Gaussian 09 GINC-KIMIK2026 CBGUSER 000050699 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:11,7,8,10,17,15,18,9,14,6,13,16,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s3;s9;s10;s1s2;s12;s13;s13;s4s14;s15;s16s17;s6;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2069.inp" -scrdir="/scratch/" chk=000050699.chk nprocshared=4 mem=7GB #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 000050699 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 16 16 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 6 12 12 5 9 21 16 39 40 6 7 8 19 20 22 23 24 25 26 27 10 28 29 11 30 31 32 33 34 13 14 15 16 35 17 36 18 18 37 38 1.4228 1.3612 1.2213 1.4688 1.4523 1.0199 1.4106 1.0113 1.0113 1.5394 1.5349 1.5357 1.0984 1.0984 1.0969 1.0966 1.0951 1.0949 1.0968 1.0964 1.5266 1.0938 1.0939 1.5209 1.0971 1.0969 1.0947 1.0947 1.0946 1.4848 1.3799 1.38 1.3947 1.0868 1.3947 1.086 1.3948 1.395 1.0861 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 9 16 16 39 3 3 3 6 6 7 1 1 1 5 5 19 5 5 5 22 22 23 5 5 5 25 25 26 3 3 3 10 10 28 9 9 9 11 11 30 10 10 10 32 32 33 1 1 2 12 12 14 13 13 16 13 13 17 4 4 14 15 15 18 16 16 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 21 21 39 40 40 6 7 8 7 8 8 5 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 2 13 13 14 15 15 16 35 35 17 36 36 14 18 18 18 37 37 17 38 38 116.0081 110.5216 109.924 109.6991 120.0441 120.0265 119.9291 107.9099 108.1342 109.102 111.2863 110.8453 109.4867 111.9346 108.6122 108.5864 109.8521 109.7203 108.0423 110.4275 111.667 113.7748 106.6236 105.3147 108.606 113.7017 110.4864 111.6489 105.3802 108.5007 106.709 110.3086 112.4626 112.5689 106.1142 106.4797 108.5339 111.3513 110.1813 110.1065 108.846 109.078 107.1721 111.0637 111.0726 110.2182 108.3314 108.0287 108.0144 126.0237 110.7171 123.2592 118.9417 118.8834 122.1748 118.9147 121.8176 119.2623 118.9169 121.7701 119.3127 120.0198 119.9814 119.9989 119.9896 120.0083 120.002 120.0051 120.7107 119.2842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 12 12 12 6 6 9 9 9 21 21 21 5 5 5 21 21 21 39 39 40 40 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 2 2 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 4 4 14 14 15 15 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 12 12 5 5 5 5 5 5 9 9 9 9 9 9 16 16 16 16 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 19 20 2 13 6 7 8 6 7 8 10 28 29 10 28 29 14 18 14 18 1 19 20 1 19 20 1 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 16 35 16 35 17 36 17 36 4 18 4 18 18 37 18 37 17 38 17 38 16 38 16 38 -179.9997 -58.5388 58.722 0.0101 -179.9392 -179.9664 59.5493 -59.4567 -58.7338 -179.2181 61.7759 179.7331 -62.021 60.9576 58.3673 176.6132 -60.4082 -0.1195 179.9311 -179.9159 0.1347 -179.1393 60.1168 -58.5178 -60.6524 178.6037 59.9691 61.4502 -59.2937 -177.9283 167.8546 49.4005 -73.9778 49.5025 -68.9515 167.6701 -73.3835 168.1624 44.784 72.8637 -168.8922 -50.3042 -168.4441 -50.2 68.3879 -45.2967 72.9474 -168.4646 -179.1228 -58.2456 59.7578 58.8052 179.6824 -62.3142 -56.6944 64.1829 -177.8138 -60.2526 60.3838 -179.9405 178.0908 -61.2727 58.4029 61.466 -177.8975 -58.2219 -30.0951 149.946 149.954 -30.0049 -179.9615 -0.8105 -0.004 179.147 179.9639 -0.2511 0.0064 179.7914 -179.9518 -0.0024 0.8751 -179.1754 -0.0023 179.9359 -179.7926 0.1456 179.9558 -0.0199 0.0063 -179.9693 -0.004 179.9721 -179.9422 0.0338 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 58414 LenC2= 9803 LenP2D= 30991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.56D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00165 0.00261 0.00337 0.00423 0.00439 0.00480 0.00527 0.00799 0.01547 0.01551 0.01918 0.01975 0.02123 0.02157 0.02158 0.02175 0.02207 0.02243 0.02258 0.02266 0.02330 0.03613 0.04478 0.04855 0.04933 0.05367 0.05416 0.05472 0.05486 0.05532 0.05565 0.05590 0.05607 0.05673 0.05685 0.05992 0.06498 0.08336 0.09079 0.11381 0.12191 0.12327 0.12643 0.13869 0.14952 0.15240 0.15673 0.15911 0.15986 0.15994 0.15999 0.16000 0.16000 0.16001 0.16004 0.16005 0.16011 0.16028 0.16031 0.16118 0.16379 0.21603 0.21858 0.21992 0.22627 0.22813 0.23556 0.23601 0.25001 0.25012 0.25284 0.26832 0.28823 0.28930 0.29399 0.29842 0.30483 0.30730 0.33538 0.33809 0.33865 0.34001 0.34015 0.34072 0.34087 0.34117 0.34157 0.34256 0.34273 0.34278 0.34295 0.34359 0.34463 0.34674 0.35159 0.35269 0.35277 0.35577 0.38001 0.39174 0.42560 0.43006 0.43535 0.44077 0.44621 0.45746 0.45761 0.46431 0.46844 0.48223 0.48770 0.50739 0.92624 RFO step: Lambda=-3.51351732D-09. 