005 1.101723 5.222031 2.193454 4.650712 5.740556 7.518021 8.183026 7.137570 7.884375 7.101327 1.809047 0.000000 2.697627 5.158708 2.120577 7.485364 5.226298 4.343063 3.040259 2.816101 6.660081 5.073573 2.178535 4.029767 1.107733 5.046949 6.479607 7.568714 8.861825 6.798811 7.216674 6.036615 3.099411 2.540464 0.000000 3.432846 6.123032 2.066436 8.694082 6.066930 5.244073 3.823683 3.309866 7.566555 5.722010 2.192611 4.478017 1.101988 6.277259 7.640312 8.237083 10.031302 7.900787 8.131333 6.638334 2.543928 2.578680 1.807961 0.000000 4.637726 5.335230 2.607944 7.920041 3.467688 3.926968 3.434206 2.158445 4.752993 2.192819 4.779161 1.093854 4.049426 6.212537 7.609667 5.595020 9.339358 5.501930 4.758293 2.523243 4.820543 5.839377 4.396802 4.612869 0.000000 2.296371 2.132576 5.017984 3.436674 4.134212 2.814906 2.910933 4.262349 4.817378 5.157985 3.615776 5.222985 4.535513 1.103924 2.188331 5.396683 4.654352 4.405889 5.777544 6.160865 4.267366 3.679558 4.344300 5.522093 6.240897 0.000000 3.457689 2.123915 5.536483 2.699441 3.559622 2.711230 3.356674 4.518927 3.906293 4.670718 4.873050 5.075234 5.400763 1.107426 2.177765 4.832103 4.095018 3.220568 4.701324 5.497121 5.558892 5.156357 5.031837 6.478822 6.090980 1.815645 0.000000 4.288611 2.656034 7.060505 2.173428 5.045972 4.021901 4.697812 6.110306 5.077266 6.366854 5.556122 6.825918 6.734294 2.162149 1.119399 5.057342 2.786758 4.518565 6.135256 7.212967 5.847249 5.589363 6.735471 7.675018 7.912213 2.495888 3.093139 0.000000 4.773055 3.377255 7.463102 2.112443 5.578792 4.590421 5.202022 6.564938 5.607940 6.860736 6.073278 7.290930 7.021717 2.147086 1.108981 5.998611 2.741399 4.803013 6.536471 7.691646 6.646046 5.994503 6.734857 7.998377 8.352579 2.498991 2.517552 1.791549 0.000000 5.824343 3.957096 6.420287 5.421013 2.827386 3.694592 4.763489 5.116252 2.203608 3.383709 6.820101 4.532222 7.309706 5.385091 5.853146 1.105230 6.326078 3.103113 2.548249 3.371638 6.581355 7.705159 7.725080 8.183609 5.260577 6.068677 5.666312 5.884023 6.937358 0.000000 6.546968 4.063785 7.615159 4.487639 3.515322 4.276838 5.608166 6.226624 2.203607 4.444034 7.769219 5.737330 8.347244 5.234692 5.327311 1.106132 5.148511 2.516875 2.523486 4.415335 7.696806 8.531648 8.587819 9.320750 6.561702 6.143501 5.413203 5.485392 6.355225 1.790022 0.000000 5.034097 2.689538 6.439442 3.833116 2.822646 3.059502 4.291962 5.118724 2.195818 3.958857 6.223346 4.982003 6.994974 4.024374 4.220567 1.104042 4.692692 2.529543 3.102605 4.347455 6.095062 6.928938 7.322575 7.944451 5.934134 4.766869 4.496610 4.162865 5.322532 1.787319 1.793763 0.000000 5.180119 2.437432 7.325603 1.028427 3.923690 3.606254 4.860543 6.056191 3.271723 5.335073 6.631962 6.255144 7.463677 2.621474 2.064224 3.356388 2.095849 2.462548 4.164050 5.886454 6.915693 7.018630 7.415660 8.523482 7.319017 3.657718 2.897021 2.538221 2.967518 4.415353 3.470583 2.857621 0.000000 7.041227 4.881203 9.594175 2.120006 6.759408 6.186282 7.176037 8.495951 6.186271 8.149502 8.424457 8.927013 9.371169 4.167443 2.782015 6.288347 1.106705 5.227497 6.966191 8.748382 8.866268 8.457108 9.128515 10.391034 9.999460 4.888296 