Gaussian 09 GINC-KIMIK2072 CBGUSER 000192983 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:15,14,8,9,16,5,4,11,12,10,6,13,7,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:37ONCCCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s7;s6;s10;s2s11s12;s10;s12;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3343.inp" -scrdir="/scratch/" chk=000192983.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000192983 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 16 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 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (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 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 3 7 13 16 34 4 8 9 5 17 18 6 19 20 7 11 10 21 22 23 24 25 26 12 14 13 27 13 15 28 29 30 31 32 33 35 36 37 1.4717 1.3839 1.4357 1.4877 1.0293 1.5383 1.5271 1.5293 1.532 1.109 1.1042 1.5013 1.1091 1.1108 1.4017 1.3989 1.4149 1.0977 1.0971 1.093 1.0979 1.0971 1.0932 1.4027 1.4942 1.4036 1.088 1.4241 1.4974 1.0975 1.0981 1.1029 1.1004 1.0988 1.0992 1.101 1.1041 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 13 13 16 1 1 1 4 4 8 3 3 3 5 5 17 4 4 4 6 6 19 5 5 7 1 1 6 3 3 3 21 21 22 3 3 3 24 24 25 7 7 12 6 6 13 10 10 13 2 2 11 10 10 10 28 28 29 12 12 12 31 31 32 2 2 2 35 35 36 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 16 34 34 4 8 9 8 9 9 5 17 18 17 18 18 6 19 20 19 20 20 7 11 11 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26 12 14 14 13 27 27 13 15 15 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 117.5234 116.1983 111.9645 110.1614 109.6476 107.6771 101.3311 113.287 111.9511 112.165 111.6076 108.9677 110.1551 109.2543 110.4796 106.2148 111.6771 109.5091 110.3296 110.2381 109.1867 105.7306 120.7624 120.6722 118.5612 123.2399 114.7797 121.9549 111.328 110.8708 111.9462 106.3219 108.0457 108.0949 110.7935 111.2597 111.6567 106.3186 108.103 108.5037 118.9317 119.188 121.8797 120.9047 119.2342 119.8546 119.5638 119.3353 121.0949 119.5969 120.1184 120.0637 111.5847 111.2643 111.3984 108.1281 107.2687 106.9753 110.4728 113.3008 111.5263 107.087 107.4868 106.6701 114.2486 109.5451 108.916 108.072 108.7424 107.0753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 3 3 16 16 34 34 13 13 13 34 34 34 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 5 5 11 11 5 5 7 7 1 1 6 6 7 7 14 14 7 7 7 12 12 12 6 6 27 27 10 10 15 15 10 10 10 13 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 3 3 3 7 7 13 13 13 13 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 15 4 8 9 6 10 11 12 11 12 35 36 37 35 36 37 5 17 18 5 17 18 5 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 19 20 6 19 20 6 19 20 7 11 7 11 7 11 1 10 1 10 13 27 13 27 12 14 12 14 13 15 13 15 28 29 30 28 29 30 2 12 2 12 2 11 2 11 31 32 33 31 32 33 -43.7196 79.9472 -162.1673 16.5174 -165.2897 40.1056 -145.2915 167.8852 -17.5119 53.9941 -67.4012 175.7892 -74.6674 163.9373 47.1278 57.8297 -62.913 -179.0605 -62.4804 176.7769 60.6294 169.4728 48.7301 -67.4174 -62.4165 55.7314 176.5287 59.0072 177.1551 -62.0476 -173.057 -54.909 65.8883 -56.9734 61.0769 -177.5307 -173.7481 -55.6978 65.6946 57.611 175.6613 -62.9464 -44.1205 -166.5151 77.5086 76.4547 -45.9399 -161.9162 -167.0454 70.5601 -45.4163 16.6624 -164.0928 138.6383 -42.1169 -105.6247 73.6201 -2.017 179.9169 178.7226 0.6564 -179.834 -0.7589 -0.5728 178.5023 -177.8552 1.8606 0.3634 -179.9208 -1.4514 179.4308 178.8408 -0.2771 126.4106 -112.7246 6.5492 -53.8823 66.9825 -173.7437 174.0903 -0.5157 -4.9791 -179.585 -173.0347 1.5429 6.0672 -179.3551 75.5419 -164.3073 -43.9339 -103.562 16.5888 136.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 222 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8899 LenP2D= 29277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.23D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00138 0.00231 0.00308 0.00397 0.00485 0.00616 0.00911 0.01111 0.01438 0.01508 0.01549 0.01614 0.01871 0.01947 0.01982 0.02051 0.02085 0.03452 0.03811 0.04366 0.05021 0.05563 0.05603 0.05634 0.05654 0.05684 0.05956 0.06890 0.06985 0.07156 0.07178 0.07271 0.07296 0.08084 0.08251 0.09273 0.09447 0.11361 0.14309 0.15092 0.15771 0.15905 0.15961 0.15996 0.15999 0.16000 0.16001 0.16007 0.16009 0.16017 0.16025 0.16042 0.16071 0.16124 0.16184 0.16443 0.17102 0.20145 0.22736 0.23704 0.24753 0.24901 0.25106 0.25459 0.26260 0.27894 0.28617 0.29530 0.29797 0.31506 0.32357 0.32511 0.32683 0.32702 0.32881 0.33052 0.33221 0.33310 0.33444 0.33504 0.33525 0.33662 0.33801 0.33855 0.33897 0.33934 0.33989 0.34011 0.34350 0.34403 0.34619 0.34810 0.35008 0.35336 0.36078 0.40512 0.41116 0.42435 0.43793 0.45429 0.45917 0.47484 0.49693 0.53616 RFO step: Lambda=-3.45714653D-08. 