Gaussian 09 GINC-KIMIK2125 CBGUSER 000022619 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.17389999999995 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,17,15,16,13,14,4,3,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3/rA:43NNCCCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s7;s8;s6;s6;s13;s14;s15s16;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32073.inp" -scrdir="/scratch/" chk=000022619.chk nprocshared=8 mem=31GB #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 000022619 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 14 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 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 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 3 5 6 4 7 8 4 18 19 20 21 9 10 22 13 14 11 23 24 12 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 39 16 40 17 41 17 42 43 1.4434 1.464 1.4019 1.4625 1.4624 1.4625 1.5233 1.0976 1.0936 1.097 1.0946 1.5261 1.5254 1.0971 1.3992 1.3993 1.5192 1.0948 1.0974 1.5193 1.0926 1.0971 1.0957 1.0949 1.0954 1.0951 1.096 1.0949 1.0946 1.0954 1.0961 1.0943 1.0955 1.096 1.3949 1.0871 1.3949 1.0868 1.3948 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 3 3 5 4 4 7 1 1 1 4 4 18 2 2 2 3 3 20 1 1 1 9 9 10 1 1 13 2 2 2 11 11 23 2 2 2 12 12 25 5 5 5 27 27 28 5 5 5 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 6 7 8 8 4 18 19 18 19 19 3 20 21 20 21 21 9 10 22 10 22 22 13 14 14 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 39 16 40 40 17 41 41 17 42 42 16 43 43 118.5726 121.4374 119.987 110.4539 110.4522 110.4653 109.6336 110.5982 106.8381 110.448 112.9231 106.3072 110.3813 110.664 111.0567 110.8426 106.4737 107.3054 110.2835 109.4455 109.9035 111.0492 108.1275 107.9888 120.3213 120.2905 119.3882 111.1835 110.5941 111.9927 105.654 109.5853 107.5762 111.177 111.5322 112.1611 103.8968 109.9337 107.7768 110.0748 112.6131 111.0804 106.9836 107.5994 108.279 111.5142 109.9208 112.6641 107.404 108.3212 106.7704 112.5501 111.889 109.4433 109.1431 106.3314 107.1973 112.4734 111.7936 109.5993 108.9859 106.4422 107.2786 120.3066 120.5934 119.098 120.2961 120.8725 118.8312 120.0007 120.0051 119.9941 120.0071 120.0015 119.9914 120.0013 120.0024 119.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 5 5 5 6 6 6 3 3 3 6 6 6 3 3 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 18 18 18 19 19 19 1 1 1 10 10 10 22 22 22 1 1 1 9 9 9 22 22 22 1 1 14 14 1 1 13 13 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 6 6 39 39 6 6 40 40 13 13 41 41 14 14 42 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 4 18 19 4 18 19 9 10 22 9 10 22 13 14 13 14 3 20 21 3 20 21 11 23 24 11 23 24 12 25 26 12 25 26 2 20 21 2 20 21 2 20 21 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 39 15 39 16 40 16 40 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 43 -90.6928 31.3351 146.6216 88.68 -149.292 -34.0055 -119.7552 117.7951 -0.6387 60.8626 -61.5871 179.979 89.9975 -89.9805 -90.6384 89.3836 -178.3638 58.5581 -60.5113 59.1317 -63.9464 176.9842 57.499 174.5485 -65.4735 179.9958 -62.9547 57.0232 -177.5028 -62.0512 58.953 59.9994 175.451 -63.5448 178.8351 -58.1909 58.2006 56.7174 179.6914 -63.9171 -62.1667 60.8073 177.1988 173.0717 -67.6461 54.0016 -65.4262 53.856 175.5037 52.8802 172.1624 -66.1899 -53.2996 -172.3009 68.7577 -175.291 65.7077 -53.2336 66.3188 -52.6825 -171.6238 -179.9708 -0.4919 0.0074 179.4863 179.9721 0.1161 -0.0061 -179.8621 -75.8958 47.4367 166.1046 164.08 -72.5876 46.0803 48.4494 171.7819 -69.5502 -74.7268 48.2689 167.0802 165.1856 -71.8188 46.9925 50.08 173.0757 -68.1131 -0.0058 179.8732 -179.4924 0.3866 0.0031 -179.9542 179.862 -0.0953 0.0027 179.9557 -179.8763 0.0767 -0.0014 -179.9544 179.9559 0.0029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 258 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 43 43 43 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= 59088 LenC2= 10930 LenP2D= 34952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.22D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00215 0.00316 0.00368 0.00493 0.00512 0.00547 0.00666 0.00783 0.00866 0.00925 0.01979 0.02082 0.02118 0.02150 0.02159 0.02164 0.02175 0.02187 0.02423 0.02961 0.03345 0.04286 0.04418 0.04502 0.04731 0.04919 0.05348 0.05422 0.05459 0.05511 0.05560 0.05605 0.05659 0.05679 0.05681 0.05735 0.05736 0.05798 0.05857 0.06858 0.09085 0.09501 0.09631 0.09760 0.12914 0.12962 0.13053 0.13408 0.15084 0.15165 0.15535 0.15796 0.15915 0.15971 0.16002 0.16010 0.16020 0.16029 0.16029 0.16073 0.16167 0.16270 0.16351 0.16454 0.16825 0.18711 0.19074 0.20655 0.20798 0.21580 0.22111 0.22760 0.23956 0.24297 0.25130 0.26298 0.27723 0.29014 0.29851 0.30352 0.30719 0.31429 0.31802 0.32998 0.33625 0.33987 0.34009 0.34033 0.34100 0.34125 0.34135 0.34165 0.34187 0.34201 0.34224 0.34239 0.34280 0.34357 0.34403 0.34427 0.34463 0.34703 0.34820 0.34989 0.35171 0.35272 0.35283 0.35478 0.36095 0.36824 0.38207 0.39136 0.41369 0.41958 0.42039 0.43106 0.44953 0.46257 0.46703 0.47490 0.52986 0.95371 RFO step: Lambda=-3.78008555D-07. 1 2 3 0.00235378 0.00000206 0.00000000 0.00000093 0.00000043 0.00000043 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 R41 R42 R43 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 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.79106 2.82180 2.66142 2.80428 2.81112 2.81439 2.93485 2.09025 2.08869 2.11051 2.08969 2.93559 2.92911 2.09385 2.71053 2.70705 2.91151 2.08848 2.11610 2.91112 2.09089 2.11669 2.09039 2.08336 2.08795 2.08749 2.08955 2.08195 2.08922 2.08610 2.09028 2.08815 2.08594 2.09020 2.66257 2.06704 2.66256 2.06156 2.67096 2.07266 2.67134 2.07263 2.06873 2.01008 2.09916 2.17391 1.97941 1.96092 1.97368 1.98610 1.90681 1.91451 1.87783 1.92323 1.85001 1.94417 1.95817 1.90090 1.91390 1.88727 1.85597 1.98053 1.98734 1.81478 1.97438 1.84584 1.84100 2.10625 2.14109 2.03578 1.96842 1.88137 1.94472 1.89149 1.91675 1.85653 1.97585 1.88002 1.94165 1.89016 1.91731 1.85364 1.91909 1.96679 1.92420 1.88262 1.88924 1.87965 1.92443 1.91024 1.97338 1.89239 1.87886 1.88240 1.95300 1.92030 1.92921 1.88395 1.87669 1.89904 1.95489 1.92144 1.92704 1.88362 1.87676 1.89839 2.11919 2.09865 2.06510 2.11717 2.10206 2.06363 2.11530 2.07425 2.09357 2.11807 2.07187 2.09318 2.06080 2.11112 2.11126 -1.51450 0.58439 2.60530 1.61840 -2.56589 -0.54498 -1.80936 2.18175 0.18746 1.34134 -0.95074 -2.94502 -0.22772 2.90164 2.90433 -0.24950 -2.54089 1.58907 -0.46081 1.47700 -0.67622 -2.72610 1.30837 -2.88747 -0.85668 -2.71598 -0.62863 1.40216 -2.69743 -0.60811 1.41670 1.31751 -2.87636 -0.85154 3.13864 -0.96631 1.05046 1.02350 -3.08144 -1.06467 -0.98588 1.19236 -3.07406 2.97321 -1.20913 0.89150 -1.01153 1.08932 -3.09324 0.99502 3.09586 -1.08669 -0.90661 -2.98682 1.19763 3.08150 1.00129 -1.09745 