1 2 0.00026058 0.00000004 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.81050 2.64640 2.37481 2.82931 2.79852 1.95011 2.63847 1.91887 1.91876 2.92320 2.92246 2.94010 2.09211 2.08567 2.08496 2.08783 2.08712 2.08910 2.08645 2.09222 2.91558 2.08985 2.11510 2.91649 2.09851 2.09111 2.09061 2.09108 2.08803 2.82051 2.67336 2.68201 2.68768 2.06861 2.66496 2.06665 2.69589 2.66440 2.07049 2.07339 2.02486 2.07214 1.92171 1.92257 2.10904 2.10939 2.06475 1.80729 1.92230 1.96949 1.90733 1.92645 1.92711 1.89133 1.89497 1.90641 1.94965 1.92803 1.89285 1.91284 1.92535 1.94903 1.89494 1.88539 1.89506 1.93001 1.93889 1.93231 1.89175 1.88800 1.88115 1.92267 1.89835 1.98102 1.89845 1.89665 1.86443 1.96377 1.90722 1.89252 1.90989 1.92712 1.86034 1.93794 1.94204 1.94039 1.87965 1.88004 1.88102 2.13517 1.96054 2.18748 2.12100 2.05571 2.10648 2.09991 2.08038 2.10289 2.07566 2.07897 2.12856 2.10533 2.10576 2.07210 2.11102 2.09059 2.08157 2.10120 2.08719 2.09480 -3.02127 -0.90049 1.16056 0.01357 -3.12884 2.93828 0.90052 -1.26182 -1.10658 3.13884 0.97650 3.10173 -1.10220 0.97052 0.86381 2.94307 -1.26740 0.00261 -3.13911 -3.14097 0.00049 3.09848 1.01169 -1.09686 -1.13645 3.05995 0.95140 0.98608 -1.10070 3.07393 2.92315 0.83761 -1.27150 0.94881 -1.13673 3.03734 -1.17332 3.02432 0.91521 1.06652 -3.11533 -1.02580 3.07923 -1.10261 0.98692 -1.09317 1.00816 3.09769 3.12260 -1.03539 0.98588 1.04341 -3.11458 -1.09331 -0.98024 1.14496 -3.11696 -1.05008 1.04339 3.14024 3.10942 -1.08030 1.01656 1.06701 -3.12271 -1.02585 -0.00009 3.14056 3.14066 -0.00188 3.14078 -0.00064 0.00016 -3.14126 -3.14072 -0.00014 -0.00006 3.14052 3.14123 -0.00023 -0.00053 3.14119 0.00004 3.14108 -3.14051 0.00053 -3.14125 0.00039 0.00021 -3.14133 -0.00012 3.14143 -3.14116 0.00039 -0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00002 -0.00001 0.00009 0.00010 0.00011 0.00005 0.00006 0.00007 0.00007 0.00008 0.00009 -0.00004 -0.00003 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00003 -0.00023 -0.00024 -0.00024 -0.00024 -0.00025 -0.00025 -0.00024 -0.00024 -0.00025 0.00014 0.00014 0.00014 0.00014 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 2.81041 2.64631 2.37486 2.82932 2.79854 1.95011 2.63846 1.91888 1.91876 2.92323 2.92244 2.94010 2.09211 2.08568 2.08495 2.08783 2.08712 2.08910 2.08644 2.09222 2.91559 2.08985 2.11510 2.91649 2.09851 2.09111 2.09060 2.09109 2.08803 2.82048 2.67336 2.68201 2.68767 2.06861 2.66495 2.06665 2.69589 2.66440 2.07049 2.07339 2.02493 2.07214 1.92168 1.92255 2.10905 2.10940 2.06473 1.80726 1.92231 1.96949 1.90734 1.92643 1.92713 1.89135 1.89499 1.90643 1.94963 1.92801 1.89283 1.91284 1.92535 1.94903 1.89495 1.88540 1.89505 1.93001 1.93889 1.93229 1.89176 1.88800 1.88117 1.92266 1.89833 1.98102 1.89845 1.89667 1.86443 1.96378 1.90722 1.89250 1.90989 1.92712 1.86033 1.93794 1.94203 1.94040 1.87965 1.88004 1.88102 2.13518 1.96058 2.18743 2.12099 2.05571 2.10648 2.09992 2.08037 2.10290 2.07565 2.07895 2.12859 2.10533 2.10577 2.07208 2.11103 2.09059 2.08157 2.10120 2.08718 2.09480 -3.02111 -0.90033 1.16072 0.01357 -3.12883 2.93836 0.90060 -1.26178 -1.10657 3.13886 0.97648 3.10196 -1.10198 0.97072 0.86410 2.94335 -1.26713 0.00264 -3.13909 -3.14085 0.00061 3.09850 1.01169 -1.09681 -1.13643 3.05995 0.95145 0.98613 -1.10068 3.07400 2.92312 0.83757 -1.27153 0.94880 -1.13675 3.03734 -1.17333 3.02430 0.91521 1.06661 -3.11523 -1.02569 3.07928 -1.10255 0.98698 -1.09311 1.00824 3.09778 3.12256 -1.03541 0.98584 1.04339 -3.11458 -1.09333 -0.98026 1.14495 -3.11698 -1.05032 1.04315 3.14000 3.10918 -1.08054 1.01631 1.06677 -3.12295 -1.02610 0.00005 3.14069 3.14080 -0.00174 3.14078 -0.00063 0.00016 -3.14125 -3.14071 -0.00012 -0.00006 3.14053 3.14123 -0.00024 -0.00055 3.14117 0.00004 3.14107 -3.14052 0.00051 -3.14124 0.00040 0.00022 -3.14132 -0.00013 3.14141 -3.14116 0.00038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000003 0.001292 0.000261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.498063e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 15 16 17 17 18 6 12 12 5 9 21 16 39 40 6 7 8 19 20 22 23 24 25 26 27 10 28 29 11 30 31 32 33 34 13 14 15 16 35 17 36 18 18 37 38 1.4873 1.4004 1.2567 1.4972 1.4809 1.032 1.3962 1.0154 1.0154 1.5469 1.5465 1.5558 1.1071 1.1037 1.1033 1.1048 1.1045 1.1055 1.1041 1.1072 1.5429 1.1059 1.1193 1.5433 1.1105 1.1066 1.1063 1.1066 1.1049 1.4925 1.4147 1.4193 1.4223 1.0947 1.4102 1.0936 1.4266 1.4099 1.0957 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 9 16 16 39 3 3 3 6 6 7 1 1 1 5 5 19 5 5 5 22 22 23 5 5 5 25 25 26 3 3 3 10 10 28 9 9 9 11 11 30 10 10 10 32 32 33 1 1 2 12 12 14 13 13 16 13 13 17 4 4 14 15 15 18 16 16 17 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 9 21 21 39 40 40 6 7 8 7 8 8 5 19 20 19 20 20 22 23 24 23 24 24 25 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 2 13 13 14 15 15 16 35 35 17 36 36 14 18 18 18 37 37 17 38 38 116.016 118.725 110.106 110.1554 120.8391 120.8594 118.3014 103.5499 110.1399 112.8434 109.2819 110.3772 110.4151 108.3653 108.574 109.2291 111.7065 110.4679 108.4524 109.5976 110.3142 111.6712 108.5723 108.0249 108.5791 110.5817 111.0905 110.7134 108.3893 108.1747 