Gaussian 09 GINC-KIMIK2072 CBGUSER 000088059 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 242.1686999999999 0 1 AuxInfo=1/0/N:13,19,18,8,11,15,14,16,7,10,17,12,6,9,5,4,3,2,1/CRV:6.3,7.3,8.2,10.3,11.3,12.3,13.3,14.3,15.1,18.1/rA:38OO1NNN1C3CCC3C3CC3CC3C3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s6;s7;s4s10;s8;s9;s12s14;s5s11;s2s4;s1;s17;s7;s7;s8;s8;s10;s11;s11;s13;s13;s13;s14;s15;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9515.inp" -scrdir="/scratch/" chk=000088059.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088059 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 2 2 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 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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 13 14 14 15 17 18 18 18 19 19 19 9 18 17 6 7 8 12 17 32 16 9 10 11 20 21 13 22 23 14 12 24 16 25 26 15 27 28 29 15 30 31 19 33 34 35 36 37 38 1.3629 1.4261 1.2268 1.4122 1.4486 1.4484 1.3952 1.4012 1.018 1.1604 1.3947 1.395 1.525 1.0983 1.096 1.5147 1.0961 1.097 1.3948 1.3948 1.0879 1.4704 1.0966 1.0967 1.3948 1.0943 1.094 1.0948 1.3949 1.0867 1.0811 1.5082 1.0928 1.0951 1.0937 1.0937 1.0935 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 12 12 17 3 3 9 3 3 3 11 11 20 3 3 3 13 13 22 1 1 6 6 6 12 7 7 7 16 16 25 4 4 10 8 8 8 27 27 28 9 9 15 12 12 14 2 2 4 1 1 1 33 33 34 17 17 17 36 36 37 1 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 7 8 8 17 32 32 9 10 10 11 20 21 20 21 21 13 22 23 22 23 23 6 14 14 12 24 24 16 25 26 25 26 26 10 15 15 27 28 29 28 29 29 15 30 30 14 31 31 4 19 19 33 34 35 34 35 35 36 37 38 37 38 38 117.0044 120.3548 120.366 119.276 128.1336 115.2554 116.611 120.5827 119.4197 119.9976 110.8893 109.7021 112.2149 109.6124 109.0748 105.177 111.4875 111.4842 110.0494 109.4581 108.5842 105.5712 120.8961 119.1003 120.0035 119.9988 120.2722 119.7246 111.9518 109.9849 109.9251 109.2935 109.1254 106.4 120.028 119.9694 120.0027 111.2546 111.3838 110.1345 108.4635 107.8488 107.615 119.9996 120.3296 119.6708 119.9978 124.2821 115.7201 127.4411 120.7911 111.7676 108.8093 112.777 108.3301 109.7418 108.457 108.6288 109.7308 109.8237 109.8461 108.9832 109.5369 108.9 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A65 A66 5 5 16 16 11 11 35 35 -1 -2 180.1029 estimate D2E/DX2|estimate D2E/DX2 179.957 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 18 18 9 9 9 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 17 17 32 32 12 12 32 32 3 3 10 10 3 3 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 6 6 6 6 24 24 4 4 10 10 9 9 30 30 2 2 2 4 4 4 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 17 9 9 18 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 19 19 19 19 19 19 6 14 33 34 35 9 10 9 10 11 20 21 11 20 21 13 22 23 13 22 23 10 15 10 15 2 19 2 19 1 14 1 14 12 24 12 24 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 4 15 4 15 14 31 14 31 12 31 12 31 36 37 38 36 37 38 -90.0055 89.9579 119.6559 -2.352 -122.6225 -60.6482 119.3541 119.9998 -59.9979 -89.6491 149.1342 32.607 89.7099 -31.5068 -148.034 -81.6034 41.0578 157.8484 99.0376 -138.3011 -21.5106 -179.9995 0.0032 0.017 -179.9804 0.1866 -179.9991 -179.83 -0.0157 -0.0392 179.9977 179.9584 -0.0046 179.9958 -0.7752 -0.0019 179.2271 -179.7134 -58.0021 58.8307 -58.4439 63.2674 -179.8997 56.2196 177.9309 -65.2363 -57.7098 63.438 -177.2407 178.4747 -60.3775 58.9438 63.694 -175.1582 -55.8369 -179.9491 0.0419 0.0147 -179.9943 -179.999 -0.0016 0.7678 -179.2349 -179.991 0.0133 0.0116 -179.9841 -0.0182 179.9779 179.9908 -0.0132 118.0921 -1.6859 -121.4332 -61.7362 178.4857 58.7384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 228 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10269 LenP2D= 32940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.06D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00312 0.00398 0.00511 0.00602 0.00862 0.00992 0.01246 0.01466 0.01642 0.01711 0.02016 0.02063 0.02110 0.02150 0.02161 0.02194 0.02202 0.02532 0.02969 0.03249 0.03649 0.04417 0.04762 0.05248 0.05502 0.05631 0.05702 0.05783 0.06029 0.06634 0.06766 0.07550 0.08529 0.09536 0.10054 0.10190 0.10772 0.12731 0.12960 0.13977 0.14920 0.15678 0.15845 0.15934 0.15989 0.16014 0.16034 0.16042 0.16107 0.16194 0.16261 0.16422 0.16802 0.17161 0.20175 0.21771 0.22039 0.22401 0.22712 0.23035 0.23135 0.23841 0.24066 0.24678 0.24917 0.25490 0.27688 0.29842 0.30967 0.31765 0.32922 0.33881 0.33999 0.34044 0.34053 0.34078 0.34164 0.34231 0.34292 0.34321 0.34355 0.34393 0.34435 0.34687 0.34713 0.35073 0.35167 0.35305 0.35708 0.36839 0.37563 0.37877 0.38902 0.41617 0.42609 0.43781 0.44786 0.45307 0.45874 0.46376 0.47178 0.48841 0.50788 0.51409 0.62411 0.88796 1.22526 RFO step: Lambda=-1.35314902D-07. 1 2 3 0.00145212 0.00000226 0.00000000 0.00000168 0.00000022 0.00000022 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 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 2.68660 2.79791 2.39296 2.69792 2.79474 2.80104 2.69826 2.63980 1.93138 2.25648 2.71306 2.68395 2.96733 2.08788 2.08192 2.91362 2.10747 2.08945 2.65824 2.68220 2.07225 2.77737 2.09210 2.09061 2.67949 2.08605 2.08525 2.08917 2.66442 2.06905 2.06011 2.88826 2.09046 2.09087 2.08023 2.08587 2.08528 2.08671 1.98950 2.05016 2.08073 2.01732 2.24611 2.01289 2.02418 2.11128 2.12762 2.04422 1.96128 1.90072 1.90491 1.90465 1.90097 1.89005 1.96971 1.96086 1.86211 1.91781 1.89881 1.84871 2.12824 2.05265 2.10189 2.12854 2.08095 2.07336 1.95392 1.92420 1.90472 1.89563 1.90717 1.87654 2.03980 2.14658 2.09671 1.92456 1.95030 1.92451 1.88295 1.89253 1.88737 2.13026 2.05101 2.10168 2.06308 2.09380 2.12616 2.16086 2.12294 1.99938 1.93533 1.92131 1.84252 1.91698 1.92761 1.91900 1.90048 1.89992 1.99342 1.86990 1.89754 1.89876 3.11468 3.16269 -1.26033 1.91163 1.04503 -1.07989 3.13299 -0.90247 2.25032 2.79707 -0.33333 -1.31387 2.85691 0.79678 1.28985 -0.82256 -2.88269 -1.17251 1.00764 3.02620 2.51690 -1.58613 0.43243 -3.13607 -0.00947 0.00345 3.13005 -0.00714 3.13203 3.13655 -0.00747 -0.01820 3.09218 3.11272 -0.06009 -3.12432 -0.01083 0.02806 3.14154 -3.08380 -0.97149 1.08584 -0.97365 1.13866 -3.08720 1.08647 -3.08440 -1.02707 -1.05169 1.04242 -3.14111 3.02810 -1.16098 0.93867 1.01144 3.10554 -1.07799 -3.12364 -0.00557 0.04784 -3.11728 -3.13826 0.01788 0.03132 -3.09573 3.12511 0.00126 -0.03194 3.12739 -0.00058 3.12292 -3.11798 0.00552 1.04379 -0.98925 -3.11491 -2.09544 2.15470 0.02905 0.00006 -0.00003 -0.00010 -0.00002 -0.00004 -0.00002 -0.00001 0.00009 0.00000 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00005 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0.00013 0.00012 -0.00014 -0.00011 -0.00016 -0.00192 -0.00189 -0.00194 0.00231 0.00233 0.00183 0.00185 -0.00053 -0.00118 -0.00005 -0.00069 -0.00029 -0.00025 -0.00033 -0.00029 0.00016 -0.00017 0.00021 -0.00013 0.00017 0.00020 0.00017 0.00042 0.00044 0.00041 0.00019 0.00021 0.00018 0.00030 0.00033 0.00035 0.00039 0.00042 0.00044 0.00037 0.00039 0.00042 0.00023 0.00007 0.00019 0.00003 0.00000 -0.00002 0.00033 0.00031 -0.00012 0.00002 -0.00010 0.00004 0.00001 -0.00012 0.00018 0.00004 0.00187 0.00149 0.00141 0.00250 0.00212 0.00204 2.68673 2.79778 2.39282 2.69776 2.79451 2.80093 2.69822 2.64008 1.93138 2.25648 2.71311 2.68402 2.96742 2.08790 2.08193 2.91368 2.10750 2.08947 2.65818 2.68217 2.07224 2.77734 2.09210 2.09061 2.67950 2.08605 2.08525 2.08913 2.66440 2.06906 2.06009 2.88839 2.09048 2.09087 2.08027 2.08586 2.08526 2.08669 1.98941 2.05063 2.08097 2.01750 2.24619 2.01285 2.02415 2.11150 2.12750 2.04413 1.96122 1.90099 1.90495 1.90456 1.90094 1.88991 1.96977 1.96072 1.86215 1.91788 1.89877 1.84871 2.12820 2.05263 2.10196 2.12857 2.08096 2.07332 1.95399 1.92418 1.90471 1.89562 1.90714 1.87653 2.03979 2.14660 2.09670 1.92455 1.95035 1.92440 1.88295 1.89255 1.88742 2.13023 2.05106 2.10165 2.06310 2.09386 2.12609 2.16087 2.12314 1.99917 1.93533 1.92132 1.84263 1.91696 1.92756 1.91895 1.90031 1.90026 1.99302 1.87013 1.89749 1.89884 3.11479 3.16298 -1.26117 1.91075 1.04553 -1.07937 3.13349 -0.90137 2.25146 2.79643 -0.33392 -1.31538 2.85537 0.79522 1.29002 -0.82243 -2.88257 -1.17265 1.00753 3.02604 2.51498 -1.58802 0.43049 -3.13375 -0.00713 0.00528 3.13190 -0.00767 3.13086 3.13650 -0.00816 -0.01849 3.09194 3.11239 -0.06038 -3.12416 -0.01100 0.02826 3.14142 -3.08363 -0.97129 1.08600 -0.97324 1.13910 -3.08679 1.08666 -3.08419 -1.02689 -1.05139 1.04275 -3.14076 3.02849 -1.16056 0.93911 1.01180 3.10594 -1.07757 -3.12341 -0.00550 0.04803 -3.11725 -3.13825 0.01786 0.03165 -3.09542 3.12499 0.00127 -0.03204 3.12742 -0.00057 3.12280 -3.11781 0.00556 1.04566 -0.98776 -3.11349 -2.09294 2.15683 0.03109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000017 0.005615 0.001452 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.992458e-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 1 1 2 3 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 13 13 14 14 15 17 18 18 18 19 19 19 9 18 17 6 7 8 12 17 32 16 9 10 11 20 21 13 22 23 14 12 24 16 25 26 15 27 28 29 15 30 31 19 33 34 35 36 37 38 1.4217 1.4806 1.2663 1.4277 1.4789 1.4822 1.4279 1.3969 1.022 1.1941 1.4357 1.4203 1.5702 1.1049 1.1017 1.5418 1.1152 1.1057 1.4067 1.4194 1.0966 1.4697 1.1071 1.1063 1.4179 1.1039 1.1035 1.1055 1.4099 1.0949 1.0902 1.5284 1.1062 1.1064 1.1008 1.1038 1.1035 1.1042 -DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-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 9 6 6 7 12 12 17 3 3 9 3 3 3 11 11 20 3 3 3 13 13 22 1 1 6 6 6 12 7 7 7 16 16 25 4 4 10 8 8 8 27 27 28 9 9 15 12 12 14 2 2 4 1 1 1 33 33 34 17 17 17 36 36 37 1 3 3 3 4 4 4 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 7 8 8 17 32 32 9 10 10 11 20 21 20 21 21 13 22 23 22 23 23 6 14 14 12 24 24 16 25 26 25 26 26 10 15 15 27 28 29 28 29 29 15 30 30 14 31 31 4 19 19 33 34 35 34 35 35 36 37 38 37 38 38 113.99 117.4657 119.2172 115.5839 128.6928 115.3303 115.9769 120.9677 121.9039 117.1255 112.373 108.9031 109.1436 109.1285 108.9174 108.2918 112.8563 112.3491 106.6908 109.8825 108.7939 105.923 121.9393 117.6081 120.4295 121.9563 119.2299 118.7947 111.9511 110.2485 109.1324 108.6116 109.2729 107.5177 116.8719 122.99 120.1326 110.269 111.7438 110.2662 107.8853 108.434 108.1385 122.0548 117.514 120.4173 118.2059 119.9659 121.8201 123.8079 121.6357 114.5563 110.8862 110.0827 105.5688 109.8348 110.444 109.9505 108.8892 108.8572 114.2145 107.1372 108.7208 108.7909 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A65 5 16 11 35 -1 178.4582 -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 18 18 9 9 9 7 7 8 8 6 6 6 8 8 8 6 6 6 7 7 7 17 17 32 32 12 12 32 32 3 3 10 10 3 3 9 9 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 1 1 6 6 6 6 24 24 4 4 10 10 9 9 30 30 2 2 2 4 4 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 17 17 17 17 17 9 9 18 18 18 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 17 17 17 17 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 19 19 19 19 19 6 14 33 34 35 9 10 9 10 11 20 21 11 20 21 13 22 23 13 22 23 10 15 10 15 2 19 2 19 1 14 1 14 12 24 12 24 16 25 26 16 25 26 16 25 26 27 28 29 27 28 29 27 28 29 15 30 15 30 4 15 4 15 14 31 14 31 12 31 12 31 36 37 38 36 37 -72.2114 109.5286 59.8758 -61.873 179.5069 -51.7075 128.9338 160.2601 -19.0986 -75.2789 163.689 45.6521 73.9031 -47.129 -165.1659 -67.1801 57.7337 173.3884 144.2079 -90.8783 24.7764 -179.6834 -0.5424 0.1974 179.3384 -0.4089 179.4524 179.711 -0.4278 -1.0428 177.169 178.3455 -3.4426 -179.0103 -0.6206 1.6075 179.9972 -176.6889 -55.6621 62.2139 -55.7863 65.2406 -176.8835 62.2502 -176.723 -58.847 -60.2573 59.7262 -179.9725 173.4972 -66.5193 