1.07206 -1.00816 -3.10689 3.12057 -0.04545 -0.00950 3.10767 -3.12947 -0.01601 0.00035 3.11381 -1.07554 1.01872 3.11652 3.12616 -1.06277 1.03503 1.10483 -3.08409 -0.98629 -1.08594 1.00992 3.10625 3.11375 -1.07358 1.02275 1.09632 -3.09101 -0.99468 0.01189 3.14035 -3.10573 0.02273 0.00672 3.13610 -3.10734 0.02204 -0.00460 3.13687 -3.13291 0.00856 -0.00459 3.13712 -3.13383 0.00789 -0.00004 -0.00008 -0.00011 0.00005 0.00006 -0.00002 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00005 0.00003 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00024 -0.00020 0.00000 -0.00001 0.00001 -0.00007 -0.00001 0.00007 0.00006 -0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00003 0.00004 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00018 -0.00022 0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 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0.00061 0.00030 0.00001 -0.00009 -0.00012 -0.00019 -0.00007 -0.00010 -0.00017 0.00003 0.00000 0.00007 0.00001 -0.00002 0.00006 0.00019 0.00005 0.00016 0.00031 0.00017 0.00028 -0.00012 -0.00004 0.00022 -0.00012 -0.00004 0.00022 -0.00009 -0.00001 0.00025 0.00053 0.00054 0.00046 0.00049 0.00049 0.00041 0.00050 0.00050 0.00043 0.00015 0.00026 0.00024 0.00034 0.00045 0.00043 0.00023 0.00034 0.00032 0.00007 0.00035 0.00034 0.00062 -0.00011 -0.00009 -0.00039 -0.00037 0.00030 0.00033 0.00034 0.00038 0.00041 0.00042 0.00027 0.00030 0.00031 0.00084 0.00079 0.00083 0.00092 0.00087 0.00091 0.00086 0.00082 0.00085 -0.00005 0.00012 -0.00032 -0.00015 0.00014 0.00017 0.00013 0.00016 -0.00021 -0.00021 -0.00038 -0.00038 0.00016 0.00016 0.00013 0.00013 -0.00026 -0.00005 -0.00023 0.00002 0.00017 0.00006 0.00010 -0.00003 0.00011 -0.00003 -0.00006 -0.00004 -0.00016 -0.00001 -0.00009 0.00011 0.00000 0.00001 -0.00004 0.00000 0.00003 -0.00008 -0.00002 -0.00002 0.00000 0.00005 0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00002 0.00004 0.00004 -0.00003 0.00004 -0.00002 -0.00001 0.00005 -0.00001 0.00001 -0.00015 0.00037 -0.00024 0.00002 0.00001 -0.00008 -0.00010 -0.00011 0.00034 0.00008 -0.00016 -0.00005 -0.00007 0.00011 -0.00013 -0.00013 0.00013 0.00011 -0.00033 0.00025 0.00002 -0.00010 0.00035 -0.00016 0.00030 -0.00036 0.00005 0.00001 -0.00013 0.00001 0.00004 0.00004 0.00004 -0.00022 0.00007 -0.00011 0.00018 0.00006 0.00005 0.00015 -0.00021 0.00000 0.00009 -0.00002 -0.00001 0.00002 -0.00016 0.00014 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00004 -0.00014 0.00000 0.00015 -0.00008 0.00005 0.00002 -0.00005 0.00015 -0.00009 -0.00003 0.00001 0.00001 0.00004 -0.00012 0.00008 -0.00002 0.00001 0.00001 0.00000 0.00005 -0.00006 -0.00077 -0.00082 -0.00075 -0.00221 -0.00225 -0.00218 -0.00073 -0.00051 -0.00045 0.00077 0.00099 0.00105 0.00110 0.00069 -0.00047 -0.00088 -0.00070 -0.00056 -0.00067 -0.00062 -0.00047 -0.00059 0.00009 0.00005 0.00003 0.00006 0.00002 0.00000 0.00082 0.00096 0.00100 0.00085 0.00099 0.00103 -0.00049 -0.00050 -0.00037 -0.00034 -0.00035 -0.00022 -0.00024 -0.00025 -0.00012 0.00119 0.00127 0.00111 0.00115 0.00122 0.00107 0.00112 0.00120 0.00104 0.00145 0.00157 0.00160 0.00178 0.00190 0.00193 0.00151 0.00163 0.00166 0.00000 0.00006 0.00039 0.00045 -0.00003 -0.00005 -0.00042 -0.00044 -0.00012 -0.00013 -0.00018 0.00001 0.00000 -0.00004 -0.00008 -0.00009 -0.00013 0.00190 0.00171 0.00183 0.00183 0.00164 0.00176 0.00164 0.00145 0.00157 -0.00009 0.00003 -0.00016 -0.00003 0.00015 0.00024 0.00017 0.00026 -0.00019 -0.00019 -0.00031 -0.00032 0.00016 0.00017 0.00007 0.00008 2.79080 2.82175 2.66120 2.80430 2.81129 2.81446 2.93495 2.09023 2.08880 2.11049 2.08963 2.93555 2.92895 2.09384 2.71045 2.70716 2.91150 2.08849 2.11607 2.91112 2.09092 2.11660 2.09037 2.08334 2.08795 2.08755 2.08958 2.08193 2.08920 2.08610 2.09030 2.08817 2.08595 2.09022 2.66261 2.06708 2.66253 2.06160 2.67094 2.07264 2.67139 2.07263 2.06875 2.00993 2.09954 2.17367 1.97943 1.96094 1.97360 1.98600 1.90670 1.91485 1.87791 1.92306 1.84996 1.94411 1.95828 1.90077 1.91377 1.88740 1.85608 1.98020 1.98760 1.81480 1.97428 1.84619 1.84085 2.10655 2.14073 2.03584 1.96843 1.88124 1.94473 1.89152 1.91679 1.85657 1.97564 1.88009 1.94154 1.89034 1.91737 1.85369 1.91925 1.96658 1.92421 1.88271 1.88923 1.87963 1.92445 1.91008 1.97352 1.89236 1.87889 1.88239 1.95299 1.92028 1.92924 1.88396 1.87673 1.89900 1.95475 1.92144 1.92720 1.88354 1.87681 1.89840 2.11913 2.09880 2.06501 2.11714 2.10207 2.06364 2.11534 2.07413 2.09364 2.11805 2.07189 2.09318 2.06081 2.11118 2.11120 -1.51527 0.58357 2.60455 1.61620 -2.56815 -0.54717 -1.81009 2.18124 0.18701 1.34211 -0.94974 -2.94397 -0.22662 2.90233 2.90385 -0.25039 -2.54158 1.58852 -0.46147 1.47639 -0.67670 -2.72669 1.30846 -2.88742 -0.85666 -2.71592 -0.62861 1.40215 -2.69661 -0.60715 1.41770 1.31837 -2.87537 -0.85051 3.13815 -0.96680 1.05009 1.02316 -3.08178 -1.06489 -0.98612 1.19211 -3.07418 2.97440 -1.20786 0.89261 -1.01038 1.09054 -3.09218 0.99614 3.09706 -1.08566 -0.90515 -2.98524 1.19923 3.08328 1.00319 -1.09552 1.07356 -1.00653 -3.10524 3.12057 -0.04539 -0.00911 3.10812 -3.12950 -0.01606 -0.00007 3.11336 -1.07567 1.01859 3.11634 3.12617 -1.06277 1.03498 1.10476 -3.08418 -0.98643 -1.08403 1.01164 3.10808 3.11558 -1.07194 1.02450 1.09795 -3.08956 -0.99312 0.01180 3.14038 -3.10588 0.02269 0.00687 3.13634 -3.10717 0.02230 -0.00479 3.13668 -3.13323 0.00824 -0.00443 3.13729 -3.13375 0.00796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000036 0.009370 0.002354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.808284e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 3 5 6 4 7 8 4 18 19 20 21 9 10 22 13 14 11 23 24 12 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 39 16 40 17 41 17 42 43 1.477 1.4932 1.4084 1.484 1.4876 1.4893 1.5531 1.1061 1.1053 1.1168 1.1058 1.5534 1.55 1.108 1.4344 1.4325 1.5407 1.1052 1.1198 1.5405 1.1065 1.1201 1.1062 1.1025 1.1049 1.1047 1.1057 1.1017 1.1056 1.1039 1.1061 1.105 1.1038 1.1061 1.409 1.0938 1.409 1.0909 1.4134 1.0968 1.4136 1.0968 1.0947 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A71 A72 A73 A74 A75 A76 A77 A78 3 3 5 4 4 7 1 1 1 4 4 18 2 2 2 3 3 20 1 1 1 9 9 10 1 1 13 2 2 2 11 11 23 2 2 2 12 12 25 5 5 5 27 27 28 5 5 5 30 30 31 7 7 7 33 33 34 8 8 8 36 36 37 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 6 7 8 8 4 18 19 18 19 19 3 20 21 20 21 21 9 10 22 10 22 22 13 14 14 11 23 24 23 24 24 12 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 15 39 39 16 40 40 17 41 41 17 42 42 16 43 43 115.169 120.2733 124.5557 113.4118 112.3525 113.0836 113.7951 109.2525 109.6935 107.5917 110.1928 105.9976 111.393 112.1949 108.9134 109.6586 108.1325 106.3391 113.4759 113.8665 103.9793 113.1237 105.759 105.4817 120.6793 122.6755 116.6417 112.7822 107.7948 111.4244 108.3743 109.8219 106.3714 113.2081 107.7174 111.2483 