107.782 110.1609 108.7673 113.5038 108.7732 108.6701 106.8239 112.5156 109.2758 108.4333 109.4286 110.4156 106.5894 111.0361 111.2707 111.1763 107.6961 107.7184 107.7747 122.336 112.3307 125.3333 121.5242 117.7834 120.6923 120.3162 119.197 120.4868 118.9266 119.116 121.9574 120.6263 120.6513 118.7223 120.9528 119.7818 119.2654 120.3897 119.5872 120.0232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 12 12 12 6 6 9 9 9 21 21 21 5 5 5 21 21 21 39 39 40 40 3 3 3 7 7 7 8 8 8 3 3 3 6 6 6 8 8 8 3 3 3 6 6 6 7 7 7 3 3 3 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 1 1 2 2 12 12 15 15 12 12 14 14 13 13 35 35 13 13 36 36 4 4 14 14 15 15 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 12 12 5 5 5 5 5 5 9 9 9 9 9 9 16 16 16 16 6 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 19 20 2 13 6 7 8 6 7 8 10 28 29 10 28 29 14 18 14 18 1 19 20 1 19 20 1 19 20 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 11 30 31 11 30 31 11 30 31 32 33 34 32 33 34 32 33 34 14 15 14 15 16 35 16 35 17 36 17 36 4 18 4 18 18 37 18 37 17 38 17 38 16 38 16 -173.1059 -51.5943 66.4952 0.7773 -179.2695 168.3512 51.5962 -72.297 -63.4024 179.8426 55.9494 177.7159 -63.1514 55.6066 49.4925 168.6252 -72.6168 0.1496 -179.8579 -179.9645 0.028 177.5296 57.9656 -62.8456 -65.1136 175.3224 54.5112 56.4985 -63.0655 176.1233 167.484 47.9913 -72.8517 54.3626 -65.13 174.0269 -67.2265 173.2808 52.4378 61.1071 -178.4951 -58.7739 176.4272 -63.1751 56.5461 -62.6342 57.7635 177.4847 178.912 -59.3232 56.4868 59.7829 -178.4523 -62.6423 -56.1633 65.6015 -178.5885 -60.1654 59.7816 179.9224 178.1566 -61.8964 58.2445 61.135 -178.918 -58.7771 -0.0052 179.9406 179.9464 -0.1078 179.9534 -0.0369 0.0092 -179.9811 -179.9497 -0.0078 -0.0035 179.9385 179.9792 -0.0134 -0.0306 179.9767 0.0023 179.9707 -179.9379 0.0304 -179.9803 0.0221 0.0123 -179.9852 -0.0069 179.9906 -179.9754 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13227 0.85937 0.94350 0.87966 0.99998 1.20780 1.26143 0.13846 0.38164 0.44867 1.13247 0.85921 0.97309 0.84666 1.31594 1.06710 1.01945 0.43370 0.21511 0.35992 1.15936 0.83086 0.83437 0.80540 0.90692 1.08191 1.06647 0.06862 0.31161 0.22001 1.15902 0.83142 0.80910 0.75851 0.99517 0.95269 1.20747 0.23804 0.21582 0.54616 1.17437 0.81397 0.73459 0.46022 0.81607 0.85715 0.88647 -0.06055 -0.04848 0.05766 1.17432 0.81405 0.74496 0.63369 0.72647 0.91818 0.97733 0.01719 0.12746 0.20833 1.17420 0.81424 0.72455 0.69856 0.93712 0.92404 0.86969 0.25715 0.23729 0.14285 1.17421 0.81423 0.72414 0.69363 0.93210 0.90105 0.89488 0.26352 0.18694 0.19136 1.17424 0.81421 0.73121 0.61446 0.84295 0.87464 0.95069 0.01308 0.12228 0.20157 1.17425 0.81422 0.72490 0.59754 0.86176 0.89377 0.92263 0.06397 0.15011 0.20212 1.17421 0.81435 0.72651 0.66718 0.90002 0.90243 0.92175 0.18129 0.18282 0.21727 1.17449 0.81382 0.80444 0.20591 0.88760 0.85648 0.75560 0.07913 0.09666 0.16196 1.17427 0.81381 0.75855 0.41327 0.90521 0.93223 0.81239 -0.06531 -0.22720 0.17235 1.17423 0.81397 0.74370 0.55184 0.92155 0.92651 0.82422 0.13468 0.19863 0.25350 1.17429 0.81404 0.74798 0.53573 0.90640 0.94802 0.80017 0.07845 0.20144 0.22415 1.17441 0.81401 0.76997 0.27877 0.95294 0.82769 0.79683 -0.22909 -0.05292 0.14220 1.17439 0.81410 0.75705 0.50111 0.93041 0.92033 0.77189 0.09646 -0.00197 0.23471 1.17429 0.81411 0.74767 0.52174 0.91541 0.92371 0.81580 0.13837 0.14282 0.23997 0.51762 0.26801 0.51372 0.23651 0.51444 0.25896 0.51198 0.24155 0.51186 0.24837 0.51655 0.26437 0.51569 0.25471 0.51338 0.24946 0.51507 0.27536 0.52237 0.26079 0.52531 0.28960 0.51964 0.29438 0.51661 0.26091 0.51537 0.27512 0.51559 0.27781 0.51556 0.26071 0.51653 0.23420 0.51592 0.21818 0.52055 0.24780 0.51925 0.25448 0.49777 0.19887 0.49784 0.19884 -0.0949 4.7649 0.4382 4.7859 -91.8949 -107.2686 -110.4672 -8.1854 5.5152 4.0482 11.3153 -4.0584 -7.2570 -8.1854 5.5152 4.0482 -161.2839 37.9444 4.5002 -64.3134 39.8271 -7.2990 -2.3923 -10.5876 -2.0269 -18.0119 -8742.0697 -1068.7565 -367.2896 -241.3329 147.6389 -172.7871 48.3343 -4.6955 -13.8736 -1583.4706 -1667.2168 -257.3583 13.0623 3.1218 -1.2588 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:11,7,8,10,17,15,18,9,14,6,13,16,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s3;s9;s10;s1s2;s12;s13;s13;s4s14;s15;s16s17;s6;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328755 0.000000 3.716893 5.009243 0.000000 5.036966 6.136927 8.314018 0.000000 2.460594 4.252238 1.497205 6.822890 0.000000 1.487251 2.738801 2.391599 6.479989 1.546893 0.000000 2.961516 4.974596 2.495544 6.536343 1.546499 2.522790 0.000000 2.895913 4.826897 2.543785 6.449760 1.555832 2.547452 2.547716 0.000000 4.993908 6.469058 1.480915 9.211775 2.562413 3.792823 2.994562 3.243844 0.000000 6.194702 7.313524 2.479618 10.666859 3.884170 4.834391 4.433589 4.574634 1.542860 0.000000 7.530565 