1 2 0.00087810 0.00000070 0.00002041 0.00002040 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 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.83543 2.68971 2.65316 2.75287 1.91934 2.92663 2.91953 2.90146 2.91487 2.09188 2.09102 2.87899 2.09136 2.09644 2.67483 2.66974 2.69669 2.08527 2.08609 2.09009 2.08635 2.08615 2.08850 2.67955 2.87566 2.67724 2.07066 2.71514 2.87262 2.09123 2.09178 2.07818 2.09807 2.09837 2.07843 2.09959 2.09816 2.08475 2.04220 2.15342 2.06316 2.06599 1.89473 1.89116 1.81034 1.96766 1.94716 1.94455 1.94551 1.88116 1.90962 1.91654 1.93091 1.87821 1.94504 1.91705 1.91563 1.91487 1.91891 1.84999 2.10997 2.10084 2.07236 2.13898 2.02679 2.11694 1.94327 1.91785 1.93131 1.88324 1.89261 1.89418 1.92373 1.92872 1.92911 1.88868 1.89452 1.89814 2.08323 2.07781 2.12214 2.11973 2.06686 2.09656 2.09175 2.12358 2.06785 2.11327 2.08763 2.08228 1.94765 1.94745 1.92158 1.87273 1.88790 1.88407 1.94695 1.94756 1.95592 1.87198 1.86953 1.86706 1.95979 1.95335 1.90864 1.87640 1.88175 1.88088 -0.79066 1.35175 -2.86337 0.28837 -2.88588 0.00659 -3.13388 3.10953 -0.03094 1.06622 -1.04607 -3.12893 -2.03666 2.13424 0.05137 1.05858 -1.04575 -3.08327 -1.03686 -3.14119 1.10448 3.04286 0.93853 -1.09899 -1.00022 1.08526 -3.10643 1.09727 -3.10044 -1.00894 -2.98105 -0.89557 1.19593 -0.99067 1.09612 -3.08499 -3.02693 -0.94013 1.16194 1.04017 3.12697 -1.05414 -0.80659 -2.93243 1.32339 1.27685 -0.84898 -2.87635 -2.93568 1.22168 -0.80570 0.28916 -2.84812 2.41625 -0.72103 -1.83892 1.30698 -0.01892 -3.12620 3.11843 0.01115 3.13352 0.00063 -0.00385 -3.13674 -3.11787 0.02316 -0.00849 3.13254 -0.00152 3.14086 3.14064 -0.00016 2.13020 -2.05806 0.03360 -1.01196 1.08296 -3.10857 3.13680 -0.00592 -0.01364 3.12683 -3.13411 0.00858 0.00671 -3.13378 2.09236 -2.09726 -0.00382 -1.04845 1.04511 3.13855 -0.00001 -0.00002 0.00004 0.00002 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 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-0.00078 -0.00079 -0.00095 -0.00091 0.00018 -0.00004 0.00008 0.00024 0.00003 0.00015 0.00009 -0.00012 0.00000 0.00011 -0.00019 0.00029 -0.00001 0.00016 -0.00013 -0.00056 -0.00046 -0.00027 -0.00016 0.00019 0.00004 -0.00010 -0.00025 0.00037 0.00030 0.00027 0.00020 -0.00011 -0.00026 -0.00004 -0.00018 0.00092 0.00105 0.00091 0.00085 0.00097 0.00084 0.00050 0.00026 0.00065 0.00041 -0.00038 -0.00015 -0.00024 -0.00001 -0.00090 -0.00095 -0.00098 -0.00104 -0.00109 -0.00113 2.83542 2.68966 2.65330 2.75293 1.91941 2.92658 2.91934 2.90146 2.91483 2.09190 2.09102 2.87890 2.09136 2.09648 2.67473 2.66975 2.69674 2.08528 2.08608 2.09004 2.08634 2.08614 2.08847 2.67947 2.87553 2.67721 2.07062 2.71517 2.87251 2.09119 2.09175 2.07820 2.09804 2.09835 2.07844 2.09953 2.09826 2.08475 2.04222 2.15347 2.06322 2.06592 1.89466 1.89116 1.81026 1.96771 1.94713 1.94466 1.94550 1.88119 1.90972 1.91658 1.93088 1.87809 1.94517 1.91707 1.91559 1.91496 1.91880 1.84990 2.10997 2.10083 2.07238 2.13890 2.02681 2.11700 1.94331 1.91792 1.93145 1.88311 1.89252 1.89413 1.92381 1.92864 1.92927 1.88856 1.89449 1.89814 2.08315 2.07792 2.12212 2.11967 2.06692 2.09656 2.09178 2.12359 2.06782 2.11328 2.08758 2.08232 1.94766 1.94749 1.92164 1.87280 1.88787 1.88390 1.94699 1.94752 1.95596 1.87194 1.86956 1.86703 1.95956 1.95370 1.90874 1.87630 1.88158 1.88092 -0.79106 1.35137 -2.86367 0.28910 -2.88526 0.00727 -3.13296 3.11166 -0.02857 1.06418 -1.04806 -3.13127 -2.04016 2.13078 0.04758 1.05847 -1.04593 -3.08337 -1.03696 -3.14135 1.10439 3.04260 0.93820 -1.09924 -1.00054 1.08484 -3.10676 1.09689 -3.10091 -1.00933 -2.98134 -0.89596 1.19563 -0.99148 1.09517 -3.08590 -3.02759 -0.94095 1.16116 1.03938 3.12602 -1.05505 -0.80642 -2.93246 1.32347 1.27709 -0.84895 -2.87621 -2.93558 1.22156 -0.80570 0.28927 -2.84831 2.41654 -0.72104 -1.83876 1.30684 -0.01949 -3.12666 3.11816 0.01099 3.13371 0.00067 -0.00395 -3.13700 -3.11749 0.02347 -0.00822 3.13274 -0.00164 3.14060 3.14061 -0.00034 2.13113 -2.05701 0.03451 -1.01111 1.08394 -3.10773 3.13729 -0.00566 -0.01299 3.12724 -3.13450 0.00843 0.00647 -3.13378 2.09146 -2.09821 -0.00480 -1.04949 1.04402 3.13742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.006619 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.761510e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 15 15 15 16 16 16 3 7 13 16 34 4 8 9 5 17 18 6 19 20 7 11 10 21 22 23 24 25 26 12 14 13 27 13 15 28 29 30 31 32 33 35 36 37 1.5004 1.4233 1.404 1.4568 1.0157 1.5487 1.545 1.5354 1.5425 1.107 1.1065 1.5235 1.1067 1.1094 1.4155 1.4128 1.427 1.1035 1.1039 1.106 1.104 1.1039 1.1052 1.418 1.5217 1.4167 1.0957 1.4368 1.5201 1.1066 1.1069 1.0997 1.1103 1.1104 1.0999 1.1111 1.1103 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 3 13 13 16 1 1 1 4 4 8 3 3 3 5 5 17 4 4 4 6 6 19 5 