108.2981 109.8539 106.2059 109.9558 112.6886 110.2488 107.8664 108.2456 107.6958 110.2615 109.4486 113.0664 108.426 107.6508 107.8534 111.8986 110.0252 110.5356 107.9423 107.5266 108.8071 112.0071 110.0903 110.4115 107.9236 107.5306 108.7697 121.4204 120.2437 118.3215 121.3047 120.4392 118.2371 121.1976 118.8456 119.9525 121.3565 118.7095 119.9303 118.0754 120.9584 120.9662 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 5 5 5 6 6 6 3 3 3 6 6 6 3 3 5 5 7 7 7 8 8 8 4 4 4 8 8 8 4 4 4 7 7 7 1 1 1 18 18 18 19 19 19 1 1 1 10 10 10 22 22 22 1 1 1 9 9 9 22 22 22 1 1 14 14 1 1 13 13 2 2 2 23 23 23 24 24 24 2 2 2 25 25 25 26 26 26 6 6 39 39 6 6 40 40 13 13 41 41 14 14 42 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 4 18 19 4 18 19 9 10 22 9 10 22 13 14 13 14 3 20 21 3 20 21 11 23 24 11 23 24 12 25 26 12 25 26 2 20 21 2 20 21 2 20 21 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 15 39 15 39 16 40 16 40 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 17 41 17 41 17 42 17 42 16 43 16 43 15 43 15 -86.7745 33.4829 149.2725 92.7277 -147.0149 -31.2253 -103.6687 125.0048 10.7409 76.8534 -54.4731 -168.7371 -13.0473 166.2516 166.4056 -14.2955 -145.582 91.0472 -26.4024 84.626 -38.7448 -156.1943 74.964 -165.4401 -49.0844 -155.614 -36.018 80.3376 -154.5513 -34.8424 81.1711 75.488 -164.8031 -48.7896 179.8307 -55.3652 60.1869 58.6424 -176.5535 -61.0013 -56.4868 68.3173 -176.1306 170.3523 -69.2781 51.079 -57.9564 62.4132 -177.2297 57.0104 177.38 -62.263 -51.9447 -171.1321 68.6191 176.5568 57.3695 -62.8793 61.4243 -57.7631 -178.0119 178.7955 -2.604 -0.5442 178.0563 -179.3056 -0.9174 0.0198 178.4079 -61.624 58.3685 178.5632 179.1155 -60.892 59.3027 63.3023 -176.7052 -56.5105 -62.2196 57.8644 177.9751 178.4046 -61.5115 58.5992 62.8142 -177.1018 -56.9911 0.6814 179.9287 -177.9452 1.3021 0.3851 179.6853 -178.0375 1.2627 -0.2637 179.7294 -179.5028 0.4903 -0.2632 179.7437 -179.555 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:11,12,9,10,7,8,17,15,16,13,14,4,3,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3/rA:43NNCCCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s7;s8;s6;s6;s13;s14;s15s16;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713901 0.000000 1.443421 2.451750 0.000000 2.425149 1.462532 1.523265 0.000000 1.463980 4.549221 2.499602 3.287437 0.000000 1.401896 4.554379 2.481850 3.259889 2.481953 0.000000 4.827140 1.462365 3.754720 2.402562 5.552949 5.566723 0.000000 4.186559 1.462462 2.859911 2.402616 5.305955 4.746750 2.402671 0.000000 2.453810 5.846237 3.557739 4.656645 1.526086 3.014433 6.971241 6.410170 0.000000 2.440688 5.147044 3.530349 3.771962 1.525398 3.003890 5.825952 6.080215 2.515550 0.000000 5.066309 2.460128 4.250162 2.856771 5.418539 5.947727 1.519236 3.758968 6.909951 5.413683 0.000000 5.629733 2.460185 4.238309 3.758505 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6.763451 6.276834 3.175950 1.540497 7.688052 7.765565 4.309178 0.000000 2.470281 4.548176 2.899144 3.501540 3.860901 1.434352 5.827481 4.457001 4.689940 4.414866 6.658569 5.694703 0.000000 2.492787 6.084499 3.825227 4.746563 3.043937 1.432509 7.226146 6.451971 3.383346 3.243664 7.636007 7.699429 2.439705 0.000000 3.763286 5.823882 4.301457 4.842207 5.040954 2.479855 7.080607 5.521953 5.719610 5.401877 8.003800 6.695555 1.408972 2.812327 0.000000 3.776760 7.079999 4.968650 5.798293 4.448647 2.476830 8.260274 7.218151 4.716241 4.496900 8.826174 8.456772 2.808857 1.408963 2.424187 0.000000 4.297058 6.994212 5.185770 5.863481 5.302817 2.888929 8.221429 6.844313 5.755061 5.458553 9.012602 8.039647 2.458869 2.460958 1.413409 1.413612 0.000000 2.117138 2.720845 1.106114 2.161910 2.587861 3.348393 3.820903 3.669828 3.275486 3.951849 3.856572 4.469758 3.918150 4.518187 5.299178 5.755016 6.104171 0.000000 2.122108 2.744530 1.105289 2.195156 3.391157 2.635953 4.191131 2.955663 4.139499 4.595177 4.816572 3.886437 2.586526 3.989403 3.884974 4.926671 4.909712 1.766077 0.000000 2.773247 2.168322 2.196893 1.116836 3.757726 3.198369 3.036297 2.618543 5.160335 4.170235 3.980630 4.134150 3.003396 4.505643 4.198993 5.366235 5.265648 3.090839 2.591054 0.000000 2.781033 2.118676 2.168818 1.105815 3.073776 3.829353 2.514249 3.380907 4.483644 3.523495 2.742422 4.634363 4.224648 5.008463 5.557404 6.166945 6.423421 2.474146 3.090054 1.779051 0.000000 2.063205 4.075002 2.413762 2.989022 1.108018 3.391142 4.721001 5.278247 2.139127 2.132404 4.368982 6.329532 4.502598 4.092952 5.800256 5.488747 6.235314 2.155957 3.444121 3.672434 2.516787 0.000000 5.870303 2.106936 4.583138 3.401157 6.454981 6.743950 1.105178 2.541004 7.628673 7.111443 2.160712 2.726114 6.534148 8.127397 7.726163 9.103005 8.950253 4.598507 4.811387 3.868975 3.593039 5.735838 0.000000 5.160564 2.164200 4.193761 2.695004 5.642798 5.966608 1.119794 2.938934 7.023565 5.956756 2.190382 3.880268 5.860253 7.249063 7.027841 8.210588 8.137731 4.457770 4.684251 2.883904 2.569760 5.014980 1.781293 0.000000 4.005713 2.108375 2.833255 2.516751 5.275472 4.273836 3.401759 1.106452 6.284634 6.188329 4.618472 2.160474 3.555971 5.679639 4.558766 6.345650 5.898573 3.453486 2.253970 2.503802 3.593885 5.139367 3.615961 3.791813 0.000000 5.101732 2.163751 3.975479 2.929733 6.195105 5.442106 2.687574 1.120103 7.432025 6.821921 4.199272 2.190847 4.734352 6.829682 5.653255 7.483347 6.997206 4.557315 3.777093 2.702773 3.725754 5.904577 2.658738 2.732329 1.780629 0.000000 3.484935 6.392245 4.331045 5.321873 2.193131 4.349674 7.120683 7.481776 1.106187 2.826741 6.621481 8.420112 5.730353 4.314800 6.764848 5.624958 6.744406 3.955243 5.080859 5.900881 4.955852 2.447912 8.094887 7.460378 7.159076 8.189778 0.000000 2.923653 6.524969 4.109643 5.323431 2.224821 3.235203 7.522184 7.330856 1.102464 2.901453 7.377034 8.348458 4.609984 2.842668 5.412233 4.027290 5.198074 4.090108 4.591764 5.658174 5.252825 3.087956 8.473542 7.804639 6.766236 7.996870 1.785323 0.000000 2.751536 5.569209 3.322235 4.662111 2.195923 3.600829 6.572095 6.443178 1.104894 3.540243 6.303546 7.230813 4.792380 3.872926 5.865835 5.149979 6.040076 2.881827 3.782506 5.301245 4.658851 2.487155 7.426958 7.079363 5.986715 7.279635 1.791583 1.782340 0.000000 2.762076 4.971446 3.640701 3.568054 2.192882 3.335268 5.410752 5.985568 3.540564 1.104653 5.388342 7.371876 4.339901 3.676140 5.345333 4.818945 5.568470 4.069043 4.590210 3.543776 2.955077 2.474068 6.502797 5.171966 5.820381 6.194720 3.821145 3.917572 4.368689 0.000000 3.482480 6.091803 4.476892 4.790240 2.183246 4.212206 6.515357 7.250731 2.813149 1.105742 6.125902 8.492080 5.503175 4.199235 6.493711 5.435739 6.487552 4.531606 5.458006 5.053438 4.103492 2.437449 7.609288 6.463420 7.074036 7.638878 2.598279 3.219424 3.811254 1.793065 0.000000 2.927375 6.206865 4.276112 4.750490 