8.803693 3.862720 11.727882 5.123199 6.243910 5.406263 5.653864 2.566317 1.543342 0.000000 1.400412 1.256693 4.834265 4.985697 3.756336 2.449523 4.289800 4.155005 6.212274 7.277986 8.691470 0.000000 2.403580 2.444689 6.104253 3.738773 4.851257 3.774429 5.134849 4.984869 7.396438 8.579771 9.933144 1.492549 0.000000 2.765765 3.705890 6.356274 2.448573 4.937043 4.252458 4.952868 4.837415 7.474752 8.811792 10.040507 2.537132 1.414681 0.000000 3.704512 2.890095 7.318026 4.253249 6.159267 4.939257 6.492350 6.314385 8.671127 9.769794 11.173780 2.493354 1.419257 2.462779 0.000000 4.187964 4.902830 7.744928 1.396219 6.300981 5.674436 6.205940 6.083801 8.811806 10.184427 11.372286 3.838717 2.460770 1.422259 2.857035 0.000000 4.840511 4.298632 8.536167 3.738407 7.282254 6.188190 7.477202 7.298162 9.832233 11.008938 12.370071 3.788221 2.437057 2.823520 1.410235 2.461340 0.000000 5.039291 5.126160 8.729117 2.452663 7.350809 6.500212 7.365158 7.209693 9.903120 11.202191 12.468588 4.314144 2.822084 2.451152 2.453983 1.426602 1.409940 0.000000 2.118138 2.585421 2.628914 7.041722 2.210276 1.107095 3.502583 2.840164 4.093112 4.900144 6.387183 2.658392 4.064185 4.740819 5.061291 6.140224 6.373234 6.833081 0.000000 2.123975 2.803533 2.651206 6.988356 2.192038 1.103691 2.723649 3.511279 3.990428 4.875299 6.285953 2.774877 4.132181 4.733330 5.172180 6.129481 6.456883 6.865940 1.793680 0.000000 3.966252 4.937949 1.031952 8.683060 2.090165 2.607509 3.398047 2.733232 2.076341 2.611900 4.080508 4.923321 6.253294 6.635009 7.380899 8.031264 8.641807 8.932264 2.390570 3.003306 0.000000 2.550491 4.705778 3.438582 5.491516 2.180269 2.708491 1.103314 2.842733 4.069712 5.520856 6.498960 3.816081 4.392923 4.031844 5.765404 5.210780 6.628576 6.406601 3.760243 2.967449 4.231615 0.000000 3.440412 5.107714 2.660980 7.190155 2.190587 2.809065 1.104833 3.509271 3.111678 4.335064 5.301000 4.602548 5.543257 5.519472 6.810839 6.777250 7.849685 7.844090 3.800132 2.556294 3.632681 1.792889 0.000000 3.917711 6.023921 2.877288 6.973967 2.207482 3.499072 1.104458 2.755023 2.834025 4.329852 5.026966 5.288206 6.035598 5.676875 7.426623 6.837424 8.333388 8.089783 4.377509 3.777217 3.799300 1.786408 1.793894 0.000000 3.925680 5.918491 2.823847 7.047689 2.202736 3.512162 2.821802 1.105504 2.984347 4.337011 5.161591 5.228826 5.993024 5.696207 7.348085 6.860437 8.269284 8.068859 3.833204 4.364093 3.099942 3.264704 3.796959 2.578696 0.000000 2.578004 4.683506 3.497106 5.387187 2.208149 2.832776 2.789621 1.104101 4.236200 5.630324 6.677820 3.784196 4.314131 3.944484 5.669716 5.102231 6.513496 6.286217 3.247487 3.822105 3.742361 2.640014 3.832674 3.047344 1.792010 0.000000 3.221061 4.729098 2.808709 6.923890 2.205656 2.774886 3.515203 1.107155 3.632382 4.706673 5.869950 4.245081 5.151166 5.196325 6.360472 6.439286 7.395461 7.437541 2.615047 3.810523 2.570123 3.830618 4.364971 3.797972 1.792060 1.786468 0.000000 5.178669 6.778319 2.114222 9.146245 2.848335 4.095994 2.675092 3.722507 1.105902 2.168331 2.797375 6.437012 7.544064 7.526870 8.846636 8.823171 9.958367 9.957451 4.636779 4.115893 2.971528 3.762698 2.569676 2.358012 3.427534 4.553735 4.351493 0.000000 5.306724 6.975905 2.183562 9.143938 2.874147 4.284330 3.326826 2.994024 1.119263 2.176872 2.772049 6.591453 7.661109 7.590623 8.981837 8.866319 10.068773 10.027521 4.542951 4.710753 2.570862 4.301242 3.742061 2.897509 2.392442 3.978333 3.370622 1.786696 0.000000 6.322933 7.262479 2.720321 10.890170 4.134001 4.944607 5.004597 4.605294 2.178252 1.110485 2.180653 7.317518 8.651412 8.965660 9.785371 10.346836 11.049758 11.308555 4.765502 5.116195 2.411088 6.038651 5.040516 4.985754 4.431779 5.704293 4.472893 3.085661 2.539201 0.000000 6.231965 7.105487 2.682966 10.891383 4.123672 4.805246 4.593346 5.107515 2.164392 1.106566 2.190401 7.201924 8.565705 8.920469 9.683659 10.316213 10.967739 11.257924 4.885485 4.603925 2.862735 5.664256 4.244947 4.676518 5.053789 6.116600 5.257211 2.498926 3.085340 1.777457 0.000000 7.701849 9.080836 4.191101 11.721158 5.317571 6.479703 5.282359 5.981373 2.835590 2.198083 1.106301 8.901484 10.091627 10.126383 11.358956 11.427671 12.518957 12.559360 6.793193 6.414601 4.640480 6.357283 5.049794 4.816962 5.465024 6.924416 6.377695 2.614482 3.133706 3.108036 2.553469 0.000000 7.760874 9.192071 4.204402 11.701474 5.311269 6.571027 5.630208 5.540653 2.836282 2.201239 1.106554 8.981208 10.148961 10.149222 11.430761 11.437643 12.574868 12.587565 6.695155 6.781702 4.365918 6.678500 5.724849 5.103465 4.876296 6.544328 5.730717 3.172401 2.582084 2.549109 3.116039 1.786782 0.000000 8.384942 9.471126 4.673119 12.737323 6.035028 7.029740 6.403243 6.595512 3.528102 2.198825 1.104938 9.473317 10.774874 10.970470 11.966002 12.326052 13.205628 13.377600 7.067858 7.008556 4.743684 7.503636 6.224179 6.092449 6.153978 