5 7 1 1 6 3 3 3 21 21 22 3 3 3 24 24 25 7 7 12 6 6 13 10 10 13 2 2 11 10 10 10 28 28 29 12 12 12 31 31 32 2 2 2 35 35 36 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 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 16 34 34 4 8 9 8 9 9 5 17 18 17 18 18 6 19 20 19 20 20 7 11 11 6 10 10 21 22 23 22 23 23 24 25 26 25 26 26 12 14 14 13 27 27 13 15 15 11 12 12 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 117.0092 123.3818 118.2102 118.3722 108.5599 108.3557 103.7248 112.7385 111.564 111.4143 111.4696 107.7823 109.4134 109.8099 110.633 107.6134 111.4428 109.8387 109.7577 109.7139 109.9456 105.9964 120.8924 120.3694 118.7378 122.5547 116.1266 121.2917 111.3412 109.8845 110.6558 107.9019 108.4387 108.5284 110.2216 110.5073 110.53 108.2136 108.5482 108.7555 119.3602 119.0499 121.5899 121.4517 118.4225 120.124 119.8486 121.6723 118.4791 121.0815 119.6124 119.3061 111.5919 111.5807 110.0983 107.2996 108.1688 107.9491 111.552 111.5868 112.0657 107.2565 107.1163 106.9748 112.2876 111.9185 109.3569 107.5097 107.8163 107.7667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 3 3 16 16 34 34 13 13 13 34 34 34 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 3 3 3 17 17 17 18 18 18 4 4 19 19 20 20 5 5 11 11 5 5 7 7 1 1 6 6 7 7 14 14 7 7 7 12 12 12 6 6 27 27 10 10 15 15 10 10 10 13 13 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 3 3 3 7 7 13 13 13 13 16 16 16 16 16 16 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 13 13 15 15 15 15 15 4 8 9 6 10 11 12 11 12 35 36 37 35 36 37 5 17 18 5 17 18 5 17 18 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 6 19 20 6 19 20 6 19 20 7 11 7 11 7 11 1 10 1 10 13 27 13 27 12 14 12 14 13 15 13 15 28 29 30 28 29 30 2 12 2 12 2 11 2 11 31 32 33 31 32 -45.3014 77.4498 -164.0589 16.5224 -165.3488 0.3775 -179.5582 178.1629 -1.7728 61.0902 -59.9352 -179.2746 -116.6918 122.2828 2.9434 60.652 -59.9173 -176.6585 -59.4077 -179.977 63.2818 174.343 53.7737 -62.9675 -57.3082 62.1809 -177.9852 62.8689 -177.6419 -57.808 -170.8015 -51.3124 68.5216 -56.7614 62.8032 -176.7568 -173.4302 -53.8655 66.5744 59.5976 179.1623 -60.3978 -46.2144 -168.0156 75.8245 73.1582 -48.643 -164.8029 -168.2018 69.997 -46.163 16.5676 -163.1854 138.4411 -41.3119 -105.3626 74.8843 -1.0841 -179.1181 178.6729 0.6389 179.5377 0.0361 -0.2206 -179.7222 -178.6408 1.3272 -0.4864 179.4816 -0.0874 179.9579 179.9455 -0.0092 122.0515 -117.918 1.9251 -57.9812 62.0492 -178.1077 179.7251 -0.3389 -0.7816 179.1543 -179.5715 0.4916 0.3846 -179.5523 119.8833 -120.1644 -0.2191 -60.0719 59.8804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 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6.399903 2.161256 1.106977 2.182201 2.891938 3.077251 3.509305 2.716411 4.366231 4.105542 5.251121 5.148782 5.148088 6.675823 6.874335 0.000000 3.436248 7.158717 2.182213 1.106520 2.192378 3.486386 3.911396 2.846176 2.815653 5.334180 4.708070 6.201854 5.943413 6.163655 7.696441 7.460866 1.786357 0.000000 3.882297 5.065096 3.502996 2.182364 1.106701 2.164095 3.367138 4.118233 4.710722 4.568908 2.735160 4.862255 4.110363 5.868396 6.347509 5.097859 2.448367 2.597181 0.000000 3.559156 5.313461 2.932955 2.183330 1.109389 2.169076 3.184962 2.861084 4.342039 4.444045 2.958848 4.877638 4.271263 5.658059 6.370102 5.464569 3.087030 2.447236 1.769806 0.000000 2.712024 5.970301 2.201220 2.869729 2.752540 2.889273 2.859392 1.103475 3.505089 3.906587 3.934524 4.738707 4.751445 4.637637 6.064605 6.561891 3.858780 3.268798 3.825336 2.344900 0.000000 2.729833 7.301218 2.183036 3.525095 4.071363 4.160341 3.576213 1.103910 2.724176 4.450406 5.363552 5.600934 5.993701 4.612661 6.770552 8.085745 4.328545 3.830670 5.153407 3.910617 1.784701 0.000000 3.441167 7.588391 2.194472 2.820617 3.405824 4.132150 4.115988 1.106027 2.873914 5.330182 5.350192 6.325441 6.335649 5.872220 7.688575 8.083777 3.821366 2.643471 4.337311 3.001735 1.792484 1.793848 0.000000 2.590171 8.234720 2.179033 3.506242 4.719866 4.865114 4.002872 2.790979 1.104048 4.853024 6.234595 6.234884 6.831938 4.637687 7.352472 9.126905 3.706529 3.842864 5.608295 5.075855 3.759575 2.512931 3.256857 0.000000 2.646864 7.974553 2.182586 2.755719 4.170163 4.505090 3.892808 3.506141 1.103941 4.904749 5.865242 6.184230 6.598743 4.966163 7.402670 8.748230 2.456480 3.115177 4.785745 4.818823 4.352970 3.750289 3.870341 1.788717 0.000000 3.376670 8.686807 2.183812 2.858564 4.298296 4.995277 4.610154 2.802609 1.105188 5.792254 6.403828 7.048147 7.314695 5.967379 8.358255 9.334972 3.140322 2.677262 5.015510 4.555327 3.847325 3.048941 2.688558 1.793501 1.795746 0.000000 4.644164 2.703540 4.934225 4.198345 2.727194 2.161061 3.420309 5.212772 6.373684 3.931657 1.095745 3.459942 2.183116 5.452672 4.722439 