2.225868 3.041937 6.905322 7.074908 2.909517 1.101722 6.899608 8.423310 4.306935 2.664280 5.047818 3.749127 4.841700 4.689887 5.036320 4.695836 4.393803 3.085105 7.972352 6.780316 6.668082 7.385744 3.241598 2.790675 3.922306 1.781036 1.784216 0.000000 4.617163 2.827061 3.804614 2.920752 4.469202 5.856993 2.206042 4.276913 5.585681 4.928827 1.105565 5.020528 6.319801 6.981056 7.683228 8.229453 8.561709 3.486298 4.656235 3.758881 2.174115 3.493100 3.098442 2.575416 4.895055 4.676017 5.719615 6.568314 5.620260 4.459251 5.078788 5.974682 0.000000 5.420204 2.772820 4.247620 3.585212 5.497492 6.656862 2.181106 3.983384 6.377487 6.308754 1.103917 4.159852 6.944039 7.903131 8.316183 9.126211 9.332830 3.701660 4.790928 4.547271 3.338171 4.515872 2.501432 3.106433 4.735685 4.592473 6.582451 7.391871 6.102207 5.975931 6.517271 7.327140 1.786855 0.000000 6.234606 3.473945 5.236599 4.138417 6.231883 7.392927 2.189275 4.628024 7.343534 6.651530 1.106127 5.014750 7.637845 8.600612 8.955696 9.781619 9.964350 4.948713 5.898552 4.828864 3.623180 5.269020 2.499789 2.511453 5.528270 4.836509 7.470544 8.330838 7.299802 6.073130 6.791045 7.678123 1.783911 1.797069 0.000000 6.446431 2.841656 5.015350 4.280212 7.338943 7.111537 2.940916 2.206785 8.316534 8.268255 3.985209 1.105002 6.609970 8.543232 7.652447 9.362922 8.991226 5.055912 4.760262 4.666134 4.920752 6.773805 2.153557 3.657371 3.098988 2.573981 8.953017 9.060970 7.888041 7.803262 8.909451 9.011105 4.874995 3.838379 4.486606 0.000000 5.574160 2.778766 4.130455 3.970229 6.539513 6.212511 3.595806 2.181695 7.272686 7.706700 4.421835 1.103834 5.773219 7.603135 6.831492 8.427186 8.111610 4.062546 3.634290 4.508035 4.785279 6.083010 3.271442 4.484183 2.505764 3.107487 7.987054 7.955228 6.683490 7.461099 8.386300 8.382049 5.070905 4.019950 5.226184 1.786119 0.000000 6.384996 3.478547 5.053249 4.609543 7.546428 6.730152 4.148425 2.187484 8.450269 8.534779 5.375034 1.106089 5.941704 8.122675 6.755135 8.724801 8.140390 5.322429 4.445966 4.742627 5.524187 7.220388 3.637834 4.704625 2.492557 2.513036 9.254185 9.019697 7.978667 8.132860 9.332474 9.102736 6.080787 5.259647 6.035438 1.783471 1.796549 0.000000 2.717402 3.693905 2.558671 2.887910 4.189140 2.198708 5.002927 3.413745 5.153805 4.865049 5.983698 4.649234 1.093831 3.443163 2.154993 3.901864 3.433875 3.608536 2.075368 2.368124 3.796210 4.585520 5.609199 5.078024 2.493963 3.684222 6.167120 5.276449 5.128626 4.637860 5.924665 4.971208 5.802511 6.260565 6.951623 5.566525 4.812625 4.873735 0.000000 2.756505 6.557249 4.205242 5.183156 2.739449 2.196745 7.612534 7.118634 2.755615 2.796252 7.813879 8.345388 3.442024 1.090933 3.902364 2.151690 3.432096 4.692567 4.552485 5.099421 5.252458 3.847236 8.573132 7.663738 6.428316 7.557499 3.538889 2.036222 3.442454 3.505522 3.562624 2.100462 7.048010 8.050657 8.754783 9.135357 8.175329 8.865107 4.369013 0.000000 4.631963 6.063966 4.915453 5.283126 5.990897 3.462225 7.303018 5.497939 6.724660 6.375409 8.383985 6.576055 2.163169 3.909001 1.096802 3.424444 2.179152 5.933086 4.351871 4.551506 6.102118 6.661131 7.822891 7.222931 4.519763 5.504786 7.781311 6.466904 6.795835 6.213689 7.477387 6.072825 8.188960 8.703773 9.304987 7.545852 6.810605 6.462157 2.457157 4.999146 0.000000 4.651761 8.112866 5.935489 6.794210 5.083040 3.458521 9.262521 8.302653 5.142499 4.965709 9.753347 9.540091 3.905519 2.161664 3.424257 1.096791 2.179087 6.648440 5.945289 6.384351 7.077160 6.171627 10.135950 9.194065 7.437300 8.566902 5.936360 4.287097 5.657568 5.395210 5.776840 4.058951 9.092999 10.053717 10.694429 10.442866 9.483516 9.814837 4.998625 2.452063 4.340952 0.000000 5.391762 7.969189 6.250829 6.883913 6.374483 3.983655 9.189983 7.707315 6.769092 6.455284 10.042760 8.864021 3.452710 3.454274 2.188164 2.188430 1.094727 7.175890 5.913520 6.223097 7.463673 7.322188 9.879407 9.066501 6.739831 7.788813 7.739992 6.135590 7.053177 6.550304 7.461441 5.760044 9.615069 10.377098 10.980630 9.832884 8.970784 8.864842 4.335175 4.332485 2.524208 2.524163 0.000000 0.6183275 0.2560109 0.1982151 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= 219 219 219 219 219 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 59088 LenC2= 10829 LenP2D= 34406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.89D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 217 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -695.262486207471 -695.415316054486 -0.152829847015 -695.662051196097 -0.246735141611 -695.662122474675 -0.000071278578 -695.665235892511 -0.003113417835 -695.665759747627 -0.000523855116 -695.665766815078 -0.000007067451 -695.665643929370 0.000122885708 -695.665643937263 -0.000000007893 -695.665644299715 -0.000000362452 -695.665644448134 -0.000000148419 -695.665644456320 -0.000000008186 -695.665644456542 -0.000000000222 -695.665644456578 -0.000000000036 -695.665644456609 -0.000000000031 -695.665644457 15 6.931470020189e+02 -4.147628638564e+03 1.492856011393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082149. IVT= 169596 IEndB= 169596 NGot= 4160749568 MDV= 3854212092 LenX= 3854212092 LenY= 3854162367 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.40749953e-02 1.48542561e-01 1.46787110e-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 37 38 39 40 41 42 43 7 7 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 1 1 1 1 1 1 0.010162616 -0.020351817 -0.015555959 0.002135618 -0.002651943 -0.000771433 -0.012239871 0.006078272 0.002640120 0.006395319 -0.004200189 -0.013767096 -0.012094056 0.009123281 0.007844341 0.004525825 -0.001875632 -0.001392867 0.011799132 -0.015483291 -0.001342797 0.013560971 -0.000231546 -0.016864508 -0.004200668 -0.011907284 -0.006359231 -0.001076935 -0.016374001 0.007123302 0.003702035 -0.004579116 0.012497135 0.008113984 0.011744958 -0.001237534 -0.005376818 0.003988350 -0.010383578 0.000882955 0.003033044 0.012644082 -0.006851010 0.004775715 -0.007241017 -0.000985552 0.003195814 0.010113560 -0.009709514 0.009027610 0.004222492 0.004523106 -0.004436372 -0.002736878 0.002816699 0.008201407 -0.002297592 -0.008796923 0.009383189 0.008531965 0.002670412 -0.004658896 0.002037154 0.007879378 0.002516429 -0.002780169 0.003552397 0.005128003 -0.005301445 -0.003976532 0.011678708 0.009499640 -0.008802951 -0.004269586 -0.001435900 -0.006684426 0.010513188 0.008985958 -0.002310875 -0.008165049 -0.000988267 -0.003960478 0.004311086 0.003194663 0.001690822 0.002380540 -0.005343454 0.004807065 0.002163988 0.003016987 -0.001551978 -0.008533175 0.001937090 -0.004845525 0.004510597 0.000582913 -0.005095120 -0.003020933 0.002676189 -0.000566589 -0.002888205 -0.005360340 0.005308644 -0.000393742 0.004837836 0.005742472 0.000975063 0.003676452 0.001071910 -0.005872634 -0.001207851 -0.000217743 