7.649594 6.702268 3.808262 3.790170 2.523350 2.539914 1.785731 1.786576 0.000000 2.391040 4.003035 5.648534 2.701271 4.172736 3.792017 4.067943 4.000812 6.643918 8.049157 9.197376 2.747379 2.170360 1.094662 3.446821 2.191084 3.918027 3.450795 4.420960 4.362961 6.016998 3.121437 4.747789 4.689992 4.765279 3.060726 4.519477 6.654020 6.690752 8.259402 8.233331 9.250657 9.256488 10.167399 0.000000 4.047842 2.555330 7.417136 5.346621 6.422643 5.045828 6.894134 6.705938 8.837252 9.801519 11.262848 2.672168 2.172734 3.444538 1.093623 3.950411 2.194853 3.454571 5.004281 5.162670 7.386805 6.293712 7.108590 7.894236 7.784918 6.208102 6.639142 9.070078 9.236103 9.758100 9.629381 11.494780 11.589047 11.979369 4.334763 0.000000 5.821799 4.968147 9.478667 4.617348 8.276933 7.106267 8.510233 8.318258 10.811461 11.937575 13.330017 4.665111 3.432830 3.919146 2.173512 3.448849 1.095656 2.167664 7.213487 7.317591 9.537816 7.681332 8.834969 9.392579 9.309336 7.561418 8.354157 10.956302 11.078520 11.945842 11.853759 13.496391 13.561658 14.134696 5.013678 2.533392 0.000000 6.110132 6.201577 9.780679 2.691507 8.379719 7.579846 8.331851 8.176881 10.921093 12.247200 13.486903 5.411233 3.919269 3.446490 3.445014 2.187398 2.177113 1.097193 7.920141 7.946007 9.996159 7.337121 8.822515 9.003980 8.988833 7.209570 8.416357 10.950601 11.007812 12.362628 12.321472 13.558114 13.577892 14.413404 4.362101 4.360865 2.494544 0.000000 4.872100 6.327208 7.845771 1.015425 6.349424 6.228998 5.956519 5.908559 8.619354 10.113007 11.087108 5.104579 4.070559 2.664661 4.854210 2.105725 4.562252 3.376004 6.867446 6.781614 8.276316 4.920968 6.674555 6.267556 6.386951 4.835550 6.484798 8.512224 8.483430 10.380895 10.399316 11.047232 11.011091 12.124058 2.485955 5.929224 5.512067 3.704035 0.000000 6.029956 6.997595 9.328403 1.015363 7.836501 7.483061 7.524423 7.431493 10.213189 11.674998 12.720063 5.892486 4.562030 3.371795 4.851513 2.105879 4.069269 2.668143 8.024305 7.974784 9.692013 6.468994 8.164223 7.931349 8.000476 6.356809 7.885381 10.133527 10.124164 11.897487 11.904023 12.700570 12.675635 13.736263 3.713536 5.934173 4.775322 2.473853 1.743470 0.000000 1.0658225 0.1388865 0.1267671 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= 212 213 213 214 214 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 58414 LenC2= 9717 LenP2D= 30601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 211 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.122507776809 -805.278851684142 -0.156343907333 -805.415749583070 -0.136897898928 -804.339901083533 1.075848499538 -805.450820740166 -1.110919656633 -805.562970298141 -0.112149557975 -805.565637503983 -0.002667205842 -805.566068901432 -0.000431397449 -805.566134503313 -0.000065601881 -805.566137376805 -0.000002873492 -805.565974228828 0.000163147976 -805.565974372086 -0.000000143257 -805.565974509746 -0.000000137661 -805.565974673154 -0.000000163408 -805.565974709073 -0.000000035919 -805.565974709830 -0.000000000757 -805.565974709940 -0.000000000110 -805.565974709954 -0.000000000015 -805.565974710 18 8.027467122146e+02 -4.479241022724e+03 1.570130909854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73175952e-02 1.87465129e+00 1.72417789e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 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 1 1 1 -0.000085780 0.026206617 -0.005276202 0.015328441 -0.048649855 0.011232033 -0.003914964 -0.009628863 -0.011807665 0.001023180 -0.012876539 -0.002014640 -0.006846927 0.011338726 -0.003660195 0.030200086 -0.012513125 0.000263357 -0.014935490 0.000769760 -0.009038694 -0.019438790 0.010278822 0.005646115 0.028404955 -0.011495301 0.001534165 0.002524426 -0.002042037 -0.001515045 0.005490386 0.000233544 0.001096806 -0.035043024 0.027680194 -0.007990913 0.029958276 -0.006629689 0.003818549 0.003560628 0.017072760 0.004476755 -0.017945382 -0.021277674 -0.007672515 -0.003762840 0.038465111 0.007361847 -0.006430856 -0.001664993 -0.002070951 -0.017587841 -0.005684122 -0.006127085 0.002607074 -0.004294865 0.006390972 0.004062175 -0.004516596 -0.001851228 0.002225954 -0.006248074 0.009284676 -0.006691703 0.000501965 0.000913041 0.003516887 -0.004901691 -0.001468423 0.004474897 0.002601700 0.001609661 0.004844642 0.001583658 -0.002065803 -0.007100661 0.001663894 0.000235481 0.002539476 -0.002787192 0.006385423 -0.005469888 0.001015599 -0.004672573 -0.000213582 0.013211917 0.004949850 -0.000652409 -0.004490065 0.007250353 -0.002392447 -0.005685955 -0.002764345 0.000518722 0.003505787 -0.006642546 0.000568194 0.006612150 0.004050328 0.007257717 -0.001069056 0.000305138 0.005873348 0.000163312 0.000207410 0.004434786 -0.004997508 0.000978554 -0.005060409 -0.002876763 -0.002183811 -0.005180802 0.004446429 -0.000413086 0.001233830 0.003591828 0.000951946 -0.001894286 0.003386188 