2.592383 4.492308 4.890150 2.556151 2.959880 4.454181 6.040056 5.738612 6.998238 6.523225 6.931337 0.000000 3.586009 5.239921 4.962175 5.931083 5.803880 4.526535 3.294203 5.174103 5.628861 2.186254 4.885942 2.887558 4.244570 1.106633 2.965272 6.623234 6.089116 6.931272 6.633695 6.209867 4.934479 4.856451 6.276941 5.234778 5.836330 6.652519 5.965451 0.000000 3.527684 5.271768 5.024165 5.753424 5.765061 4.503707 3.269863 5.731156 5.508783 2.186333 4.881725 2.913869 4.262330 1.106920 3.019306 6.646914 5.580859 6.820630 6.409393 6.453705 5.648589 5.603197 6.810576 5.267492 5.369820 6.607946 5.957513 1.782816 0.000000 2.255456 5.886910 3.642444 4.717216 5.002976 4.016280 2.601712 4.210442 4.023857 2.162219 4.826845 3.464283 4.632452 1.099725 4.096310 7.150601 4.748434 5.684465 5.856857 5.558065 4.315373 3.931385 5.279029 3.634585 4.122250 5.093810 5.896784 1.786894 1.784643 0.000000 5.671561 2.837054 6.907363 7.249822 6.385609 4.887979 4.513046 7.031978 8.050071 3.302505 4.200764 2.187096 2.861508 3.773716 1.110251 4.195054 7.425858 8.270067 6.852772 6.690363 6.317244 7.117552 8.036184 8.013816 8.207050 9.003302 4.966007 3.459256 3.944025 4.828909 0.000000 5.664123 2.840088 6.987935 7.139636 6.376903 4.884127 4.514387 7.486830 8.006634 3.304611 4.196387 2.187653 2.860800 3.777094 1.110410 4.192554 7.048535 8.215244 6.659622 6.944347 6.919715 7.681876 8.497954 8.074586 7.921137 9.013431 4.956726 3.887462 3.511416 4.844964 1.788046 0.000000 4.977019 3.948389 6.400238 6.932858 6.417562 4.916024 4.105740 6.768204 7.278212 2.684378 4.645799 2.185553 3.473423 2.522789 1.099857 5.402925 6.942493 8.012583 6.967421 6.918284 6.302627 6.722601 7.849276 7.121248 7.303238 8.322228 5.613481 2.299910 2.363781 3.612666 1.777954 1.776460 0.000000 6.188589 1.015673 7.204997 7.059502 5.895194 4.550790 4.798426 7.466973 8.503766 4.028305 3.359313 2.618327 2.085890 5.082607 2.431550 2.135398 7.164146 8.013002 6.010763 6.229600 6.663156 7.869584 8.331064 8.754147 8.565042 9.364645 3.711134 5.170543 5.205870 6.057200 2.252653 2.238812 3.516395 0.000000 6.629742 2.141091 7.182811 6.441281 5.060538 4.310240 5.277843 7.560983 8.549425 5.255804 2.966898 4.220364 2.879557 6.674170 4.865607 1.111056 6.498897 7.167532 4.664319 5.369289 6.777885 8.307115 8.149426 9.131461 8.541863 9.195526 2.424426 7.097603 6.884508 7.389438 4.965189 4.624443 5.929341 2.873009 0.000000 6.612843 2.135987 7.075163 6.529883 5.035006 4.284330 5.254370 7.080370 8.562448 5.241757 2.942189 4.213384 2.866131 6.663959 4.871020 1.110299 6.875712 7.194517 4.898185 4.996939 6.130539 7.761213 7.633320 9.052843 8.781477 9.155297 2.401509 6.867317 7.110412 7.366669 4.641443 4.967956 5.935098 2.895444 1.791511 0.000000 7.601766 2.098701 8.301214 7.791865 6.383533 5.426774 6.183924 8.479839 9.714902 5.835905 4.015870 4.551776 3.410520 7.117528 4.722104 1.103202 7.952176 8.563478 6.181288 6.545480 7.580861 9.088169 9.141527 10.156272 9.798949 10.419305 3.688642 7.288196 7.324380 7.982677 4.455580 4.461572 5.816497 2.310285 1.789290 1.788112 0.000000 0.9327225 0.3436275 0.2685740 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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 9591 NPrTT= 47985 LenC2= 8871 LenP2D= 29110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.33D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.793901577042 -674.923559394819 -0.129657817777 -675.150496390057 -0.226936995238 -675.150010545014 0.000485845042 -675.152833818910 -0.002823273895 -675.153042030652 -0.000208211742 -675.153064627830 -0.000022597178 -675.153066686974 -0.000002059144 -675.153150767668 -0.000084080694 -675.153151148163 -0.000000380495 -675.153151065372 0.000000082791 -675.153151205776 -0.000000140404 -675.153151212478 -0.000000006702 -675.153151212629 -0.000000000151 -675.153151212672 -0.000000000043 -675.153151212672 0.000000000000 -675.153151213 16 6.722476280105e+02 -3.874582546403e+03 1.375258514812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.14254234e-02 3.78264160e-01 2.23619869e-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 8 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 1 1 -0.008145208 -0.007992123 0.004434719 0.001302367 0.002070793 0.018070448 -0.011158870 -0.003641216 0.005833923 -0.002793850 0.004726594 0.006051208 -0.002627834 0.011581895 -0.002553195 0.000736429 0.002687994 0.001161526 0.010815277 -0.005021271 -0.001081777 0.002556090 0.000161792 -0.006570926 -0.004658721 -0.000586407 0.000216215 -0.003260494 0.007779154 0.000401418 0.001907062 0.000056977 0.000965927 0.002488100 0.005098930 0.001437055 0.014053866 0.000638984 -0.009743550 -0.009069620 -0.008526737 -0.000326944 0.004549225 -0.006065550 -0.001100239 0.001217670 0.001571826 -0.014207674 0.000105057 -0.002452322 -0.001149899 -0.001628847 -0.000124215 -0.001649014 -0.000111529 -0.000996846 -0.001175901 -0.001202666 0.000550616 0.000763020 0.003719468 0.002607043 -0.001379945 -0.001992353 -0.004912495 0.000610625 -0.006146752 0.005313414 -0.000857970 0.000287570 -0.003214135 -0.003940017 0.002375673 0.002134191 0.004423214 -0.006414820 0.004729521 -0.001274760 -0.000186917 0.004567144 -0.000190789 0.004103516 -0.004157087 -0.002977123 0.002898577 -0.004426745 0.004322326 0.001983182 0.001778589 0.000377323 0.002096674 -0.003820296 -0.003675665 0.003440857 -0.000883868 0.001172124 -0.000809042 -0.003164237 0.001586800 -0.001674931 0.002326067 -0.004641680 -0.002262272 -0.001129014 0.006563414 0.001937507 0.000589610 0.000663705 0.001570559 0.000143432 -0.000557920 0.018070448 0.004684237 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -675.165389211193 -675.165427557669 -0.000038346476 -675.165427965743 -0.000000408073 -675.165331872972 0.000096092771 -675.165331881002 -0.000000008030 -675.165332346695 -0.000000465693 -675.165332421147 -0.000000074452 -675.165332428172 -0.000000007025 -675.165332428490 -0.000000000318 -675.165332428653 -0.000000000163 -675.165332428681 -0.000000000028 -675.165332429 11 6.716265517414e+02 -3.850640139778e+03 1.363786559889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522828. IVT= 143460 IEndB= 143460 NGot= 402653184 MDV= 192312969 LenX= 192312969 LenY= 192271724 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13235 0.85932 0.94111 0.92796 0.96159 1.15421 1.30513 0.18388 0.36251 0.47365 1.15902 0.83133 0.80584 0.72883 0.95219 0.94580 1.23560 0.15627 0.10030 0.51582 1.17455 0.81394 0.74965 0.45248 0.78335 0.80725 0.88795 -0.03637 0.00793 -0.01990 1.17428 0.81419 0.72188 0.64316 0.88394 0.87869 0.90537 0.12758 0.12366 0.19559 1.17423 0.81417 0.71949 0.66764 0.86874 0.89358 0.91969 0.11057 0.18123 0.22143 1.17431 0.81394 0.74626 0.37491 0.91411 0.89289 0.80241 -0.16070 -0.24535 0.23032 1.17436 0.81378 0.75759 0.39124 0.76632 0.93525 0.85285 -0.00276 0.16753 0.21360 1.17423 0.81427 0.72482 0.70193 0.92797 0.92455 0.86341 0.23908 0.23454 0.13746 1.17424 0.81424 0.72615 0.70625 0.88065 0.91452 0.92061 0.16276 0.21110 0.23091 1.17435 0.81387 0.74667 0.44536 0.91033 0.89164 0.78815 -0.14191 -0.03438 0.24421 1.17425 0.81399 0.73632 0.59624 0.90818 0.91849 0.82685 0.15882 0.22004 0.30435 1.17430 0.81394 0.74222 0.42851 0.89878 0.88101 0.82289 -0.05039 -0.14487 0.23636 1.17436 0.81394 0.75907 0.34544 0.83212 0.94007 0.80697 -0.05407 -0.13233 0.19331 1.17417 0.81429 0.72027 0.73044 0.95055 0.87146 0.91306 0.29887 0.17625 0.20916 1.17418 0.81429 0.71827 0.75381 0.90458 0.91537 0.91226 0.23194 0.24574 0.21673 1.17425 0.81444 0.73181 0.69182 0.92963 0.80853 0.94792 0.21722 0.10289 0.22096 0.51216 0.26541 0.51335 0.28168 0.51291 0.26244 0.51255 0.26689 0.51100 0.24316 0.50967 0.26343 0.50946 0.28328 0.50915 0.26250 0.50982 0.26207 0.50965 0.28872 0.51758 0.24498 0.50969 0.27140 0.50905 0.26859 0.50802 0.21424 0.50811 0.26730 0.50818 0.26830 0.51309 0.22425 0.50053 0.18928 0.51112 0.26621 0.51124 0.26455 0.51314 0.26995 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 O 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 H H -0.301730 -0.430994 0.379162 -0.468336 -0.570777 0.456884 -0.069766 -0.742268 -0.741418 0.161720 -0.657532 0.197251 0.321120 -0.858524 -0.887164 -0.639488 0.222427 0.204968 0.224645 0.220561 0.245832 0.226904 0.207264 0.228347 0.228112 0.201628 0.237441 0.218911 0.222353 0.277735 0.224590 0.223518 0.262654 0.310186 0.222669 0.224204 0.216911 0.00000 4.66941074e-01 5.66699244e-01 -1.64512568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1868 1.4404 -0.4181 1.9126 -79.2357 -92.2313 -100.8634 -2.5791 0.4698 0.5629 11.5411 -1.4545 -10.0866 -2.5791 0.4698 0.5629 54.9442 8.0395 -7.0381 13.1036 15.3484 -6.8760 -4.6256 0.6975 -3.3885 -1.7045 -3555.8140 -1459.3194 -317.2933 20.5351 5.2961 13.3787 9.3254 -3.2500 7.6107 -867.5002 -732.3667 -297.6463 2.2675 6.7030 -2.5509 0 -675.1653324 7.362E-9 1.613E-5 8.5805043,-1.0813875,-7.4991168,-1.9175197,0.3492949,0.4185064 C01 [X(C14H21N1O1)] 0.4669411 0.5666992 -0.1645126 @ 0.000008301 0.000027269 0.000013778 0.000003088 0.000002033 -0.000005622 0.000011238 0.000010907 -0.000045705 0.000002866 -0.000014474 -0.000018742 0.000005922 -0.000037919 0.000019293 -0.000030664 -0.000025061 0.000005050 -0.000004693 0.000043515 -0.000007378 -0.000013420 0.000001705 0.000059879 0.000000958 0.000017096 -0.000006342 0.000028959 -0.000045791 -0.000005730 0.000013583 0.000016065 0.000000629 -0.000028385 -0.000039419 -0.000005272 -0.000044813 0.000010566 0.000010395 0.000040737 0.000023970 -0.000004878 -0.000013999 