0.005788852 -0.004293545 0.003028819 -0.003881047 -0.004446117 0.004864117 -0.004225882 0.000947415 -0.004519798 0.002755784 -0.004584351 -0.000451324 0.002094765 0.006689583 -0.004919609 0.004631699 0.001993056 0.020351817 0.006810229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -695.698351011754 -695.698386626534 -0.000035614780 -695.698386318637 0.000000307897 -695.698386809436 -0.000000490800 -695.698386842908 -0.000000033471 -695.698386849610 -0.000000006703 -695.698386849964 -0.000000000354 -695.698386850016 -0.000000000052 -695.698386850 8 6.918971661778e+02 -4.086587374286e+03 1.462835132318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082149. IVT= 169596 IEndB= 169596 NGot= 4160749568 MDV= 3854212092 LenX= 3854212092 LenY= 3854162367 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.005223 -13.984788 -9.940141 -9.934545 -9.921796 -9.918660 -9.917472 -9.915219 -9.890331 -9.890064 -9.885263 -9.884658 -9.884331 -9.884048 -9.882789 -9.881727 -9.880580 -0.854532 -0.831220 -0.751932 -0.708833 -0.685564 -0.683357 -0.658239 -0.650893 -0.620018 -0.619132 -0.565139 -0.559059 -0.553359 -0.527599 -0.504396 -0.498901 -0.454944 -0.435189 -0.429101 -0.423946 -0.411640 -0.402474 -0.395464 -0.383309 -0.378646 -0.376371 -0.369939 -0.364871 -0.354117 -0.347153 -0.341982 -0.336843 -0.334003 -0.325654 -0.316807 -0.314546 -0.308977 -0.305730 -0.304480 -0.302484 -0.290668 -0.286351 -0.284049 -0.277595 -0.238380 -0.208842 -0.162307 -0.149101 -0.020951 -0.006905 0.065861 0.069307 0.079947 0.089565 0.092168 0.094880 0.105685 0.110647 0.113698 0.123011 0.125449 0.126147 0.135587 0.139224 0.139626 0.144914 0.147320 0.151719 0.155626 0.159728 0.163895 0.168346 0.171962 0.177412 0.179252 0.181875 0.186287 0.187603 0.190696 0.197459 0.204927 0.208013 0.210949 0.223409 0.228619 0.234919 0.235983 0.239966 0.254015 0.264562 0.265995 0.270375 0.276380 0.280211 0.285854 0.300365 0.303982 0.307633 0.316072 0.320406 0.326195 0.329739 0.333874 0.341414 0.348765 0.357552 0.360291 0.366374 0.386871 0.388995 0.396052 0.403197 0.406509 0.415382 0.417142 0.423098 0.427032 0.431516 0.435084 0.443650 0.453870 0.457257 0.465073 0.474355 0.482857 0.490995 0.497042 0.510477 0.528994 0.545363 0.554369 0.575888 0.594874 0.613274 0.639729 0.661307 0.670032 0.685229 0.702223 0.734012 0.744619 0.765114 0.808203 0.851202 0.868142 0.877255 0.896369 0.916760 0.920624 0.935258 0.950806 0.964728 0.970620 0.979238 0.986280 0.991442 0.996537 1.019170 1.036447 1.048176 1.054043 1.056214 1.077185 1.086226 1.097756 1.104670 1.117032 1.121402 1.127596 1.129181 1.148612 1.157319 1.167196 1.185449 1.216544 1.227991 1.247715 1.255265 1.265511 1.296249 1.337214 1.363948 1.367084 1.412975 1.488885 1.517540 1.537356 1.600769 22.317500 22.501754 22.518020 22.556014 22.560043 22.575772 22.584633 22.628094 22.639663 22.643205 22.648028 22.657655 22.672333 22.710102 22.800117 31.546031 31.586286 22.047099 22.049679 15.960925 15.957639 15.957712 15.959078 15.959217 15.957800 15.955875 15.955868 15.954618 15.956517 15.954579 15.956430 15.957139 15.957064 15.956139 1.756587 1.734530 1.503344 1.417030 1.391908 1.513639 1.579005 1.564275 1.542217 1.372800 1.462721 1.379036 1.459394 1.434478 1.368363 1.343140 1.153661 1.173578 1.072988 1.177505 1.276512 1.037458 1.064302 1.019964 1.137694 1.201154 1.201255 1.260931 1.194834 1.056085 1.106975 1.117319 1.178930 1.260425 1.087895 1.219047 1.196444 1.194240 1.231981 1.148403 1.242039 1.259620 1.305636 1.376998 1.301649 1.132052 1.660284 1.624881 1.363149 1.530958 1.140484 1.229827 1.038812 1.231040 1.096376 1.173510 1.339771 1.326863 1.394655 1.221613 1.196284 1.269573 1.269497 1.535497 1.247275 1.188324 1.067565 1.136160 1.047548 1.106002 1.199461 1.059090 1.182726 0.994734 1.033212 1.115823 1.154894 1.209773 1.079971 1.335204 1.168404 1.126807 1.337057 1.288447 1.562189 1.431873 1.303951 1.390640 1.240169 1.333636 1.285252 1.395091 1.321075 1.531998 1.471578 1.491306 1.472018 1.504841 1.405289 1.618145 1.668397 1.510527 1.556681 1.734080 1.714889 2.005842 1.695585 1.680568 2.206246 1.937138 1.841980 2.196102 1.949904 2.140855 2.016182 2.083811 2.150660 1.804262 1.838136 1.966214 1.829650 2.128326 2.362492 2.220334 1.850005 2.199616 1.969793 1.946862 1.820657 2.001390 1.805125 1.905478 2.098206 2.101943 3.357001 1.935779 1.959337 2.186210 2.221298 2.551016 2.428363 2.341655 2.415044 2.532570 2.757123 2.896583 3.028056 2.919476 2.916328 2.935795 2.925711 2.888075 2.918687 3.096128 2.923445 2.849686 2.831400 2.909557 2.750579 2.796932 2.816890 2.719284 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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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.15910 0.83117 0.80326 0.74190 0.96471 0.94884 1.17565 0.10620 0.06447 0.37298 1.15939 0.83092 0.82751 0.76095 0.89270 1.00356 1.11282 0.04623 0.16396 0.30212 1.17435 0.81413 0.73379 0.64993 0.79284 0.94875 0.88619 0.06637 0.28461 0.14639 1.17436 0.81416 0.73340 0.63231 0.81323 0.93207 0.87993 0.03507 0.20277 0.14530 1.17440 0.81418 0.73481 0.55118 0.93223 0.76945 0.86991 0.10657 0.05750 0.04053 1.17442 0.81412 0.76724 0.31191 0.88473 0.88568 0.79438 -0.10514 -0.15000 0.18133 1.17436 0.81426 0.73432 0.61425 0.84578 0.88773 0.88784 0.11827 0.08881 0.15892 1.17436 0.81423 0.73437 0.61693 0.92241 0.80016 0.89684 0.14725 0.08514 0.12433 1.17426 0.81430 0.72547 0.69583 0.90860 0.89762 0.89902 0.20245 0.17816 0.18713 1.17424 0.81430 0.72423 0.70237 0.92788 0.92064 0.86130 0.23270 0.20346 0.13365 1.17426 0.81434 0.72747 0.67686 0.91293 0.86426 0.92596 0.21712 0.12515 0.23433 1.17426 0.81434 0.72692 0.67749 0.89731 0.92006 0.88737 0.18384 0.21863 0.17631 1.17432 0.81410 0.74652 0.52708 0.92758 0.89348 0.81300 0.14006 0.04550 0.28408 1.17431 0.81411 0.74753 0.51116 0.88945 0.93394 0.81359 0.05459 0.13162 0.27461 1.17442 0.81410 0.75408 0.53390 0.91285 0.93090 0.75775 -0.02216 0.14229 0.24393 1.17442 0.81410 0.75402 0.53437 0.92754 0.91637 0.75780 0.15183 -0.02768 0.24974 1.17437 0.81422 0.74903 0.52622 0.91184 0.91492 0.79262 0.07140 0.06621 0.25461 0.51439 0.24372 0.51627 0.25316 0.51321 0.25999 0.51779 0.28162 0.52038 0.27545 0.51797 0.27802 0.51286 0.29745 0.51865 0.27947 0.51237 0.29673 0.50978 0.28309 0.51299 0.26336 0.51007 0.26440 0.50997 0.26369 0.51001 0.28177 0.51191 0.25486 0.51280 0.28099 0.50907 0.26293 0.50945 0.28286 0.51244 0.27979 0.50895 0.26344 0.50940 0.28265 0.51959 0.26092 0.52136 0.26652 0.51735 0.26755 0.51740 0.26660 0.51643 0.26030 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 40 41 42 43 N N 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 H H H H H H -0.168286 -0.100174 -0.497355 -0.362600 -0.050759 0.441308 -0.324518 -0.316015 -0.682849 -0.694760 -0.672684 -0.676517 -0.365709 -0.344908 -0.242064 -0.252520 -0.275423 0.241887 0.230576 0.226803 0.200594 0.204167 0.204009 0.189684 0.201875 0.190907 0.207138 0.223653 0.225530 0.226333 0.208225 0.233232 0.206210 0.227999 0.207697 0.207770 0.227615 0.207947 0.219486 0.212127 0.215098 0.216000 0.223266 0.00000 7.72609467e-01 -4.82085583e-01 2.24057163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9638 -1.2253 0.5695 2.3837 -104.2226 -99.7888 -110.7438 4.7091 0.3453 -2.5397 0.6958 5.1296 -5.8254 4.7091 0.3453 -2.5397 -19.3193 6.2736 -5.4348 -12.7610 2.3184 14.7772 4.2704 -5.3295 -2.6038 -1.4756 -4999.9207 -1940.8457 -627.1676 24.0364 172.7181 4.6092 164.8207 199.1537 192.4891 -1185.8195 -1032.0386 -454.3277 54.7422 54.0131 23.4102 0 -695.6983869 8.499E-9 2.917E-5 0.5173071,3.8137524,-4.3310594,3.5010841,0.2567326,-1.888201 C01 [X(C15H26N2)] 0.7726095 -0.4820856 0.2240572 @ -0.000060969 0.000064181 -0.000044964 0.000031611 0.000039754 -0.000060844 -0.000012374 -0.000071922 0.000010871 -0.000096665 -0.000019461 0.000077833 -0.000000341 -0.000020656 0.000083687 0.000094958 0.000018947 0.000068242 0.000041578 -0.000015009 0.000055822 -0.000015341 0.000027570 0.000021926 -0.000015246 0.000034106 0.000020681 -0.000012861 0.000026541 -0.000125720 -0.000010571 -0.000006726 -0.000000355 0.000010720 -0.000006950 0.000002299 -0.000017434 0.000003658 0.000001850 0.000017370 -0.000053922 0.000004206 0.000005393 0.000005483 0.000009598 -0.000027770 -0.000001161 -0.000001494 0.000014383 0.000000973 -0.000015311 -0.000023388 -0.000019964 -0.000001910 0.000043618 0.000019058 -0.000040670 -0.000020435 -0.000003880 -0.000031867 0.000032807 0.000020177 -0.000005255 0.000016400 0.000030348 0.000021242 -0.000005799 0.000003764 -0.000013539 0.000007607 -0.000009025 -0.000006442 -0.000025996 -0.000017122 -0.000010248 -0.000004818 -0.000021890 -0.000015129 -0.000006717 0.000001323 -0.000004341 -0.000010334 0.000026577 0.000016956 0.000003831 -0.000002743 -0.000002932 0.000019860 0.000017614 0.000016327 0.000009328 -0.000019741 0.000002275 -0.000014440 0.000009001 -0.000000424 -0.000009879 0.000007299 -0.000006856 0.000004277 -0.000004556 0.000000179 0.000017402 -0.000004697 0.000007516 0.000010385 -0.000020133 -0.000001190 -0.000007970 -0.000007668 -0.000007169 0.000008093 0.000008740 -0.000002145 0.000010142 0.000019179 -0.000007292 -0.000001315 -0.000055216 -0.000019246 0.000009211 -0.000007887 -0.000012732 0.000002243 0.000002490 0.000003613 -0.000010553 0.000003548 0.000012955 208.17389999999995 AuxInfo=1/0/N:11,12,9,10,7,8,17,15,16,13,14,4,3,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3/rA:43NNCCCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s7;s8;s6;s6;s13;s14;s15s16;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000022619 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H26N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.17389999999995 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,17,15,16,13,14,4,3,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3/rA:43NNCCCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s7;s8;s6;s6;s13;s14;s15s16;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25715.inp" -scrdir="/scratch/" chk=000022619-Freq.chk nprocshared=8 mem=21GB #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 000022619 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 14 14 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 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 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 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 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| 0.000208 0.000059 0.086188 0.026448 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628352e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1236.1567131497 222 512 222 65 65 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 43 43 43 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 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:11,12,9,10,7,8,17,15,16,13,14,4,3,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3/rA:43NNCCCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s7;s8;s6;s6;s13;s14;s15s16;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.835034 0.000000 1.476965 2.509073 0.000000 2.538577 1.483963 1.553057 0.000000 1.493232 4.612425 2.507405 3.336132 0.000000 1.408365 4.685146 2.502436 3.402853 2.568836 0.000000 4.947616 1.487580 3.766850 2.483805 5.440809 5.884555 0.000000 4.532303 1.489313 3.234678 2.470061 5.616492 5.023952 2.483586 0.000000 2.547759 5.770453 3.496573 4.652143 1.553449 3.331240 6.676686 6.718913 0.000000 2.550540 5.436529 3.677547 4.036523 1.550020 3.156842 6.027991 6.461181 2.589787 0.000000 5.223999 2.522232 4.163673 3.165110 5.309131 6.399830 1.540703 3.815602 6.402566 5.888847 0.000000 5.730788 2.529704 4.320650 3.804870 6.763451 6.276833 3.175950 1.540497 7.688052 7.765565 4.309178 0.000000 2.470282 4.548176 2.899144 3.501541 3.860901 1.434352 5.827481 4.457001 4.689940 4.414865 6.658569 5.694703 0.000000 2.492787 6.084498 3.825226 4.746563 3.043937 1.432509 7.226145 6.451970 3.383347 3.243664 7.636006 7.699428 2.439704 0.000000 3.763286 5.823881 4.301457 4.842206 5.040954 2.479854 7.080606 5.521953 5.719610 5.401876 8.003800 6.695554 1.408971 2.812327 0.000000 3.776760 7.079998 4.968650 5.798293 4.448647 2.476830 8.260273 7.218150 4.716241 4.496899 8.826173 8.456771 2.808856 1.408963 2.424187 0.000000 4.297058 6.994212 5.185770 5.863482 5.302817 2.888929 8.221428 6.844313 5.755061 5.458553 9.012602 8.039646 2.458869 2.460957 1.413410 1.413612 0.000000 2.117137 2.720845 1.106114 2.161911 2.587860 3.348392 3.820903 3.669828 3.275486 3.951849 3.856572 4.469759 3.918150 4.518187 5.299177 5.755015 6.104171 0.000000 2.122108 2.744529 1.105290 2.195156 3.391157 2.635952 4.191131 2.955663 4.139499 4.595177 4.816572 3.886437 2.586526 3.989402 3.884973 4.926671 4.909712 1.766077 0.000000 2.773247 2.168322 2.196893 1.116835 3.757727 3.198368 3.036297 2.618542 5.160335 4.170235 3.980630 4.134149 3.003396 4.505643 4.198992 5.366234 5.265648 3.090839 2.591054 0.000000 2.781033 2.118676 2.168817 1.105815 3.073776 3.829353 2.514249 3.380907 4.483644 3.523495 2.742422 4.634364 4.224649 5.008463 5.557404 6.166945 6.423422 2.474145 3.090055 1.779052 0.000000 2.063205 4.075001 2.413761 2.989022 1.108018 3.391141 4.721001 5.278247 2.139126 2.132404 4.368981 6.329531 4.502598 4.092952 5.800256 5.488747 6.235313 2.155956 3.444120 3.672434 2.516787 0.000000 5.870303 2.106936 4.583138 3.401157 6.454981 6.743950 1.105178 2.541004 7.628673 7.111443 2.160712 2.726115 6.534148 8.127397 7.726162 9.103005 8.950253 4.598508 4.811387 3.868975 3.593039 5.735837 0.000000 5.160564 2.164200 4.193761 2.695004 5.642798 5.966608 1.119793 2.938934 