0.000293259 0.048649855 0.010915969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.592572267891 -805.592599957446 -0.000027689555 -805.592599846861 0.000000110585 -805.592600011354 -0.000000164493 -805.592600041225 -0.000000029871 -805.592600045479 -0.000000004254 -805.592600045673 -0.000000000194 -805.592600045698 -0.000000000025 -805.592600045696 0.000000000002 -805.592600046 9 8.014870702873e+02 -4.432814099960e+03 1.547847923789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.795751 -18.747665 -14.011396 -13.976345 -10.018113 -9.955674 -9.942556 -9.941166 -9.918695 -9.913749 -9.906409 -9.906083 -9.903499 -9.896096 -9.891194 -9.883260 -9.879752 -9.879658 -0.996049 -0.918142 -0.844430 -0.823875 -0.766871 -0.721741 -0.692759 -0.677104 -0.663827 -0.632528 -0.617807 -0.597940 -0.572802 -0.550539 -0.526714 -0.515199 -0.489222 -0.480202 -0.474705 -0.435203 -0.431490 -0.422590 -0.416426 -0.411384 -0.399923 -0.392749 -0.384452 -0.378609 -0.375046 -0.368994 -0.355802 -0.347119 -0.340789 -0.329434 -0.329205 -0.325517 -0.323187 -0.314437 -0.308836 -0.298989 -0.295531 -0.287096 -0.284023 -0.280964 -0.271501 -0.246210 -0.226813 -0.218267 -0.176888 -0.167161 -0.075153 -0.023317 0.018592 0.054065 0.055796 0.064162 0.089511 0.099329 0.101796 0.106987 0.111111 0.113376 0.116069 0.126631 0.129351 0.133813 0.136257 0.141895 0.144504 0.154558 0.162124 0.171226 0.173270 0.174995 0.178839 0.186543 0.189070 0.191845 0.196220 0.206389 0.209910 0.213949 0.216825 0.223340 0.226129 0.227636 0.234431 0.241435 0.252708 0.269986 0.277031 0.277842 0.281654 0.284533 0.289493 0.294696 0.303109 0.307588 0.313106 0.327479 0.332227 0.334843 0.342055 0.344742 0.352664 0.363335 0.369603 0.373202 0.376700 0.377644 0.385828 0.387324 0.404268 0.406103 0.416033 0.420994 0.423830 0.431008 0.441872 0.446342 0.461994 0.465592 0.473636 0.477757 0.497011 0.499213 0.507777 0.521629 0.531746 0.553466 0.566695 0.573461 0.612583 0.622993 0.632511 0.650024 0.675741 0.689188 0.703595 0.732674 0.739749 0.751674 0.784610 0.800951 0.811943 0.832260 0.858401 0.869881 0.879290 0.898214 0.906898 0.936314 0.945779 0.953111 0.960305 0.970426 0.981485 0.989957 1.016907 1.029082 1.031755 1.056611 1.074911 1.083698 1.091668 1.104664 1.106952 1.120524 1.122929 1.140120 1.157690 1.168430 1.180990 1.184914 1.196198 1.225104 1.252861 1.255462 1.287621 1.311110 1.330831 1.355388 1.362140 1.405244 1.480986 1.581423 1.685580 1.795790 22.284793 22.486593 22.500520 22.540994 22.555162 22.606550 22.616327 22.629493 22.641767 22.659703 22.665840 22.670431 22.702269 22.782575 31.490228 31.546369 41.528198 41.572275 29.115535 29.117097 22.047107 22.048424 15.956219 15.957505 15.957625 15.961033 15.953789 15.959171 15.955314 15.955788 15.953721 15.954627 15.958347 15.957844 15.956174 15.955961 2.479064 2.799789 1.844007 1.698673 1.581254 1.469889 1.595451 1.525788 1.699974 1.558290 1.330864 1.500188 1.541780 1.546077 1.389367 1.549856 1.464166 1.470481 1.358542 1.230690 1.283870 1.374722 1.274068 1.333702 1.344112 1.506023 1.287179 1.212123 1.909231 1.191508 1.065654 1.114523 1.093764 1.196891 1.152411 1.473785 1.162626 1.508700 1.408537 1.487617 1.440791 1.364089 1.129893 1.599364 1.303534 2.253466 1.270527 2.459518 1.488515 1.697322 1.801324 1.509209 1.962217 1.260288 2.124535 1.168397 1.006462 1.194976 1.229948 1.315068 1.261382 1.240334 1.663857 1.102556 1.355440 1.009428 1.166214 1.220212 1.217905 1.337105 1.477503 1.232036 1.466528 1.381109 1.284440 1.144511 1.140914 1.579758 1.435631 1.636569 1.177378 1.276469 1.363260 1.425622 1.408851 1.474606 1.394409 1.595638 1.832825 1.370218 1.350077 1.502383 1.338152 1.303486 1.305939 1.312739 1.277014 1.389294 1.551328 1.410422 1.251718 1.558385 1.553583 1.787357 1.597310 1.820321 1.563504 1.874119 1.581845 2.221829 2.037712 2.257238 2.225200 1.733115 2.460918 2.346876 1.500981 2.541313 2.217128 2.109444 2.318861 1.911463 1.707565 2.357952 2.334403 1.899110 1.674393 2.040607 2.035319 2.427814 2.382195 1.816962 1.932963 2.811749 2.268071 2.448647 2.330605 2.236921 2.850927 2.387873 2.229325 2.489270 2.506744 2.790504 2.753112 2.588571 2.763641 3.077723 2.870547 2.952864 3.076075 2.937498 2.913465 3.067843 3.051381 3.058061 3.077743 2.923135 2.848243 2.767718 2.625195 2.906313 2.689105 2.591112 2.667840 2.804237 2.662765 2.776498 2.641765 2.714756 2.648122 2.750880 2.729137 2.612497 2.607761 2.602040 2.718839 2.873622 2.810609 2.774284 2.802398 3.278594 3.003008 3.272214 3.144656 3.825082 5.026181 5.365725 57.410657 57.410937 57.408688 57.411298 57.405732 57.401676 57.396719 57.400347 57.398991 57.376100 57.383021 57.387717 57.396325 57.381306 80.071148 80.071161 105.849291 105.839727 8.014870702874D+02 PT4374.200S 2017-05-16T13:20:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 H H H -0.252787 -0.222647 -0.285528 -0.713408 0.308509 -0.341982 -0.779692 -0.776063 -0.339325 -0.405271 -0.687842 0.163899 0.310422 -0.542834 -0.430655 0.525195 -0.198478 -0.433897 0.214364 0.249766 0.226599 0.246473 0.239777 0.219077 0.229603 0.237158 0.209573 0.216840 0.185087 0.185979 0.222483 0.209513 0.206594 0.223732 0.249273 0.265900 0.231652 0.226271 0.303355 0.303314 0.00000 -9.95567 -9.94256 -9.94117 -9.91869 -9.91375 -9.90641 -9.90608 -9.90350 -9.89610 -9.89119 -9.88326 -9.87975 -9.87966 -0.99605 -0.91814 -0.84443 -0.82388 -0.76687 -0.72174 -0.69276 -0.67710 -0.66383 -0.63253 -0.61781 -0.59794 -0.57280 -0.55054 -0.52671 -0.51520 -0.48922 -0.48020 -0.47471 -0.43520 -0.43149 -0.42259 -0.41643 -0.41138 -0.39992 -0.39275 -0.38445 -0.37861 -0.37505 -0.36899 -0.35580 -0.34712 -0.34079 -0.32943 -0.32920 -0.32552 -0.32319 -0.31444 -0.30884 -0.29899 -0.29553 -0.28710 -0.28402 -0.28096 -0.27150 -0.24621 -0.22681 -0.21827 -0.17689 -0.16716 -0.07515 -0.02332 0.01859 0.05406 0.05580 0.06416 0.08951 0.09933 0.10180 0.10699 0.11111 0.11338 0.11607 0.12663 0.12935 0.13381 0.13626 0.14190 0.14450 0.15456 0.16212 0.17123 0.17327 0.17500 0.17884 0.18654 0.18907 0.19185 0.19622 0.20639 0.20991 0.21395 0.21683 0.22334 0.22613 0.22764 0.23443 0.24144 0.25271 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13237 0.85931 0.94544 0.90700 0.97930 1.18270 1.26060 0.18136 0.38897 0.46705 1.13253 0.85916 0.97467 0.86037 1.30351 1.05267 1.01997 0.44106 0.22825 0.38462 1.15936 0.83095 0.82805 0.80314 0.88999 1.04097 1.10876 0.08133 0.28702 0.29886 1.15902 0.83143 0.80946 0.75697 0.97988 0.94849 1.22918 0.22197 0.19749 0.57066 1.17444 0.81399 0.73459 0.47701 0.79455 0.85460 0.87994 -0.03488 -0.02380 0.04874 1.17447 0.81398 0.74910 0.63689 0.68352 0.90597 0.97992 0.03539 0.10417 0.24138 1.17423 0.81427 0.72448 0.70294 0.93107 0.90658 0.87591 0.24571 0.21121 0.15978 1.17426 0.81428 0.72472 0.69366 0.92501 0.90220 0.87763 0.23285 0.20173 0.17062 1.17434 0.81428 0.73156 0.62079 0.81341 0.87333 0.93868 0.02102 0.13035 0.21581 1.17430 0.81426 0.72412 0.61481 0.85004 0.88537 0.91876 0.06006 0.15434 0.18672 1.17426 0.81439 0.72473 0.68266 0.88205 0.90240 0.91668 0.16491 0.19809 0.22103 1.17461 0.81384 0.80452 0.23762 0.87671 0.84019 0.73230 0.06010 0.08845 0.17147 1.17435 0.81389 0.75416 0.46725 0.89238 0.92221 0.79487 -0.08261 -0.23539 0.22911 1.17430 0.81402 0.74243 0.58095 0.91874 0.91943 0.79726 0.11869 0.20984 0.25505 1.17435 0.81408 0.74898 0.55820 0.90370 0.94788 0.76830 0.05621 0.18896 0.23829 1.17443 0.81408 0.76818 0.30228 0.95033 0.82964 0.77776 -0.24929 -0.06530 0.18545 1.17442 0.81414 0.75637 0.51475 0.93593 0.91787 0.75126 0.07945 -0.00134 0.24493 1.17434 0.81415 0.74769 0.54164 0.91114 0.91514 0.79825 0.12575 0.12281 0.26503 0.51233 0.26551 0.51156 0.23612 0.50736 0.25881 0.50907 0.25391 0.50931 0.26163 0.51240 0.27103 0.51108 0.27617 0.50878 0.25672 0.51085 0.28512 0.51774 0.26757 0.51416 0.31623 0.51381 0.30158 0.51194 0.26771 0.51050 0.27962 0.51063 0.28187 0.51107 0.26859 0.51180 0.23541 0.51069 0.22111 0.51600 0.25867 0.51491 0.26582 0.49521 0.19641 0.49559 0.19807 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 H H H -0.304100 -0.256817 -0.328430 -0.704535 0.280816 -0.324788 -0.746183 -0.716968 -0.333568 -0.382775 -0.681193 0.200174 0.269778 -0.530707 -0.398939 0.512445 -0.187779 -0.415953 0.222161 0.252316 0.233828 0.237016 0.229064 0.216561 0.212745 0.234500 0.204028 0.214696 0.169605 0.184618 0.220349 0.209886 0.207499 0.220341 0.252792 0.268197 0.225324 0.219266 0.308386 0.306344 0.00000 -1.25939568e-01 1.89076983e+00 1.49953801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3201 4.8059 0.3811 4.8316 -85.9566 -105.8300 -112.3956 -10.0608 3.5419 -2.5166 15.4374 -4.4359 -11.0015 -10.0608 3.5419 -2.5166 -164.8890 39.1924 12.1074 -67.2586 36.6424 9.9165 0.9239 -14.0708 -0.5498 0.3495 -8948.9350 -1088.8959 -327.5253 -264.1977 43.1795 -180.2804 18.1452 -13.3227 33.4322 -1613.7925 -1783.1226 -261.2679 -35.2762 20.5076 -1.0827 0 -805.5926 4.033E-9 7.623E-6 11.4773557,-3.2980026,-8.1793531,-7.479957,2.633328,-1.8709963 C01 [X(C14H22N2O2)] -0.1259396 1.8907698 0.1499538 @ -0.000000020 -0.000029538 0.000004444 0.000001148 -0.000030980 0.000006095 -0.000005747 -0.000007321 -0.000002989 0.000000711 -0.000006864 -0.000003588 0.000002392 0.000007854 -0.000002539 -0.000021436 0.000006736 0.000001518 -0.000002492 -0.000003464 -0.000000110 -0.000002742 0.000003001 0.000001509 0.000008108 0.000004661 0.000001082 0.000001039 0.000002763 0.000000079 -0.000000365 -0.000002991 -0.000001998 0.000008959 0.000059719 -0.000001702 0.000006359 -0.000007622 0.000002235 -0.000003802 0.000001340 0.000000533 -0.000008390 -0.000000992 0.000002754 0.000002782 0.000006343 -0.000001280 0.000004267 0.000002154 0.000003091 -0.000000460 -0.000004516 0.000000484 0.000000814 0.000000992 0.000002242 