4.333630 3.195206 2.582193 7.350578 6.190926 5.720764 2.992073 0.000000 6.767480 4.459880 9.345888 2.186562 6.391933 5.834979 6.875904 8.212906 5.772203 7.808110 8.104154 8.620640 9.211182 4.210087 2.791011 5.451667 1.118649 5.025976 6.656796 8.402739 8.328207 8.211123 9.182128 10.196742 9.706380 4.916956 4.733129 2.632637 3.131254 6.421739 5.341902 4.707111 2.594014 1.792921 0.000000 7.393619 4.787289 9.683952 2.117183 6.226224 5.995358 7.217553 8.433963 5.308627 7.609841 8.834518 8.606764 9.725830 4.585970 3.420564 5.199157 1.104469 4.402301 5.972104 8.030387 9.147067 9.073088 9.591302 10.781142 9.653315 5.528621 4.722982 3.782655 3.747390 6.266489 4.850519 4.788797 2.398489 1.782803 1.798960 0.000000 C13H19NO3 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 0 218.1439999999999 AuxInfo=1/0/N:16,17,9,10,12,15,14,13,11,5,8,6,7,4,3,2,1/CRV:4.3,5.3,10.3,11.3,12.3,13.3/rA:36OOONC3C3C3C3CC3CC3CCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s1s6;s3s7;s5;s5;s1;s8s10;s3s11;s2;s4s14;s9;s4;s9;s9;s10;s11;s11;s13;s13;s12;s14;s14;s15;s15;s16;s16;s16;s4;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7028491 0.2930120 0.2177712 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= 9870 NPrTT= 49869 LenC2= 8921 LenP2D= 28868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.51D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -785.875960766520 -785.935264861189 -0.059304094669 -786.107067944727 -0.171803083538 -786.127076218986 -0.020008274259 -786.143193113826 -0.016116894841 -786.144335276940 -0.001142163113 -786.144391646811 -0.000056369872 -786.144401437557 -0.000009790745 -786.144331442091 0.000069995466 -786.144331336500 0.000000105591 -786.144331757069 -0.000000420569 -786.144331901181 -0.000000144112 -786.144331917188 -0.000000016007 -786.144331917690 -0.000000000502 -786.144331917792 -0.000000000101 -786.144331917787 0.000000000005 -786.144331918 16 7.823049639293e+02 -4.330189977233e+03 1.513870056890e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 939524096 MDV= 703135123 LenX= 703135123 LenY= 703091418 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812848. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.22D-15 1.00D-09 XBig12= 2.99D+02 9.85D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.22D-15 1.00D-09 XBig12= 1.29D+02 2.83D+00. 108 vectors produced by pass 2 Test12= 9.22D-15 1.00D-09 XBig12= 3.67D-01 4.64D-02. 108 vectors produced by pass 3 Test12= 9.22D-15 1.00D-09 XBig12= 1.30D-04 9.24D-04. 61 vectors produced by pass 4 Test12= 9.22D-15 1.00D-09 XBig12= 1.47D-08 1.67D-05. 4 vectors produced by pass 5 Test12= 9.22D-15 1.00D-09 XBig12= 2.11D-12 1.23D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.00D-09 XBig12= 8.59D-16 4.31D-09. InvSVY: IOpt=1 It= 1 EMax= 9.17D-15 Solved reduced A of dimension 499 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.647 9.829 178.014 3.732 -6.902 101.548 326.776 7.637 317.672 7.880 -22.250 165.224 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2398.400S Fri Nov 3 21:04:21 2017 -18.79969 -18.79534 -18.77305 -13.96919 -9.96916 -9.96753 -9.96125 -9.96077 -9.95415 -9.93669 -9.91504 -9.90392 -9.90354 -9.89865 -9.89771 -9.89038 -9.87405 -0.99039 -0.95791 -0.94276 -0.81008 -0.77613 -0.72117 -0.69202 -0.68185 -0.65636 -0.63754 -0.60549 -0.58689 -0.55951 -0.54347 -0.52842 -0.51152 -0.48306 -0.46712 -0.46329 -0.43714 -0.42605 -0.41479 -0.40481 -0.40151 -0.39380 -0.38792 -0.37867 -0.37293 -0.36568 -0.35444 -0.34871 -0.33434 -0.33087 -0.32918 -0.32247 -0.31753 -0.31515 -0.29780 -0.28956 -0.28660 -0.28422 -0.26566 -0.25451 -0.23010 -0.18679 -0.18229 -0.15758 -0.02719 -0.01953 0.01055 0.05027 0.07265 0.08096 0.08195 0.09615 0.10368 0.10616 0.11020 0.11888 0.12221 0.13107 0.13939 0.14365 0.14699 0.15296 0.15839 0.16687 0.16960 0.17211 0.17714 0.18018 0.18902 0.19055 0.19401 0.20263 0.20606 0.20843 0.21117 0.21594 0.21789 0.23089 0.24211 0.24823 0.25231 0.26114 0.27131 0.27537 0.28081 0.28674 0.29789 0.30254 0.30581 0.31113 0.31398 0.31970 0.33311 0.34231 0.34863 0.36161 0.36787 0.36919 0.37593 0.38244 0.39298 0.39962 0.40917 0.41068 0.42045 0.42527 0.43232 0.44268 0.45420 0.46450 0.48331 0.49759 0.50497 0.52559 0.53374 0.54838 0.56446 0.57930 0.60276 0.61938 0.64386 0.65390 0.66518 0.68870 0.74819 0.75540 0.77424 0.81906 0.82082 0.82964 0.84845 0.85767 0.88631 0.89188 0.89820 0.91457 0.92961 0.93887 0.95446 0.97930 1.00210 1.00804 1.01351 1.04188 1.04574 1.05878 1.07167 1.08248 1.09108 1.10068 1.11450 1.12208 1.12687 1.13158 1.14793 1.15248 1.17255 1.18926 1.19059 1.22355 1.23425 1.25039 1.26806 1.27644 1.34898 1.37519 1.43235 1.50862 1.75511 1.78270 1.81913 22.29538 22.47068 22.51313 22.55891 22.57212 22.58693 22.59341 22.60456 22.63633 22.66372 22.68726 22.70780 22.79991 31.51298 41.54813 41.55673 41.58875 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 O O O N 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 -0.280723 -0.309888 -0.258973 -0.310607 0.407577 0.060119 0.129167 0.217233 -0.522135 -0.411533 -0.314758 -0.394672 -0.313137 -0.269526 -0.362596 -0.694757 -0.624065 0.219523 0.205162 0.237623 0.233167 0.225349 0.226728 0.227667 0.247756 0.234189 0.209806 0.194640 0.203143 0.218683 0.209447 0.243194 0.285583 0.220096 0.190131 0.221385 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 O O O N C C C C C C C C C C C C C -0.280723 -0.309888 -0.258973 -0.025024 0.407577 0.060119 0.129167 0.217233 -0.097449 -0.173910 0.143757 -0.146916 0.141259 0.174470 0.035186 -0.023433 0.007548 0.00000 -3.92377241e-01 -9.02605624e-01 1.45479011e-01 2.01647304e+02 9.82891592e+00 1.78014149e+02 3.73182803e+00 -6.90192882e+00 1.01547784e+02 -11.6726 -5.3117 -3.0216 -0.0002 0.0005 0.0008 26.2621 43.0685 58.4218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9674 43.0565 58.3932 68.4109 76.1869 95.9087 120.2989 130.4665 159.5455 198.0421 213.2720 228.2113 259.6832 275.1065 279.7012 312.2683 320.2736 336.5272 374.0825 436.8529 455.2268 476.1514 500.0782 527.8763 564.2312 595.8771 626.7935 650.0924 694.4424 713.0660 752.9439 783.1318 810.1054 817.0708 845.7955 869.8608 876.7893 918.6001 933.5043 959.5285 982.5168 993.6577 1032.2637 1036.1586 1056.6472 1065.6719 1078.3375 1084.7194 1087.1502 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