7.023565 5.956756 2.190382 3.880268 5.860254 7.249063 7.027841 8.210587 8.137732 4.457770 4.684251 2.883905 2.569761 5.014981 1.781292 0.000000 4.005714 2.108375 2.833254 2.516751 5.275472 4.273835 3.401758 1.106452 6.284634 6.188329 4.618472 2.160474 3.555972 5.679638 4.558766 6.345649 5.898574 3.453485 2.253970 2.503802 3.593885 5.139366 3.615960 3.791813 0.000000 5.101732 2.163752 3.975479 2.929733 6.195106 5.442106 2.687574 1.120103 7.432026 6.821922 4.199273 2.190847 4.734352 6.829682 5.653255 7.483347 6.997206 4.557316 3.777094 2.702773 3.725754 5.904577 2.658738 2.732330 1.780629 0.000000 3.484934 6.392245 4.331044 5.321873 2.193130 4.349674 7.120683 7.481776 1.106186 2.826741 6.621481 8.420111 5.730352 4.314800 6.764848 5.624957 6.744405 3.955243 5.080858 5.900881 4.955852 2.447912 8.094887 7.460378 7.159076 8.189778 0.000000 2.923653 6.524968 4.109643 5.323431 2.224820 3.235203 7.522184 7.330856 1.102464 2.901453 7.377033 8.348457 4.609983 2.842668 5.412232 4.027290 5.198073 4.090107 4.591763 5.658174 5.252825 3.087956 8.473542 7.804639 6.766235 7.996870 1.785323 0.000000 2.751536 5.569208 3.322236 4.662112 2.195923 3.600830 6.572095 6.443179 1.104894 3.540244 6.303546 7.230813 4.792380 3.872926 5.865835 5.149979 6.040076 2.881828 3.782506 5.301245 4.658851 2.487155 7.426958 7.079363 5.986715 7.279636 1.791583 1.782340 0.000000 2.762076 4.971446 3.640701 3.568055 2.192883 3.335268 5.410752 5.985569 3.540564 1.104654 5.388342 7.371877 4.339901 3.676141 5.345333 4.818945 5.568470 4.069043 4.590210 3.543777 2.955078 2.474068 6.502797 5.171967 5.820381 6.194721 3.821146 3.917573 4.368690 0.000000 3.482480 6.091803 4.476892 4.790240 2.183247 4.212207 6.515357 7.250732 2.813149 1.105742 6.125902 8.492080 5.503175 4.199235 6.493711 5.435739 6.487552 4.531606 5.458007 5.053439 4.103492 2.437450 7.609289 6.463421 7.074036 7.638879 2.598280 3.219424 3.811254 1.793065 0.000000 2.927375 6.206864 4.276112 4.750490 2.225869 3.041938 6.905322 7.074908 2.909518 1.101722 6.899607 8.423310 4.306936 2.664281 5.047818 3.749126 4.841700 4.689887 5.036320 4.695836 4.393804 3.085105 7.972352 6.780316 6.668083 7.385744 3.241598 2.790676 3.922307 1.781035 1.784216 0.000000 4.617162 2.827061 3.804614 2.920752 4.469202 5.856993 2.206042 4.276914 5.585681 4.928827 1.105565 5.020528 6.319802 6.981056 7.683228 8.229452 8.561709 3.486299 4.656236 3.758882 2.174114 3.493100 3.098443 2.575416 4.895055 4.676018 5.719615 6.568313 5.620261 4.459251 5.078788 5.974682 0.000000 5.420204 2.772820 4.247620 3.585213 5.497493 6.656862 2.181107 3.983384 6.377487 6.308755 1.103917 4.159852 6.944040 7.903131 8.316182 9.126211 9.332831 3.701661 4.790928 4.547272 3.338171 4.515873 2.501432 3.106432 4.735684 4.592473 6.582451 7.391872 6.102208 5.975932 6.517272 7.327140 1.786856 0.000000 6.234606 3.473945 5.236599 4.138417 6.231884 7.392927 2.189275 4.628024 7.343534 6.651531 1.106128 5.014750 7.637845 8.600612 8.955695 9.781619 9.964350 4.948714 5.898552 4.828865 3.623180 5.269020 2.499789 2.511453 5.528269 4.836509 7.470545 8.330838 7.299804 6.073131 6.791046 7.678123 1.783912 1.797069 0.000000 6.446431 2.841656 5.015349 4.280212 7.338943 7.111536 2.940916 2.206784 8.316533 8.268254 3.985209 1.105002 6.609970 8.543231 7.652446 9.362921 8.991226 5.055912 4.760262 4.666134 4.920752 6.773804 2.153558 3.657370 3.098987 2.573980 8.953017 9.060969 7.888041 7.803262 8.909451 9.011105 4.874996 3.838379 4.486606 0.000000 5.574160 2.778766 4.130455 3.970229 6.539513 6.212511 3.595807 2.181695 7.272685 7.706700 4.421836 1.103834 5.773219 7.603135 6.831491 8.427185 8.111610 4.062546 3.634290 4.508035 4.785279 6.083010 3.271442 4.484184 2.505764 3.107487 7.987053 7.955227 6.683490 7.461099 8.386300 8.382049 5.070905 4.019950 5.226184 1.786120 0.000000 6.384996 3.478547 5.053249 4.609543 7.546428 6.730152 4.148426 2.187485 8.450269 8.534780 5.375035 1.106089 5.941704 8.122675 6.755135 8.724801 8.140391 5.322430 4.445966 4.742627 5.524188 7.220388 3.637835 4.704625 2.492557 2.513036 9.254185 9.019697 7.978667 8.132861 9.332475 9.102736 6.080788 5.259647 6.035438 1.783471 1.796550 0.000000 2.717402 3.693905 2.558671 2.887910 4.189140 2.198707 5.002926 3.413745 5.153805 4.865048 5.983698 4.649234 1.093831 3.443162 2.154992 3.901863 3.433876 3.608536 2.075368 2.368123 3.796210 4.585520 5.609198 5.078024 2.493964 3.684222 6.167120 5.276448 5.128626 4.637860 5.924665 4.971208 5.802511 6.260565 6.951623 5.566524 4.812625 4.873736 0.000000 2.756505 6.557248 4.205242 5.183156 2.739449 2.196746 7.612534 7.118634 2.755615 2.796252 7.813878 8.345387 3.442023 1.090932 3.902363 2.151689 3.432095 4.692567 4.552484 5.099420 5.252458 3.847236 8.573132 7.663738 6.428315 7.557498 3.538889 2.036222 3.442454 3.505522 3.562624 2.100463 7.048010 8.050658 8.754783 9.135356 8.175329 8.865108 4.369013 0.000000 4.631963 6.063966 4.915452 5.283125 5.990897 3.462224 7.303017 5.497939 6.724659 6.375408 8.383985 6.576054 2.163168 3.909000 1.096802 3.424443 2.179152 5.933086 4.351871 4.551505 6.102118 6.661130 7.822890 7.222931 4.519764 5.504787 7.781310 6.466903 6.795835 6.213689 7.477387 6.072824 8.188960 8.703773 9.304987 7.545852 6.810605 6.462157 2.457157 4.999145 0.000000 4.651761 8.112865 5.935489 6.794210 5.083040 3.458521 9.262520 8.302653 5.142499 4.965709 9.753346 9.540090 3.905519 2.161664 3.424257 1.096791 2.179086 6.648439 5.945289 6.384350 7.077160 6.171627 10.135950 9.194065 7.437300 8.566902 5.936359 4.287097 5.657568 5.395210 5.776840 4.058951 9.092998 10.053717 10.694429 10.442865 9.483515 9.814838 4.998624 2.452063 4.340952 0.000000 5.391763 7.969189 6.250829 6.883913 6.374483 3.983655 9.189982 7.707315 6.769092 6.455283 10.042760 8.864021 3.452709 3.454273 2.188165 2.188430 1.094727 7.175890 5.913520 6.223096 7.463673 7.322187 9.879406 9.066501 6.739831 7.788813 7.739991 6.135589 7.053177 6.550304 7.461441 5.760044 9.615068 10.377098 10.980630 9.832883 8.970784 8.864843 4.335174 4.332484 2.524207 2.524163 0.000000 C15H26N2 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 0 0 0 0 208.17389999999995 AuxInfo=1/0/N:11,12,9,10,7,8,17,15,16,13,14,4,3,5,6,2,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,15.3/rA:43NNCCCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s1;s2;s2;s5;s5;s7;s8;s6;s6;s13;s14;s15s16;s3;s3;s4;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6183275 0.2560109 0.1982152 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= 59088 LenC2= 10829 LenP2D= 34406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.89D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 217 217 217 217 218 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -695.318956413750 -695.443961256420 -0.125004842670 -695.673823596624 -0.229862340205 -695.673815720294 0.000007876330 -695.697887348270 -0.024071627976 -695.698294664958 -0.000407316688 -695.698326400143 -0.000031735184 -695.698334113026 -0.000007712883 -695.698388399517 -0.000054286491 -695.698388502467 -0.000000102950 -695.698388767921 -0.000000265454 -695.698388840917 -0.000000072996 -695.698388853008 -0.000000012092 -695.698388853416 -0.000000000408 -695.698388853476 -0.000000000059 -695.698388853476 -0.000000000001 -695.698388853 16 6.918971250825e+02 -4.086587220747e+03 1.462834993662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082525. IVT= 169972 IEndB= 169972 NGot= 2818572288 MDV= 2512034436 LenX= 2512034436 LenY= 2511984711 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= 24753 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311925008. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.14D+02 8.87D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 7.91D+01 1.83D+00. 129 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.63D-01 5.28D-02. 129 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 3.95D-05 4.80D-04. 54 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 5.17D-09 9.62D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 4.76D-13 5.90D-08. 1 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 3.82D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 574 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.068 14.559 200.289 6.082 5.514 123.794 354.570 28.798 349.140 17.567 19.455 200.354 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2552.700S 2017-04-30T12:32:00.000+02:00 -14.00522 -13.98479 -9.94013 -9.93454 -9.92180 -9.91867 -9.91747 -9.91522 -9.89034 -9.89007 -9.88526 -9.88465 -9.88433 -9.88405 -9.88279 -9.88173 -9.88059 -0.85453 -0.83122 -0.75194 -0.70883 -0.68557 -0.68336 -0.65824 -0.65089 -0.62002 -0.61913 -0.56514 -0.55906 -0.55336 -0.52760 -0.50440 -0.49891 -0.45495 -0.43519 -0.42910 -0.42395 -0.41164 -0.40248 -0.39547 -0.38331 -0.37865 -0.37637 -0.36994 -0.36487 -0.35411 -0.34715 -0.34198 -0.33684 -0.33401 -0.32565 -0.31681 -0.31455 -0.30898 -0.30573 -0.30448 -0.30249 -0.29067 -0.28635 -0.28405 -0.27760 -0.23838 -0.20883 -0.16231 -0.14910 -0.02095 -0.00690 0.06585 0.06931 0.07994 0.08956 0.09217 0.09489 0.10568 0.11063 0.11369 0.12301 0.12545 0.12614 0.13560 0.13922 0.13962 0.14489 0.14732 0.15172 0.15560 0.15973 0.16389 0.16832 0.17196 0.17741 0.17925 0.18189 0.18629 0.18761 0.19069 0.19745 0.20493 0.20799 0.21095 0.22341 0.22861 0.23490 0.23598 0.23996 0.25401 0.26455 0.26598 0.27037 0.27638 0.28021 0.28584 0.30038 0.30401 0.30761 0.31603 0.32038 0.32618 0.32974 0.33386 0.34142 0.34877 0.35757 0.36029 0.36640 0.38686 0.38900 0.39605 0.40319 0.40649 0.41538 0.41716 0.42312 0.42705 0.43135 0.43501 0.44362 0.45388 0.45724 0.46507 0.47436 0.48287 0.49098 0.49704 0.51052 0.52901 0.54537 0.55440 0.57588 0.59488 0.61328 0.63973 0.66129 0.67009 0.68528 0.70223 0.73400 0.74462 0.76512 0.80817 0.85123 0.86815 0.87726 0.89636 0.91678 0.92063 0.93526 0.95080 0.96473 0.97063 0.97924 0.98628 0.99143 0.99654 1.01916 1.03647 1.04818 1.05405 1.05624 1.07718 1.08623 1.09776 1.10466 1.11703 1.12140 1.12760 1.12920 1.14860 1.15731 1.16718 1.18546 1.21655 1.22798 1.24772 1.25525 1.26550 1.29624 1.33723 1.36394 1.36708 1.41296 1.48889 1.51750 1.53733 1.60075 22.31750 22.50175 22.51802 22.55601 22.56004 22.57577 22.58463 22.62809 22.63967 22.64321 22.64802 22.65765 22.67233 22.71010 22.80011 31.54603 31.58629 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 40 41 42 43 N N 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 H H H H H H -0.168196 -0.100257 -0.497684 -0.362609 -0.050385 0.441491 -0.324256 -0.316036 -0.682903 -0.694959 -0.672805 -0.676353 -0.366034 -0.344791 -0.241996 -0.252616 -0.275508 0.241954 0.230648 0.226792 0.200621 0.204097 0.203946 0.189681 0.201872 0.190892 0.207118 0.223645 0.225524 0.226360 0.208249 0.233230 0.206243 0.228005 0.207707 0.207732 0.227561 0.207914 0.219601 0.212085 0.215078 0.216039 0.223303 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 N N C C C C C C C C C C C C C C C -0.168196 -0.100257 -0.025081 0.064803 0.153711 0.441491 0.069372 0.076728 -0.026616 -0.027119 -0.030851 -0.033146 -0.146433 -0.132706 -0.026919 -0.036577 -0.052205 0.00000 7.48816222e-01 5.40889566e-01 -1.63093586e-01 2.19068226e+02 1.45586837e+01 2.00289417e+02 6.08221792e+00 5.51418408e+00 1.23793621e+02 -9.6608 -8.9444 -0.0004 0.0002 0.0006 5.4507 23.5537 27.0881 34.3834 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4575 26.6566 34.0638 52.4172 62.7081 80.9042 92.1163 101.7338 144.3493 152.6366 163.3203 180.9977 202.1376 226.0452 236.9935 256.2155 289.2615 291.2752 316.3462 351.3369 376.2196 414.7278 422.9829 426.5983 452.3723 479.2024 501.1145 524.1646 607.4991 619.6468 693.4821 697.8390 750.4384 753.8505 779.0785 794.1555 797.3114 808.8062 848.3750 862.4169 910.0693 911.3148 933.1418 940.3721 951.0177 970.0323 976.3910 986.3096 1024.4374 1030.3902 1063.2930 1069.9390 1074.1202 1083.2730 1084.7585 1108.9845 1133.2168 1134.6230 1138.1481 1168.7057 1174.4315 1194.8612 1202.9682 1206.7391 1240.1135 1278.8023 1286.4898 1290.5369 1315.3142 1317.3113 1324.2447 1335.0716 1359.9036 1364.9836 1375.1765 1378.9928 1380.5592 1385.0090 1386.6901 1397.2676 1414.3665 1449.1605 1460.3736 1461.6064 1462.1923 1468.4463 1472.1710 1474.2739 1475.2852 1480.5189 1485.0381 1487.6410 1490.4950 1491.8539 1504.8000 1573.7958 1619.6551 2851.9009 2860.3496 2892.4909 2980.3401 2980.5264 2984.1310 2984.9106 2991.7793 2998.1514 3017.3283 3026.8035 3033.4303 3056.7929 3072.2903 3075.3450 3076.2262 3081.5947 3090.2807 3092.1427 3096.9201 3104.3163 3117.9958 3124.6769 3153.3637 3164.3131 3190.3223 3.3153 3.4774 3.2643 2.6086 2.7316 2.4299 2.0636 2.2761 2.8213 1.6222 1.3335 1.1671 1.3796 2.4928 1.7358 2.6290 2.2417 2.3520 2.6111 2.6247 2.7367 2.9508 2.8432 3.3232 2.7606 2.6574 2.9722 2.9788 4.0652 4.9178 1.7420 4.1136 2.0391 2.2939 1.2129 1.1671 1.2377 1.2560 2.4811 1.4914 1.5719 1.6158 1.5397 1.8359 1.3476 1.2877 5.3193 2.3660 3.5264 2.2543 1.7424 2.5946 1.8896 2.0969 2.0980 1.8235 2.0531 2.1867 1.9950 1.2222 1.5504 1.9770 1.3972 2.0537 1.6643 1.1406 1.2190 1.2382 1.3890 1.3928 1.3270 1.5245 1.3332 1.3471 2.6232 1.6184 1.3176 1.2318 1.2316 1.2087 1.4526 2.4337 1.0599 1.0513 1.0532 1.0610 1.0504 1.0769 1.0749 1.0739 1.0616 1.1928 1.0737 1.1129 1.9140 5.9615 6.1237 1.0719 1.0714 1.0702 1.0378 1.0755 1.0358 1.0375 1.0410 1.0617 1.0873 1.0892 1.0877 1.1032 1.0983 1.0994 1.0983 1.0993 1.1003 1.1003 1.0989 1.0980 1.0847 1.0897 1.0923 1.0977 1.0922 0.0011 0.0015 0.0022 0.0042 0.0063 0.0094 0.0103 0.0139 0.0346 0.0223 0.0210 0.0225 0.0332 0.0750 0.0574 0.1017 0.1105 0.1176 0.1540 0.1909 0.2282 0.2990 0.2997 0.3563 0.3329 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