53.782 57.9511 177.9346 -61.7642 -178.9715 -0.3192 2.741 -178.6068 -179.8088 1.0242 1.7947 -177.3723 179.0557 0.0721 -1.8303 179.1862 -0.0334 178.9303 -178.6473 0.3164 59.8048 -56.68 -178.471 -120.0598 123.4554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.1686999999999 AuxInfo=1/0/N:13,19,18,8,11,15,14,16,7,10,17,12,6,9,5,4,3,2,1/CRV:6.3,7.3,8.2,10.3,11.3,12.3,13.3,14.3,15.1,18.1/rA:38OO1NNN1C3CCC3C3CC3CC3C3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s6;s7;s4s10;s8;s9;s12s14;s5s11;s2s4;s1;s17;s7;s7;s8;s8;s10;s11;s11;s13;s13;s13;s14;s15;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.514303 0.000000 2.813420 6.695546 0.000000 5.547629 2.357647 4.840448 0.000000 5.928274 10.046054 4.852444 8.353835 0.000000 2.398929 5.349248 1.412176 3.691052 5.669733 0.000000 3.038146 7.653402 1.448568 5.885645 3.500333 2.481960 0.000000 3.893963 7.356648 1.448446 5.347102 5.669487 2.481993 2.499686 0.000000 1.362893 5.267730 2.437970 4.184866 6.148991 1.394727 3.110810 3.556614 0.000000 3.667182 4.390023 2.423941 2.416550 6.391889 1.394976 3.540294 3.086480 2.415924 0.000000 4.331525 7.891115 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13213 0.85961 0.92629 0.89487 1.19020 1.04767 1.25822 0.34515 0.20548 0.42789 1.13246 0.85924 0.97265 0.84244 1.26735 1.08671 1.05197 0.39523 0.33406 0.27840 1.15895 0.83133 0.78953 0.73582 0.94570 1.25090 0.94158 0.06674 0.45690 0.05861 1.15911 0.83112 0.82321 0.73886 0.98812 1.08646 1.06223 0.10901 0.34631 0.30644 1.16036 0.82967 0.94770 0.72384 0.98920 0.85595 0.90007 0.17953 0.21019 0.19791 1.17431 0.81388 0.75943 0.31801 0.85915 0.87061 0.87858 -0.14094 0.06387 -0.01332 1.17427 0.81421 0.73308 0.63844 0.85680 0.85336 0.94599 0.12245 0.06407 0.23976 1.17428 0.81421 0.73496 0.61341 0.95620 0.90209 0.79822 0.20271 0.10128 0.09866 1.17430 0.81385 0.76659 0.28242 0.84264 0.84597 0.90088 0.00808 0.12400 0.04579 1.17424 0.81396 0.74210 0.54956 0.91826 0.86227 0.89016 0.18308 0.26181 0.25748 1.17423 0.81413 0.73339 0.61605 0.88238 0.90348 0.92130 0.13605 0.06987 0.16196 1.17431 0.81399 0.76636 0.26220 0.87232 0.84879 0.89185 -0.12871 0.01741 -0.06811 1.17422 0.81428 0.72962 0.66270 0.92474 0.87780 0.92505 0.22451 0.11126 0.20602 1.17435 0.81394 0.75092 0.56237 0.91642 0.84905 0.87039 0.02484 0.20065 0.20510 1.17427 0.81405 0.74755 0.55639 0.96349 0.83672 0.85972 0.13585 0.13796 0.14859 1.17463 0.81376 0.78459 0.32002 0.88956 0.80989 0.83113 0.15691 0.19948 0.18886 1.17450 0.81417 0.79264 0.21897 0.85508 0.82043 0.82748 0.09941 0.10224 0.08717 1.17431 0.81432 0.75023 0.66610 0.97154 0.75447 0.93332 0.19026 0.08348 0.17683 1.17415 0.81425 0.72707 0.71529 0.92864 0.91063 0.92187 0.23070 0.18647 0.20755 0.51909 0.25688 0.51346 0.19810 0.52200 0.25685 0.52089 0.26699 0.51878 0.24088 0.51019 0.24610 0.50810 0.22913 0.51520 0.27150 0.51615 0.26497 0.51434 0.27200 0.51614 0.23312 0.51027 0.17637 0.50066 0.19073 0.52097 0.25239 0.51744 0.27287 0.51904 0.25067 0.51012 0.25257 0.50755 0.22341 0.51064 0.25609 -2.0809 1.0276 6.2204 6.6392 -142.7549 -108.3360 -112.7874 24.3410 2.4269 -10.0987 -21.4621 12.9567 8.5054 24.3410 2.4269 -10.0987 -104.9553 30.5465 -5.6021 -55.6230 47.8102 106.6976 -15.4720 1.9204 5.1572 -13.9008 -6982.1465 -1833.7811 -1026.7321 598.4423 22.0711 116.8704 -81.6898 20.5430 -19.5631 -1479.3300 -1241.2271 -493.6888 -190.8522 71.6701 1.9518 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 0 242.1686999999999 AuxInfo=1/0/N:13,19,18,8,11,15,14,16,7,10,17,12,6,9,5,4,3,2,1/CRV:6.3,7.3,8.2,10.3,11.3,12.3,13.3,14.3,15.1,18.1/rA:38OO1NNN1C3CCC3C3CC3CC3C3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s6;s7;s4s10;s8;s9;s12s14;s5s11;s2s4;s1;s17;s7;s7;s8;s8;s10;s11;s11;s13;s13;s13;s14;s15;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.644900 0.000000 2.922548 6.781753 0.000000 5.673908 2.350191 4.914271 0.000000 5.598314 10.101302 4.938882 8.568957 0.000000 2.498394 5.424888 1.427679 3.751863 5.669280 0.000000 2.964082 7.749252 1.478913 6.015556 3.546003 2.484570 0.000000 4.358597 7.284222 1.482248 5.141074 5.588006 2.510224 2.505493 0.000000 1.421688 5.349372 2.491755 4.253132 5.949210 1.435690 3.057679 3.812970 0.000000 3.760514 4.389334 2.489727 2.425988 6.573461 1.420283 3.653233 2.932568 2.436763 0.000000 4.032464 7.808984 2.533914 6.058370 2.663439 3.202954 1.570246 3.193696 3.873480 3.972591 0.000000 4.247290 2.994777 3.794675 1.427857 7.544295 2.483080 4.841780 4.343801 2.827268 1.419357 5.066574 0.000000 4.901345 7.330174 2.519850 5.238343 7.055820 3.148858 3.777503 1.541823 4.315062 3.340692 4.693365 4.577657 0.000000 2.419400 4.276832 3.774397 3.760823 6.970146 2.466915 4.381856 4.963022 1.406678 2.797164 4.952063 2.426578 5.324913 0.000000 3.734054 2.911847 4.310457 2.500807 7.720679 2.883035 5.146424 5.206951 2.464132 2.458797 5.487542 1.417925 5.462914 1.409950 0.000000 4.787835 9.043389 3.827143 7.425898 1.194078 4.540624 2.520148 4.484401 4.955211 5.399965 1.469719 6.413163 5.974067 6.005949 6.679799 0.000000 6.667316 1.266300 6.254975 1.396922 9.726789 5.014816 7.311261 6.534454 5.277326 3.769875 7.306897 2.546369 6.563280 4.478129 3.074797 8.618602 0.000000 1.480589 7.460540 3.252208 6.413653 6.391336 3.170676 3.479544 4.451217 2.434127 4.433996 4.877521 5.037718 4.623176 3.416049 4.636323 5.621849 7.438957 0.000000 8.076793 2.443325 7.313098 2.462114 10.731331 6.208632 8.410300 7.341221 6.665147 4.848841 8.288338 3.850580 7.292743 5.970749 4.579658 9.614586 1.528401 8.802713 0.000000 3.681940 8.753940 2.113439 6.935970 3.563091 3.386081 1.104860 2.667144 3.981836 4.533594 2.196224 5.801559 3.834242 5.358274 6.155833 2.739798 8.267536 3.834282 9.313776 0.000000 2.160704 7.734633 2.114137 6.270942 3.633185 2.662346 1.101707 3.422357 2.667883 3.991564 2.191152 4.966992 4.503910 3.954882 