0.000021733 -0.000016523 0.000011701 -0.000017731 0.000005143 -0.000006515 0.000004147 0.000007912 0.000003087 0.000001909 0.000010222 -0.000002429 0.000005295 -0.000002218 0.000001866 0.000004201 -0.000007292 -0.000000365 0.000000401 -0.000006744 0.000006876 0.000007981 -0.000008784 0.000013191 -0.000010048 -0.000006768 -0.000004702 0.000000565 0.000006674 0.000000253 -0.000009842 -0.000006328 0.000002652 -0.000013571 0.000007549 -0.000001252 -0.000012537 -0.000001062 -0.000007183 0.000007567 0.000001460 -0.000012383 0.000004386 -0.000007909 -0.000001909 -0.000010145 -0.000001013 -0.000009648 0.000004903 0.000011352 0.000001246 -0.000001787 -0.000003633 0.000001041 -0.000003345 0.000003880 0.000021050 -0.000012377 -0.000001589 0.000004227 0.000003756 -0.000004637 -0.000000963 0.000019466 -0.000003037 0.000000481 0.000014609 0.000013988 198.15589999999992 AuxInfo=1/0/N:15,14,8,9,16,5,4,11,12,10,6,13,7,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:37ONCCCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s7;s6;s10;s2s11s12;s10;s12;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000192983 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H21NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:15,14,8,9,16,5,4,11,12,10,6,13,7,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:37ONCCCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s7;s6;s10;s2s11s12;s10;s12;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4341.inp" -scrdir="/scratch/" chk=000192983-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 000192983 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 16 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 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 (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| 0.000071 0.000020 0.008494 0.002432 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.161411e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.0616802195 202 468 202 60 60 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 37 37 37 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 0 198.15589999999992 AuxInfo=1/0/N:15,14,8,9,16,5,4,11,12,10,6,13,7,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:37ONCCCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s7;s6;s10;s2s11s12;s10;s12;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.658105 0.000000 1.500445 6.530542 0.000000 2.475702 6.252258 1.548704 0.000000 2.965614 5.003586 2.554686 1.542485 0.000000 2.489499 3.752809 2.892857 2.533467 1.523494 0.000000 1.423334 4.236694 2.493380 2.848320 2.557129 1.415458 0.000000 2.469459 6.790700 1.544951 2.575852 3.058654 3.404289 3.143995 0.000000 2.387869 7.889050 1.535384 2.550256 3.917701 4.312247 3.711580 2.544882 0.000000 2.418909 3.748222 3.769966 4.261627 3.875719 2.477532 1.427025 4.278666 4.800079 0.000000 3.758773 2.456030 4.299125 3.840128 2.548187 1.412763 2.433587 4.652040 5.719481 2.836004 0.000000 3.724925 2.455424 4.938885 5.148600 4.381014 2.857568 2.455851 5.331996 6.102781 1.417958 2.462562 0.000000 4.254408 1.403990 5.156626 4.982095 3.860699 2.468144 2.832732 5.489851 6.495418 2.470414 1.416736 1.436789 0.000000 2.793362 5.021907 4.265045 5.123601 5.096361 3.855799 2.541840 4.774191 4.900004 1.521733 4.357215 2.566494 3.879437 0.000000 4.984472 2.857747 6.309375 6.630736 5.900532 4.377202 3.865290 6.655046 7.360604 2.566104 3.842472 1.520125 2.541273 3.013254 0.000000 6.591552 1.456757 7.230728 6.692424 5.280459 4.349668 5.186337 7.436015 8.651732 4.988626 2.936932 3.818231 2.518732 6.362981 4.309016 0.000000 2.687279 6.399902 2.161256 1.106977 2.182200 2.891937 3.077250 3.509305 2.716411 4.366231 4.105542 5.251120 5.148782 5.148088 6.675823 6.874335 0.000000 3.436248 7.158717 2.182214 1.106519 2.192378 3.486386 3.911396 2.846176 2.815653 5.334180 4.708070 6.201853 5.943413 6.163654 7.696441 7.460867 1.786357 0.000000 3.882297 5.065095 3.502996 2.182363 1.106700 2.164095 3.367138 4.118233 4.710721 4.568908 2.735160 4.862255 4.110362 5.868396 6.347510 5.097860 2.448367 2.597181 0.000000 3.559157 5.313461 2.932955 2.183330 1.109389 2.169076 3.184962 2.861083 4.342039 4.444044 2.958849 4.877638 4.271263 5.658059 6.370102 5.464570 3.087030 2.447236 1.769807 0.000000 2.712024 5.970301 2.201220 2.869729 2.752540 2.889273 2.859391 1.103476 3.505089 3.906585 3.934524 4.738706 4.751444 4.637636 6.064604 6.561891 3.858779 3.268798 3.825336 2.344899 0.000000 2.729832 7.301217 2.183037 3.525095 4.071363 4.160341 3.576213 1.103910 2.724176 4.450405 5.363552 5.600933 5.993701 4.612661 6.770552 8.085745 4.328546 3.830671 5.153407 3.910616 1.784701 0.000000 3.441167 7.588390 2.194472 2.820616 3.405824 4.132150 4.115987 1.106027 2.873914 5.330181 5.350193 6.325441 