4.959723 2.784979 7.473381 2.839122 8.704315 1.788448 0.000000 5.016685 6.969302 2.167466 4.709613 5.702297 2.832113 3.059767 1.115223 4.249704 2.786546 3.215617 4.150766 2.188721 5.223890 5.216104 4.565052 6.096063 5.338477 6.747172 3.374237 4.030552 0.000000 4.850286 8.359120 2.088305 6.213237 5.184543 3.395529 2.506323 1.105689 4.572354 3.985211 3.162979 5.402713 2.167535 5.830692 6.204508 4.200143 7.609430 4.836443 8.388448 2.217440 3.516311 1.772810 0.000000 4.664453 4.873891 2.722285 2.611954 6.732746 2.177331 3.924117 2.589781 3.436273 1.096586 4.075119 2.171744 2.980622 3.893359 3.442965 5.539496 4.005387 5.221224 4.778472 4.664605 4.516095 2.107403 3.633329 0.000000 4.889419 7.993885 2.771018 6.039738 3.198254 3.567239 2.212379 2.884322 4.540049 4.051824 1.107091 5.244585 4.422936 5.594662 5.921140 2.103406 7.330453 5.611298 8.140988 2.573252 3.108903 2.628781 2.757270 3.851108 0.000000 3.866958 6.950534 2.803370 5.362501 3.212397 2.946933 2.197338 3.636918 3.477119 3.523683 1.106302 4.392795 5.056139 4.313152 4.734790 2.111239 6.518844 4.968798 7.539171 3.102807 2.509133 3.498919 3.899264 3.766587 1.785181 0.000000 4.731873 7.956140 2.790058 6.018947 7.227241 3.525499 3.883414 2.185186 4.430188 4.030845 5.072622 5.209909 1.103890 5.524278 5.880935 6.224661 7.307773 4.137746 8.138967 3.757483 4.456669 3.104264 2.493614 3.896445 4.960865 5.532324 0.000000 4.804843 6.392872 2.808384 4.381436 7.630060 2.901556 4.246426 2.203500 3.991366 2.773552 5.118763 3.805494 1.103466 4.765139 4.718155 6.496105 5.643643 4.603914 6.385810 4.538506 4.833355 2.592721 3.100315 2.499354 4.929614 5.256726 1.784488 0.000000 5.995035 7.952074 3.467956 5.770270 7.646815 4.145009 4.609595 2.186385 5.381177 4.129251 5.351255 5.332293 1.105539 6.345594 6.354863 6.591172 7.066703 5.699638 7.594995 4.538458 5.444012 2.489727 2.519308 3.525690 4.879403 5.776039 1.792371 1.788691 0.000000 2.587493 4.739772 4.634057 4.670032 7.392550 3.441882 5.051277 5.914030 2.144888 3.891611 5.658349 3.428155 6.257228 1.094895 2.179435 6.541454 5.183591 3.543409 6.708501 5.987592 4.421105 6.249691 6.714591 4.987921 6.419260 5.017171 6.333096 5.720097 7.308519 0.000000 4.609074 2.201245 5.400527 2.751577 8.620947 3.973146 6.205295 6.268061 3.456569 3.445683 6.475399 2.177876 6.457044 2.190267 1.090163 7.616684 2.790801 5.498239 4.308458 7.227228 5.965035 6.224431 7.280225 4.338828 6.913210 5.649487 6.877710 5.639930 7.311249 2.539150 0.000000 6.152533 3.222255 4.886692 1.022041 8.570488 3.949207 6.036385 4.823012 4.745629 2.529935 6.002606 2.081357 4.891277 4.507926 3.379298 7.406104 2.060742 6.817267 2.524187 6.873403 6.463571 4.236405 5.864657 2.263742 5.798596 5.411363 5.792503 4.092699 5.252748 5.494698 3.754615 0.000000 2.140960 7.692629 2.629410 6.344084 6.229997 2.928753 3.030675 3.602368 2.724885 4.185887 4.552999 5.042166 3.680428 3.916255 4.949504 5.395823 7.491618 1.106221 8.748968 3.195303 2.717640 4.590664 3.910166 4.782563 5.120923 4.825779 3.103816 3.824286 4.720473 4.297670 5.908576 6.587995 0.000000 2.131053 7.129907 3.946858 6.309515 7.446930 3.583776 4.438751 5.037299 2.727785 4.625468 5.797953 4.994872 4.930401 3.332423 4.463512 6.639454 7.208168 1.106441 8.585795 4.842456 3.859286 5.889510 5.558931 5.469616 6.481547 5.778956 4.426067 4.700960 5.994924 3.335558 5.197825 6.793877 1.810676 0.000000 2.068531 8.427056 4.024059 7.455528 6.349892 4.121764 3.898218 5.224192 3.332841 5.447849 5.277477 6.058586 5.481381 4.261342 5.571613 5.758563 8.462586 1.100812 9.850407 4.076768 3.101108 6.150974 5.428163 6.220201 6.098452 5.460107 4.894308 5.587885 6.521436 4.195502 6.386448 7.870851 1.812790 1.807532 0.000000 8.654713 2.760909 7.975420 3.180708 10.984393 6.858392 8.953825 8.064548 7.258212 5.528628 8.669344 4.496333 8.166443 6.494779 5.104217 9.915810 2.155617 9.508152 1.103793 9.899569 9.222261 7.403145 9.081575 5.478769 8.531612 7.839873 9.039387 7.311442 8.478261 7.168761 4.726365 3.286340 9.511473 9.338531 10.522141 0.000000 8.662240 2.741284 8.017212 3.201081 11.684933 6.889888 9.194376 8.023531 7.272515 5.561333 9.198240 4.518807 7.791331 6.509366 5.122347 10.553583 2.154974 9.273332 1.103482 10.073728 9.457490 7.504880 9.092145 5.526860 9.068945 8.478445 8.576297 6.811909 8.066807 7.175570 4.737978 3.315046 9.234114 8.936909 10.334129 1.775904 0.000000 8.221514 3.368387 7.060964 2.575576 10.515034 6.118936 8.191311 6.879821 6.800850 4.704445 8.026608 3.993895 6.810759 6.320325 4.998209 9.380442 2.222567 8.890908 1.104240 9.022325 8.619284 6.190867 7.884991 4.387364 7.739571 7.372097 7.734400 5.968551 6.975950 7.175609 4.948819 2.183063 8.702365 8.753515 9.954961 1.794464 1.794999 0.000000 0.5177657 0.1850943 0.1787024 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= 220 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 59109 LenC2= 10279 LenP2D= 32837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.035314352997 -858.016632928117 0.018681424880 -858.263690575452 -0.247057647335 -858.324223771420 -0.060533195968 -858.410602436925 -0.086378665505 -858.412843946183 -0.002241509258 -858.413863684665 -0.001019738483 -858.414021267852 -0.000157583187 -858.414039964040 -0.000018696188 -858.414142604282 -0.000102640242 -858.414142773325 -0.000000169042 -858.414143003787 -0.000000230462 -858.414143114658 -0.000000110871 -858.414143136817 -0.000000022159 -858.414143138928 -0.000000002111 -858.414143139107 -0.000000000180 -858.414143139130 -0.000000000022 -858.414143139150 -0.000000000020 -858.414143139 18 8.555235859159e+02 -4.825661636993e+03 1.699298794639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.18692771e-01 4.04285873e-01 2.44728333e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 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 0.024207372 -0.004852196 -0.021016645 -0.009708424 0.032409350 -0.040357889 0.002016249 -0.003635986 -0.006331735 -0.009089618 -0.006060597 0.003940330 0.058713576 -0.024757009 -0.038988524 0.015160668 -0.010767027 0.015257541 0.003100093 0.013902143 -0.002242011 0.002076875 -0.002841449 0.004850372 -0.019073955 0.000415797 -0.008199785 -0.006407008 -0.005397987 0.005294040 0.007014973 -0.014917541 -0.003261672 -0.009180412 0.003048942 -0.003142342 0.001373417 0.009989374 0.009608352 -0.002500332 -0.003199366 -0.000709223 -0.001960478 0.017643591 -0.021541160 -0.057581608 0.020530647 0.039166811 0.009328343 -0.027877294 0.034827835 0.007046272 0.018174405 0.001953981 -0.003581504 -0.003748302 0.003529143 0.005718602 0.001417699 0.002839026 -0.004407311 0.003976433 -0.004146305 -0.006895222 -0.002853549 0.003152806 0.005427625 -0.005510860 0.000441829 0.003091153 -0.003941604 0.004451044 0.001911931 -0.002572890 0.006041543 -0.004957541 -0.001577775 -0.003552054 0.005024694 0.001902190 -0.003578396 -0.005118579 0.003069916 -0.002419571 0.001398952 0.003214390 0.008156444 0.001558890 0.003834455 -0.003898671 -0.009478385 -0.005679903 0.003176126 -0.002604781 -0.003184563 0.002772864 0.006569144 0.001892029 0.005028271 -0.004607336 0.000662265 0.005020256 0.000049786 0.006680508 -0.005213063 0.000422269 -0.008549395 0.002036304 -0.002635179 0.000567017 -0.001682322 -0.001423209 -0.001405856 0.008736454 0.058713576 0.013623466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -858.443533835454 -858.443642886899 -0.000109051446 -858.443730957492 -0.000088070593 -858.443729440342 0.000001517151 -858.443731573474 -0.000002133133 -858.443731561680 0.000000011794 -858.443731644283 -0.000000082603 -858.443731651234 -0.000000006951 -858.443731651953 -0.000000000719 -858.443731652001 -0.000000000047 -858.443731651960 0.000000000041 -858.443731652 11 8.541515810291e+02 -4.793704699050e+03 1.684079084623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 402653184 MDV= 61701200 LenX= 61701200 LenY= 61648775 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.781345 -18.741169 -14.051392 -14.028299 -14.012778 -10.014241 -9.961124 -9.957673 -9.956781 -9.948910 -9.948406 -9.947048 -9.946975 -9.943550 -9.916708 -9.912359 -9.908434 -9.901553 -9.900839 -0.955863 -0.954669 -0.875820 -0.868678 -0.835191 -0.774882 -0.730604 -0.707017 -0.696525 -0.676743 -0.664474 -0.628759 -0.602860 -0.591125 -0.566905 -0.553582 -0.513420 -0.493116 -0.476100 -0.466024 -0.457060 -0.441972 -0.433294 -0.423928 -0.414310 -0.411441 -0.409836 -0.403985 -0.389452 -0.388365 -0.381598 -0.377069 -0.361789 -0.359110 -0.354140 -0.348711 -0.345409 -0.338338 -0.325449 -0.322371 -0.319419 -0.300426 -0.297990 -0.292215 -0.287476 -0.271547 -0.247332 -0.227835 -0.208782 -0.200374 -0.178940 -0.055092 -0.042499 -0.014991 -0.009342 -0.002350 0.030252 0.044799 0.058495 0.064555 0.075366 0.091361 0.094382 0.101178 0.102288 0.109706 0.112628 0.123061 0.127275 0.130901 0.138993 0.140440 0.150745 0.157983 0.159392 0.160147 0.162532 0.169946 0.171723 0.175875 0.176529 0.183792 0.185018 0.193344 0.206551 0.215127 0.216199 0.226923 0.233224 0.236667 0.240570 0.244649 0.260538 0.264267 0.275768 0.283314 0.285187 0.291509 0.296702 0.304118 0.304720 0.315271 0.317272 0.324017 0.329185 0.334553 0.337686 0.343951 0.356291 0.370940 0.375987 0.381587 0.387415 0.390933 0.405558 0.411948 0.420020 0.425444 0.432741 0.437936 0.446717 0.453113 0.470534 0.477087 0.490001 0.497260 0.507025 0.515512 0.524181 0.547058 0.554736 0.569929 0.590087 0.604512 0.607178 0.622497 0.631184 0.640513 0.648164 0.666293 0.680981 0.725805 0.740125 0.770949 0.781654 0.792556 0.799874 0.817433 0.821548 0.845577 0.872402 0.875355 0.887971 0.900705 0.909964 0.925856 0.947768 0.952530 0.958904 0.963238 1.001647 1.020150 1.034100 1.045760 1.047716 1.055080 1.058788 1.087389 1.091696 1.103384 1.111290 1.128900 1.132216 1.154174 1.162407 1.176086 1.191471 1.205142 1.211897 1.246052 1.286442 1.304098 1.324278 1.353668 1.400741 1.426684 1.486588 1.590170 1.679669 1.747059 22.301340 22.406313 22.443545 22.516849 22.522374 22.563978 22.578914 22.601874 22.602983 22.625051 22.645185 22.663016 22.718704 22.783751 31.484086 31.486308 31.573894 41.540237 41.559837 29.117556 29.117454 22.044791 22.047540 22.047992 15.958826 15.956414 15.955753 15.955647 15.949781 15.959098 15.958522 15.956236 15.958559 15.953154 15.955201 15.953961 15.956786 15.954128 2.447095 2.487952 1.840942 2.081220 2.213421 1.597640 1.491224 1.580427 1.576667 1.560624 1.622809 1.632207 1.516353 1.453369 1.708535 1.470929 1.593930 1.329272 1.242177 1.590472 1.387731 1.281895 1.361997 1.230625 1.253120 1.121186 1.327967 1.265649 1.332257 1.232142 1.185730 1.318904 1.277962 1.177028 1.253008 2.081823 1.222548 1.274192 1.244626 1.403795 1.280037 1.921121 1.780421 1.513860 1.430432 1.785953 1.348366 2.171216 2.373079 1.757160 1.685293 1.812431 1.503969 1.837997 1.724424 1.950953 1.425075 1.710333 1.266405 1.081327 1.567367 1.390055 1.569337 1.259929 1.351896 1.309836 1.440079 1.334085 1.161505 1.517387 1.326690 1.207674 1.160673 1.631937 1.216970 0.974902 1.090141 1.367794 1.401490 1.611011 1.387467 1.453293 1.503405 1.562456 1.508845 1.752469 1.388120 1.549273 1.619082 1.590288 1.342911 1.265972 1.449401 1.535574 1.302547 1.495163 1.605625 1.957922 1.940786 1.795499 1.645788 1.504695 1.744480 1.452059 1.823382 1.883869 1.872563 1.977081 1.705322 1.725029 1.605153 2.208776 1.916494 2.594725 2.108626 1.843054 1.697576 2.021057 2.003610 1.779308 1.703878 1.987931 2.073540 1.777039 2.444239 2.268535 2.255268 1.999991 2.154204 1.719260 2.084669 2.153652 2.163312 2.402631 2.684873 2.205469 2.349033 1.982426 2.214987 2.259728 2.294597 2.416602 2.473594 2.657553 2.514025 2.584053 2.544690 3.259497 3.228547 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0.000070130 0.000038266 0.000009933 -0.000045172 0.000058215 0.000067852 0.000011918 0.000036064 -0.000007014 -0.000089986 -0.000027846 0.000017261 -0.000024670 -0.000010823 0.000008130 0.000024820 -0.000009688 0.000000259 0.000002778 -0.000032382 0.000004612 -0.000003083 0.000015281 0.000011671 0.000027038 0.000003459 -0.000005993 0.000003641 0.000007833 0.000014290 -0.000021780 -0.000000867 -0.000014135 -0.000110745 0.000018348 -0.000133077 -0.000018523 -0.000032296 -0.000016010 -0.000038944 0.000011522 0.000047271 0.000017805 -0.000000676 -0.000023229 0.000002635 -0.000006495 -0.000007930 -0.000010435 -0.000022621 -0.000013675 0.000009366 0.000001638 0.000001770 0.000001012 -0.000007833 -0.000008575 -0.000000279 0.000003181 -0.000002743 -0.000000396 -0.000001313 -0.000007525 0.000000287 -0.000000027 -0.000004738 0.000004039 0.000006086 0.000004763 0.000011705 -0.000007261 -0.000013495 -0.000009481 0.000000186 0.000001006 0.000001364 0.000011656 0.000003315 -0.000005576 0.000024081 0.000016888 -0.000004328 0.000004237 0.000003800 -0.000002132 0.000002204 -0.000004284 0.000003384 0.000008339 -0.000006022 0.000019559 -0.000009616 -0.000011657 -0.000003628 -0.000013753 0.000016818 0.000020359 0.000004109 -0.000017137 242.1686999999999 AuxInfo=1/0/N:13,19,18,8,11,15,14,16,7,10,17,12,6,9,5,4,3,2,1/CRV:6.3,7.3,8.2,10.3,11.3,12.3,13.3,14.3,15.1,18.1/rA:38OO1NNN1C3CCC3C3CC3CC3C3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s6;s7;s4s10;s8;s9;s12s14;s5s11;s2s4;s1;s17;s7;s7;s8;s8;s10;s11;s11;s13;s13;s13;s14;s15;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000088059 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.1686999999999 0 1 AuxInfo=1/0/N:13,19,18,8,11,15,14,16,7,10,17,12,6,9,5,4,3,2,1/CRV:6.3,7.3,8.2,10.3,11.3,12.3,13.3,14.3,15.1,18.1/rA:38OO1NNN1C3CCC3C3CC3CC3C3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s6;s7;s4s10;s8;s9;s12s14;s5s11;s2s4;s1;s17;s7;s7;s8;s8;s10;s11;s11;s13;s13;s13;s14;s15;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11164.inp" -scrdir="/scratch/" chk=000088059-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088059 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 16 16 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 2 2 2 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 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| 0.000272 0.000067 0.052780 0.012856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.547143e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1397.0302741154 228 532 228 70 70 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 38 38 38 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 0 242.1686999999999 AuxInfo=1/0/N:13,19,18,8,11,15,14,16,7,10,17,12,6,9,5,4,3,2,1/CRV:6.3,7.3,8.2,10.3,11.3,12.3,13.3,14.3,15.1,18.1/rA:38OO1NNN1C3CCC3C3CC3CC3C3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s6;s7;s4s10;s8;s9;s12s14;s5s11;s2s4;s1;s17;s7;s7;s8;s8;s10;s11;s11;s13;s13;s13;s14;s15;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.644900 0.000000 2.922548 6.781753 0.000000 5.673908 2.350191 4.914270 0.000000 5.598313 10.101301 4.938882 8.568956 0.000000 2.498394 5.424887 1.427679 3.751863 5.669280 0.000000 2.964082 7.749252 1.478912 6.015556 3.546004 2.484569 0.000000 4.358598 7.284221 1.482248 5.141074 5.588006 2.510225 2.505493 0.000000 1.421688 5.349371 2.491755 4.253132 5.949210 1.435690 3.057679 3.812970 0.000000 3.760514 4.389333 2.489728 2.425987 6.573461 1.420283 3.653232 2.932568 2.436763 0.000000 4.032464 7.808983 2.533914 6.058369 2.663439 3.202954 1.570247 3.193696 3.873480 3.972591 0.000000 4.247290 2.994777 3.794675 1.427856 7.544295 2.483080 4.841780 4.343801 2.827269 1.419357 5.066574 0.000000 4.901345 7.330174 2.519850 5.238342 7.055821 3.148859 3.777503 1.541823 4.315062 3.340693 4.693365 4.577657 0.000000 2.419400 4.276832 3.774397 3.760822 6.970145 2.466915 4.381856 4.963022 1.406678 2.797164 4.952063 2.426578 5.324913 0.000000 3.734055 2.911846 4.310457 2.500807 7.720679 2.883035 5.146425 5.206951 2.464133 2.458798 5.487542 1.417925 5.462914 1.409950 0.000000 4.787834 9.043389 3.827143 7.425898 1.194077 4.540623 2.520148 4.484401 4.955211 5.399965 1.469720 6.413163 5.974067 6.005949 6.679800 0.000000 6.667317 1.266300 6.254976 1.396923 9.726790 5.014816 7.311262 6.534455 5.277327 3.769876 7.306897 2.546370 6.563280 4.478130 3.074797 8.618603 0.000000 1.480589 7.460540 3.252208 6.413653 6.391336 3.170677 3.479544 4.451218 2.434127 4.433996 4.877522 5.037719 4.623176 3.416049 4.636323 5.621849 7.438958 0.000000 8.076793 2.443324 7.313098 2.462114 10.731331 6.208632 8.410300 7.341220 6.665147 4.848841 8.288337 3.850580 7.292743 5.970748 4.579658 9.614586 1.528400 8.802713 0.000000 3.681939 8.753939 2.113438 6.935969 3.563091 3.386081 1.104859 2.667144 3.981836 4.533594 2.196224 5.801559 3.834242 5.358274 6.155833 2.739798 8.267536 3.834282 9.313776 0.000000 2.160703 7.734632 2.114136 6.270941 3.633185 2.662345 1.101707 3.422357 2.667883 3.991563 2.191153 4.966992 4.503910 3.954881 4.959724 2.784980 7.473381 2.839121 8.704315 1.788448 0.000000 5.016685 6.969301 2.167466 4.709613 5.702297 2.832113 3.059767 1.115222 4.249704 2.786546 3.215616 4.150766 2.188721 5.223890 5.216104 4.565052 6.096064 5.338477 6.747172 3.374236 4.030552 0.000000 4.850287 8.359120 2.088305 6.213237 5.184544 3.395529 2.506323 1.105689 4.572355 3.985212 3.162979 5.402714 2.167535 5.830692 6.204509 4.200143 7.609431 4.836443 8.388448 2.217440 3.516311 1.772809 0.000000 4.664453 4.873891 2.722286 2.611954 6.732746 2.177332 3.924117 2.589781 3.436274 1.096586 4.075118 2.171744 2.980622 3.893359 3.442966 5.539497 4.005387 5.221224 4.778472 4.664605 4.516095 2.107403 3.633330 0.000000 4.889419 7.993885 2.771019 6.039738 3.198254 3.567239 