6.335649 5.872220 7.688576 8.083777 3.821366 2.643471 4.337311 3.001734 1.792484 1.793848 0.000000 2.590170 8.234720 2.179033 3.506243 4.719867 4.865115 4.002873 2.790980 1.104048 4.853024 6.234596 6.234884 6.831938 4.637687 7.352473 9.126906 3.706529 3.842864 5.608295 5.075854 3.759575 2.512932 3.256857 0.000000 2.646864 7.974552 2.182586 2.755720 4.170164 4.505090 3.892808 3.506141 1.103942 4.904749 5.865242 6.184230 6.598742 4.966163 7.402670 8.748230 2.456480 3.115176 4.785744 4.818823 4.352970 3.750290 3.870341 1.788717 0.000000 3.376670 8.686806 2.183812 2.858564 4.298296 4.995277 4.610154 2.802610 1.105188 5.792254 6.403828 7.048146 7.314694 5.967379 8.358255 9.334972 3.140322 2.677262 5.015509 4.555326 3.847325 3.048941 2.688559 1.793501 1.795745 0.000000 4.644164 2.703541 4.934225 4.198345 2.727194 2.161061 3.420309 5.212772 6.373683 3.931657 1.095745 3.459941 2.183116 5.452672 4.722440 2.592384 4.492308 4.890149 2.556151 2.959880 4.454180 6.040055 5.738611 6.998238 6.523224 6.931336 0.000000 3.586009 5.239921 4.962175 5.931083 5.803881 4.526535 3.294203 5.174103 5.628861 2.186255 4.885943 2.887558 4.244571 1.106633 2.965273 6.623234 6.089116 6.931272 6.633694 6.209867 4.934479 4.856451 6.276941 5.234778 5.836330 6.652519 5.965451 0.000000 3.527683 5.271767 5.024164 5.753423 5.765061 4.503706 3.269863 5.731156 5.508783 2.186333 4.881725 2.913869 4.262330 1.106920 3.019306 6.646914 5.580858 6.820629 6.409392 6.453704 5.648588 5.603197 6.810576 5.267492 5.369820 6.607945 5.957513 1.782816 0.000000 2.255455 5.886910 3.642443 4.717216 5.002976 4.016279 2.601712 4.210442 4.023856 2.162219 4.826845 3.464284 4.632452 1.099725 4.096310 7.150601 4.748433 5.684464 5.856856 5.558065 4.315372 3.931384 5.279028 3.634585 4.122249 5.093810 5.896784 1.786894 1.784643 0.000000 5.671561 2.837053 6.907363 7.249822 6.385609 4.887979 4.513046 7.031978 8.050071 3.302505 4.200764 2.187096 2.861508 3.773716 1.110250 4.195053 7.425858 8.270067 6.852772 6.690363 6.317243 7.117552 8.036184 8.013817 8.207050 9.003302 4.966007 3.459257 3.944025 4.828909 0.000000 5.664124 2.840088 6.987935 7.139637 6.376903 4.884127 4.514387 7.486830 8.006634 3.304612 4.196387 2.187653 2.860800 3.777095 1.110410 4.192554 7.048535 8.215244 6.659622 6.944347 6.919714 7.681876 8.497954 8.074587 7.921137 9.013431 4.956726 3.887463 3.511417 4.844965 1.788045 0.000000 4.977019 3.948388 6.400237 6.932858 6.417562 4.916023 4.105739 6.768204 7.278212 2.684378 4.645798 2.185553 3.473422 2.522789 1.099856 5.402924 6.942492 8.012583 6.967421 6.918284 6.302626 6.722601 7.849275 7.121249 7.303238 8.322228 5.613480 2.299910 2.363782 3.612667 1.777954 1.776460 0.000000 6.188590 1.015673 7.204998 7.059503 5.895194 4.550790 4.798426 7.466973 8.503766 4.028305 3.359313 2.618327 2.085890 5.082607 2.431551 2.135398 7.164146 8.013002 6.010763 6.229601 6.663157 7.869584 8.331064 8.754147 8.565043 9.364646 3.711135 5.170544 5.205870 6.057201 2.252653 2.238812 3.516395 0.000000 6.629743 2.141091 7.182812 6.441281 5.060538 4.310240 5.277843 7.560984 8.549425 5.255804 2.966898 4.220364 2.879558 6.674171 4.865608 1.111056 6.498897 7.167533 4.664319 5.369290 6.777885 8.307116 8.149426 9.131462 8.541863 9.195526 2.424427 7.097603 6.884508 7.389438 4.965188 4.624443 5.929341 2.873009 0.000000 6.612843 2.135987 7.075162 6.529882 5.035006 4.284330 5.254370 7.080370 8.562447 5.241756 2.942188 4.213384 2.866131 6.663959 4.871020 1.110300 6.875712 7.194517 4.898185 4.996939 6.130539 7.761213 7.633319 9.052843 8.781477 9.155296 2.401509 6.867317 7.110411 7.366669 4.641442 4.967956 5.935098 2.895444 1.791512 0.000000 7.601767 2.098701 8.301214 7.791865 6.383533 5.426775 6.183925 8.479839 9.714902 5.835906 4.015870 4.551776 3.410521 7.117528 4.722105 1.103202 7.952176 8.563478 6.181288 6.545481 7.580862 9.088169 9.141527 10.156272 9.798949 10.419305 3.688642 7.288196 7.324380 7.982677 4.455580 4.461572 5.816497 2.310285 1.789290 1.788113 0.000000 C14H21NO 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 0 198.15589999999992 AuxInfo=1/0/N:15,14,8,9,16,5,4,11,12,10,6,13,7,3,2,1/E:(3,4)/CRV:8.3,9.3,10.3,11.3,12.3,13.3/rA:37ONCCCC3C3CCC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s4;s5;s1s6;s3;s3;s7;s6;s10;s2s11s12;s10;s12;s2;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s11;s14;s14;s14;s15;s15;s15;s2;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9327225 0.3436275 0.2685740 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= 9591 NPrTT= 47985 LenC2= 8871 LenP2D= 29110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 2.33D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -674.819678738610 -674.943225550389 -0.123546811779 -675.162173236841 -0.218947686451 -675.161213502991 0.000959733850 -675.165134621220 -0.003921118230 -675.165408474575 -0.000273853354 -675.165428161199 -0.000019686624 -675.165432143524 -0.000003982326 -675.165333970729 0.000098172796 -675.165334374642 -0.000000403914 -675.165334334186 0.000000040457 -675.165334445326 -0.000000111140 -675.165334451203 -0.000000005878 -675.165334451605 -0.000000000402 -675.165334451666 -0.000000000060 -675.165334451691 -0.000000000025 -675.165334452 16 6.716265307229e+02 -3.850640098628e+03 1.363786553234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523168. IVT= 143800 IEndB= 143800 NGot= 402653184 MDV= 192312629 LenX= 192312629 LenY= 192271384 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= 20503 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214390135. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 3.55D+02 1.25D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 1.07D+02 2.20D+00. 111 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 1.77D-01 4.27D-02. 111 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 5.47D-05 7.45D-04. 50 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 6.90D-09 1.07D-05. 4 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 5.53D-13 6.31D-08. 2 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 6.80D-16 3.30D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 500 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.078 -1.428 171.978 1.638 0.405 105.882 361.488 -5.678 317.007 5.870 -1.100 172.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2421.400S 2017-10-18T12:42:30.000+02:00 -18.75749 -13.99597 -9.95431 -9.92585 -9.92125 -9.92058 -9.89197 -9.89089 -9.89035 -9.88986 -9.88956 -9.88486 -9.87827 -9.87804 -9.87522 -9.86841 -0.93227 -0.83772 -0.75341 -0.73212 -0.70238 -0.66912 -0.65477 -0.62170 -0.61759 -0.59910 -0.59292 -0.55225 -0.53355 -0.50238 -0.47908 -0.44933 -0.43615 -0.42531 -0.40310 -0.39135 -0.38892 -0.38330 -0.37790 -0.36719 -0.36151 -0.35241 -0.35049 -0.34391 -0.33964 -0.33625 -0.32965 -0.32323 -0.31528 -0.31324 -0.30740 -0.29819 -0.29578 -0.28242 -0.27452 -0.26332 -0.24066 -0.20366 -0.18618 -0.13569 -0.01294 0.01484 0.06003 0.06902 0.09016 0.09563 0.10385 0.11235 0.11658 0.11885 0.12274 0.12646 0.13414 0.13884 0.14121 0.14688 0.15608 0.16135 0.16703 0.17355 0.17800 0.18090 0.18271 0.18613 0.18831 0.19125 0.19385 0.19822 0.20989 0.21243 0.22055 0.22525 0.23134 0.24325 0.24716 0.25327 0.26165 0.26535 0.27243 0.27719 0.29825 0.30234 0.30740 0.31437 0.31628 0.33032 0.33452 0.34542 0.34860 0.35492 0.36209 0.36924 0.37858 0.38489 0.38781 0.39676 0.40848 0.41445 0.42679 0.43469 0.44024 0.44616 0.45363 0.46422 0.46966 0.47963 0.48992 0.50193 0.50543 0.52169 0.53110 0.54221 0.55169 0.59429 0.60200 0.61489 0.62433 0.63444 0.67184 0.67876 0.70027 0.73408 0.76809 0.77494 0.83413 0.84554 0.86466 0.90415 0.91210 0.91964 0.93428 0.94367 0.96275 0.96832 0.99482 1.00390 1.02826 1.03453 1.05362 1.05980 1.07519 1.08090 1.08828 1.09685 1.12032 1.12633 1.13814 1.14620 1.15353 1.16061 1.16936 1.17838 1.19898 1.20076 1.23646 1.26051 1.27104 1.28479 1.31843 1.32229 1.33455 1.40698 1.41344 1.50363 1.53216 1.86034 22.34051 22.50816 22.55094 22.60341 22.62347 22.63765 22.64876 22.65622 22.65651 22.66846 22.69879 22.73008 22.78788 22.86130 31.55219 41.62105 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 O 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 H H -0.301733 -0.431005 0.379144 -0.468305 -0.570795 0.456837 -0.069755 -0.742245 -0.741417 0.161714 -0.657546 0.197256 0.321156 -0.858533 -0.887156 -0.639479 0.222422 0.204963 0.224651 0.220572 0.245830 0.226899 0.207263 0.228346 0.228112 0.201628 0.237445 0.218915 0.222358 0.277736 0.224588 0.223516 0.262653 0.310185 0.222666 0.224202 0.216909 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 O N C C C C C C C C C C C C C C -0.301733 -0.120819 0.379144 -0.040920 -0.125572 0.456837 -0.069755 -0.062253 -0.083331 0.161714 -0.420102 0.197256 0.321156 -0.139523 -0.176398 0.024298 0.00000 4.70576879e-01 -5.66058181e-01 1.56040989e-01 2.21078473e+02 -1.42808447e+00 1.71977607e+02 1.63775185e+00 4.04616610e-01 1.05881659e+02 -15.4791 -0.0009 0.0002 0.0006 3.7922 10.1232 43.5546 67.5424 92.5278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.0984 67.4912 92.5164 113.8757 133.2044 144.3388 159.8323 177.9541 182.6165 198.9884 212.8718 224.2594 231.1849 257.4920 280.1510 298.6224 305.2039 341.3338 355.2666 386.3894 403.2420 427.3424 443.9733 451.0359 502.8213 523.1798 547.5883 566.1068 617.0448 639.4068 718.5768 724.1607 741.6380 797.3045 840.3079 857.3759 884.2362 916.3742 933.5104 946.5536 987.0721 995.9544 1024.3241 1029.6125 1033.3037 1048.2787 1054.1907 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