2.212380 2.884322 4.540049 4.051824 1.107090 5.244585 4.422937 5.594661 5.921141 2.103406 7.330453 5.611298 8.140988 2.573252 3.108903 2.628782 2.757270 3.851108 0.000000 3.866957 6.950533 2.803369 5.362501 3.212397 2.946932 2.197338 3.636919 3.477119 3.523683 1.106302 4.392795 5.056139 4.313152 4.734791 2.111239 6.518844 4.968798 7.539171 3.102807 2.509132 3.498919 3.899264 3.766587 1.785182 0.000000 4.731873 7.956139 2.790058 6.018947 7.227241 3.525500 3.883414 2.185187 4.430188 4.030845 5.072622 5.209910 1.103890 5.524278 5.880935 6.224661 7.307774 4.137747 8.138967 3.757484 4.456669 3.104264 2.493614 3.896445 4.960865 5.532325 0.000000 4.804843 6.392871 2.808385 4.381435 7.630060 2.901557 4.246426 2.203500 3.991366 2.773552 5.118763 3.805494 1.103466 4.765139 4.718155 6.496106 5.643643 4.603915 6.385809 4.538506 4.833355 2.592720 3.100315 2.499354 4.929615 5.256725 1.784489 0.000000 5.995035 7.952074 3.467956 5.770270 7.646815 4.145009 4.609594 2.186385 5.381177 4.129251 5.351256 5.332293 1.105539 6.345593 6.354863 6.591172 7.066703 5.699639 7.594996 4.538458 5.444012 2.489727 2.519308 3.525690 4.879404 5.776039 1.792371 1.788691 0.000000 2.587493 4.739771 4.634057 4.670031 7.392550 3.441882 5.051277 5.914030 2.144888 3.891611 5.658349 3.428155 6.257228 1.094895 2.179434 6.541454 5.183591 3.543409 6.708501 5.987592 4.421105 6.249691 6.714592 4.987922 6.419260 5.017171 6.333097 5.720097 7.308520 0.000000 4.609074 2.201245 5.400527 2.751578 8.620946 3.973146 6.205295 6.268061 3.456569 3.445683 6.475398 2.177876 6.457044 2.190267 1.090163 7.616684 2.790802 5.498239 4.308458 7.227227 5.965035 6.224431 7.280225 4.338828 6.913210 5.649486 6.877711 5.639930 7.311249 2.539149 0.000000 6.152532 3.222255 4.886692 1.022041 8.570487 3.949207 6.036384 4.823011 4.745629 2.529935 6.002605 2.081357 4.891277 4.507925 3.379298 7.406104 2.060743 6.817267 2.524187 6.873402 6.463570 4.236404 5.864656 2.263741 5.798596 5.411362 5.792503 4.092698 5.252748 5.494697 3.754615 0.000000 2.140960 7.692628 2.629410 6.344084 6.229997 2.928753 3.030675 3.602368 2.724885 4.185887 4.552999 5.042167 3.680428 3.916254 4.949504 5.395823 7.491619 1.106222 8.748968 3.195303 2.717640 4.590664 3.910166 4.782563 5.120923 4.825778 3.103817 3.824287 4.720473 4.297671 5.908576 6.587995 0.000000 2.131053 7.129906 3.946859 6.309514 7.446930 3.583776 4.438751 5.037300 2.727785 4.625468 5.797953 4.994872 4.930402 3.332423 4.463512 6.639454 7.208169 1.106442 8.585795 4.842456 3.859286 5.889510 5.558932 5.469616 6.481547 5.778955 4.426067 4.700961 5.994924 3.335558 5.197824 6.793876 1.810676 0.000000 2.068531 8.427056 4.024059 7.455528 6.349891 4.121764 3.898218 5.224193 3.332841 5.447849 5.277478 6.058587 5.481381 4.261342 5.571613 5.758562 8.462587 1.100812 9.850407 4.076769 3.101108 6.150974 5.428164 6.220201 6.098452 5.460107 4.894309 5.587885 6.521437 4.195502 6.386448 7.870851 1.812790 1.807532 0.000000 8.654713 2.760910 7.975421 3.180709 10.984394 6.858392 8.953825 8.064548 7.258212 5.528628 8.669344 4.496333 8.166444 6.494779 5.104217 9.915811 2.155617 9.508152 1.103793 9.899569 9.222261 7.403145 9.081575 5.478769 8.531613 7.839873 9.039387 7.311442 8.478262 7.168760 4.726365 3.286341 9.511473 9.338531 10.522142 0.000000 8.662240 2.741284 8.017213 3.201082 11.684933 6.889888 9.194376 8.023531 7.272515 5.561333 9.198240 4.518807 7.791331 6.509366 5.122347 10.553583 2.154974 9.273333 1.103482 10.073727 9.457490 7.504880 9.092145 5.526860 9.068945 8.478445 8.576298 6.811908 8.066807 7.175570 4.737979 3.315047 9.234114 8.936909 10.334130 1.775904 0.000000 8.221514 3.368386 7.060964 2.575576 10.515034 6.118936 8.191311 6.879821 6.800850 4.704445 8.026607 3.993895 6.810760 6.320325 4.998209 9.380442 2.222566 8.890908 1.104239 9.022325 8.619284 6.190868 7.884991 4.387364 7.739571 7.372097 7.734400 5.968551 6.975951 7.175608 4.948819 2.183064 8.702365 8.753515 9.954962 1.794464 1.794998 0.000000 C14H19N3O2 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 0 242.1686999999999 AuxInfo=1/0/N:13,19,18,8,11,15,14,16,7,10,17,12,6,9,5,4,3,2,1/CRV:6.3,7.3,8.2,10.3,11.3,12.3,13.3,14.3,15.1,18.1/rA:38OO1NNN1C3CCC3C3CC3CC3C3C2C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;s3;s1s6;s6;s7;s4s10;s8;s9;s12s14;s5s11;s2s4;s1;s17;s7;s7;s8;s8;s10;s11;s11;s13;s13;s13;s14;s15;s4;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5177656 0.1850943 0.1787024 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= 11628 NPrTT= 59109 LenC2= 10279 LenP2D= 32837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 3.26D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -858.085349874601 -857.987041537981 0.098308336620 -858.287421787088 -0.300380249107 -858.366245135958 -0.078823348870 -858.437378242261 -0.071133106303 -858.442120449748 -0.004742207487 -858.443282393880 -0.001161944132 -858.443496520319 -0.000214126439 -858.443539786341 -0.000043266023 -858.443676382951 -0.000136596610 -858.443676354108 0.000000028843 -858.443676822740 -0.000000468632 -858.443676878342 -0.000000055602 -858.443676950177 -0.000000071835 -858.443676953600 -0.000000003423 -858.443676954023 -0.000000000423 -858.443676954064 -0.000000000041 -858.443676954097 -0.000000000032 -858.443676954 18 8.541518531872e+02 -4.793705303466e+03 1.684079499210e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 402653184 MDV= 61700820 LenX= 61700820 LenY= 61648395 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790245. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 5.00D+02 1.28D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 2.08D+02 4.03D+00. 114 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 8.36D-01 7.22D-02. 114 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 3.94D-04 1.78D-03. 71 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 3.38D-08 2.46D-05. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.80D-12 1.07D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 8.66D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 537 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.914 7.796 167.557 6.562 -13.083 138.327 446.878 6.475 309.667 20.794 -50.883 228.095 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2944.400S 2017-06-16T10:14:50.000+02:00 -18.78135 -18.74116 -14.05138 -14.02828 -14.01277 -10.01423 -9.96112 -9.95767 -9.95678 -9.94891 -9.94840 -9.94704 -9.94697 -9.94355 -9.91671 -9.91236 -9.90842 -9.90155 -9.90083 -0.95586 -0.95467 -0.87581 -0.86867 -0.83519 -0.77488 -0.73060 -0.70701 -0.69652 -0.67674 -0.66447 -0.62876 -0.60286 -0.59112 -0.56690 -0.55358 -0.51342 -0.49311 -0.47610 -0.46602 -0.45706 -0.44197 -0.43329 -0.42392 -0.41431 -0.41144 -0.40983 -0.40399 -0.38945 -0.38836 -0.38160 -0.37707 -0.36179 -0.35911 -0.35414 -0.34871 -0.34541 -0.33833 -0.32545 -0.32237 -0.31942 -0.30042 -0.29799 -0.29221 -0.28747 -0.27154 -0.24732 -0.22784 -0.20877 -0.20037 -0.17893 -0.05509 -0.04250 -0.01498 -0.00934 -0.00235 0.03025 0.04480 0.05850 0.06455 0.07537 0.09137 0.09438 0.10118 0.10230 0.10971 0.11264 0.12307 0.12729 0.13091 0.13900 0.14045 0.15076 0.15799 0.15940 0.16017 0.16253 0.16995 0.17173 0.17588 0.17654 0.18380 0.18505 0.19335 0.20655 0.21513 0.21621 0.22696 0.23323 0.23669 0.24059 0.24466 0.26055 0.26426 0.27581 0.28333 0.28519 0.29152 0.29669 0.30413 0.30474 0.31531 0.31730 0.32404 0.32920 0.33461 0.33769 0.34397 0.35632 0.37096 0.37600 0.38159 0.38740 0.39094 0.40557 0.41196 0.42001 0.42544 0.43276 0.43796 0.44673 0.45314 0.47053 0.47710 0.49001 0.49728 0.50705 0.51551 0.52419 0.54705 0.55474 0.56994 0.59009 0.60454 0.60719 0.62251 0.63118 0.64051 0.64817 0.66631 0.68101 0.72583 0.74015 0.77095 0.78165 0.79254 0.79988 0.81742 0.82155 0.84557 0.87241 0.87536 0.88798 0.90069 0.90997 0.92586 0.94776 0.95253 0.95893 0.96323 1.00164 1.02016 1.03409 1.04577 1.04772 1.05508 1.05878 1.08739 1.09169 1.10338 1.11129 1.12889 1.13222 1.15417 1.16246 1.17606 1.19148 1.20514 1.21192 1.24606 1.28644 1.30410 1.32428 1.35369 1.40073 1.42672 1.48664 1.59023 1.67970 1.74703 22.30134 22.40632 22.44355 22.51685 22.52238 22.56398 22.57891 22.60188 22.60299 22.62505 22.64519 22.66302 22.71870 22.78375 31.48410 31.48632 31.57391 41.54024 41.55983 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 O O N N N 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 -0.304078 -0.252683 -0.197970 -0.461055 -0.019055 0.412618 -0.455787 -0.360501 0.133273 -0.630338 -0.419214 0.525299 -0.684730 -0.329639 -0.382163 -0.148089 0.215603 -0.522013 -0.783185 0.230598 0.303907 0.192079 0.222345 0.225889 0.250457 0.268097 0.224529 0.245108 0.215310 0.250692 0.313118 0.298993 0.235265 0.224400 0.233762 0.259267 0.259286 0.210607 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N N C C C C C C C C C C C C C C -0.304078 -0.252683 -0.197970 -0.162062 -0.019055 0.412618 0.078717 0.053923 0.133273 -0.404450 0.099339 0.525299 0.000217 -0.078947 -0.069044 -0.148089 0.215603 0.171414 -0.054025 0.00000 -7.59456116e-01 -1.42892569e+00 2.33778465e+00 2.61914286e+02 7.79572247e+00 1.67556963e+02 6.56150261e+00 -1.30834907e+01 1.38327010e+02 -11.5987 -5.2257 -0.0006 -0.0005 0.0001 2.1050 25.4395 39.5981 50.8023 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3817 39.5976 50.7990 55.7951 68.2513 73.7623 80.0086 81.1929 100.3967 129.3086 140.4268 152.1768 158.5673 185.4438 207.1061 231.8666 255.1710 272.9255 302.8667 318.3756 358.1739 370.4721 387.7449 422.2357 447.6557 461.6000 494.8184 496.5883 552.1283 569.5387 590.3922 622.1628 628.9305 656.9641 708.8804 740.1425 755.6004 778.6376 799.3964 840.7964 853.5291 861.0037 909.0326 942.9753 946.3080 964.9267 974.5385 980.5395 998.4251 1026.3872 1039.6787 1049.7117 1088.6231 1091.6856 1111.1524 1129.3174 1150.1596 1167.2154 1188.0949 1196.8866 1219.8621 1245.6333 1266.0640 1273.6073 1286.6818 1299.7594 1335.5417 1359.8831 1367.2668 1372.9476 1388.1135 1390.9000 1397.4782 1425.5064 1447.5718 1448.9337 1457.0569 1464.4413 1469.5091 1474.1593 1482.2129 1485.9913 1495.0119 1500.9035 1512.2722 1582.7021 1613.7311 1625.4884 2192.2854 2900.4090 2965.7919 2990.4373 2993.4201 2993.8790 3015.3649 3031.3571 3051.5498 3058.9461 3086.9564 3093.4491 3094.7799 3095.7199 3098.6270 3116.9921 3124.9197 3156.4011 3205.0495 3535.5881 6.8093 6.0741 4.3438 1.6535 2.6324 2.3950 2.7201 2.7532 3.0848 2.9914 3.3086 4.0048 1.1002 1.5277 3.9542 2.4524 4.2290 3.7276 3.7461 4.2727 3.6633 3.4540 3.6978 3.6832 3.8919 4.4157 4.0616 4.5242 3.9370 4.4244 3.4974 1.6121 3.4667 2.6766 4.7850 3.1356 4.1435 1.2827 1.1857 1.8959 2.3926 1.6214 3.1201 5.7792 6.9882 3.3488 1.3284 4.5270 1.7064 2.6351 1.6276 1.7976 2.2247 2.2482 1.2491 1.4922 1.3396 1.9121 2.2554 2.2576 2.3144 1.6061 1.4766 1.3201 1.2385 1.6237 1.4572 2.4921 1.4363 2.5907 1.2633 1.2310 1.9789 1.2378 1.0903 1.0453 1.0564 1.0465 1.0948 1.0568 1.0829 1.0688 2.4337 1.3232 1.9472 5.7887 6.5524 4.7794 12.4142 1.0710 1.0304 1.0358 1.0585 1.0365 1.0625 1.0882 1.1007 1.1047 1.0991 1.1047 1.1001 1.1007 1.0983 1.1019 1.0896 1.0908 1.0950 1.0764 0.0026 0.0056 0.0066 0.0030 0.0072 0.0077 0.0103 0.0107 0.0183 0.0295 0.0384 0.0546 0.0163 0.0310 0.0999 0.0777 0.1622 0.1636 0.2025 0.2552 0.2769 0.2793 0.3276 0.3869 0.4595 0.5543 0.5859 0.6573 0.7071 0.8456 0.7182 0.3677 0.8079 0.6806 1.4167 1.0121 1.3938 0.4582 0.4464 0.7897 1.0270 0.7082 1.5191 3.0277 3.6871 1.8371 0.7433 2.5644 1.0022 1.6355 1.0365 1.1670 1.5534 1.5787 0.9086 1.1213 1.0441 1.5349 1.8758 1.9055 2.0292 1.4683 1.3945 1.2616 1.2081 1.6161 1.5313 2.7153 1.5820 2.8772 1.4342 1.4031 2.2770 1.4820 1.3461 1.2930 1.3214 1.3222 1.3929 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