0.000001423 -0.000002343 0.000002997 -0.000000609 0.000003066 0.000002967 0.000002026 -0.000002938 -0.000000726 0.000000766 -0.000002973 -0.000000628 0.000000924 -0.000002145 -0.000003379 0.000000627 0.000001557 -0.000002707 0.000001542 0.000001051 -0.000003445 0.000001782 0.000002329 -0.000001893 -0.000001536 -0.000002236 -0.000000352 -0.000001370 0.000000809 -0.000002413 0.000000428 0.000000722 0.000000166 -0.000000684 -0.000001053 0.000001205 0.000000006 -0.000003109 -0.000001240 -0.000000551 0.000000951 -0.000002604 0.000000300 0.000000189 0.000000947 0.000001015 -0.000000746 -0.000002215 0.000002694 0.000000755 0.000005475 -0.000000249 0.000000787 0.000003239 0.000000456 0.000001002 -0.000000652 -0.000000731 0.000001388 -0.000004367 0.000000618 0.000001666 -0.000002234 228.16199999999986 AuxInfo=1/0/N:11,7,8,10,17,15,18,9,14,6,13,16,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s3;s9;s10;s1s2;s12;s13;s13;s4s14;s15;s16s17;s6;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000050699 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:11,7,8,10,17,15,18,9,14,6,13,16,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s3;s9;s10;s1s2;s12;s13;s13;s4s14;s15;s16s17;s6;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2986.inp" -scrdir="/scratch/" chk=000050699-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000050699 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 16 16 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000297 0.000047 0.099174 0.027304 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278092e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1277.8865054348 224 520 224 68 68 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:11,7,8,10,17,15,18,9,14,6,13,16,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s3;s9;s10;s1s2;s12;s13;s13;s4s14;s15;s16s17;s6;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328756 0.000000 3.716893 5.009244 0.000000 5.036966 6.136926 8.314018 0.000000 2.460595 4.252238 1.497204 6.822890 0.000000 1.487250 2.738801 2.391599 6.479988 1.546893 0.000000 2.961516 4.974597 2.495544 6.536343 1.546499 2.522790 0.000000 2.895913 4.826898 2.543785 6.449760 1.555832 2.547452 2.547715 0.000000 4.993908 6.469059 1.480915 9.211775 2.562413 3.792824 2.994561 3.243844 0.000000 6.194702 7.313524 2.479617 10.666859 3.884169 4.834391 4.433589 4.574633 1.542860 0.000000 7.530566 8.803694 3.862720 11.727882 5.123199 6.243910 5.406263 5.653864 2.566317 1.543342 0.000000 1.400412 1.256692 4.834266 4.985698 3.756336 2.449522 4.289800 4.155005 6.212274 7.277985 8.691470 0.000000 2.403580 2.444689 6.104254 3.738773 4.851258 3.774429 5.134850 4.984870 7.396439 8.579772 9.933145 1.492550 0.000000 2.765765 3.705890 6.356274 2.448573 4.937043 4.252458 4.952867 4.837415 7.474752 8.811791 10.040508 2.537133 1.414681 0.000000 3.704511 2.890094 7.318026 4.253249 6.159266 4.939256 6.492349 6.314385 8.671127 9.769793 11.173780 2.493354 1.419256 2.462779 0.000000 4.187964 4.902830 7.744928 1.396219 6.300981 5.674436 6.205940 6.083801 8.811806 10.184426 11.372286 3.838717 2.460770 1.422259 2.857034 0.000000 4.840510 4.298631 8.536167 3.738407 7.282254 6.188189 7.477202 7.298161 9.832233 11.008937 12.370071 3.788221 2.437056 2.823520 1.410235 2.461340 0.000000 5.039292 5.126161 8.729117 2.452663 7.350810 6.500212 7.365158 7.209693 9.903121 11.202191 12.468588 4.314145 2.822085 2.451153 2.453984 1.426602 1.409940 0.000000 2.118138 2.585422 2.628915 7.041722 2.210276 1.107095 3.502582 2.840163 4.093113 4.900144 6.387183 2.658392 4.064185 4.740818 5.061291 6.140223 6.373233 6.833081 0.000000 2.123976 2.803534 2.651206 6.988356 2.192038 1.103691 2.723648 3.511278 3.990428 4.875299 6.285953 2.774878 4.132181 4.733330 5.172180 6.129481 6.456883 6.865940 1.793680 0.000000 3.966252 4.937949 1.031952 8.683060 2.090164 2.607509 3.398046 2.733231 2.076342 2.611900 4.080509 4.923320 6.253294 6.635008 7.380898 8.031264 8.641807 8.932264 2.390569 3.003306 0.000000 2.550491 4.705778 3.438582 5.491515 2.180270 2.708491 1.103315 2.842733 4.069713 5.520856 6.498961 3.816081 4.392923 4.031843 5.765404 5.210780 6.628575 6.406601 3.760243 2.967449 4.231615 0.000000 3.440412 5.107714 2.660980 7.190155 2.190587 2.809065 1.104833 3.509270 3.111677 4.335064 5.301000 4.602548 5.543257 5.519472 6.810839 6.777250 7.849684 7.844090 3.800132 2.556294 3.632681 1.792889 0.000000 3.917712 6.023922 2.877288 6.973967 2.207483 3.499072 1.104459 2.755023 2.834025 4.329852 5.026966 5.288206 6.035599 5.676875 7.426623 6.837424 8.333388 8.089783 4.377509 3.777217 3.799300 1.786409 1.793894 0.000000 3.925679 5.918491 2.823846 7.047689 2.202736 3.512162 2.821802 1.105504 2.984347 4.337010 5.161591 5.228826 5.993024 5.696206 7.348084 6.860437 8.269283 8.068859 3.833204 4.364093 3.099941 3.264704 3.796958 2.578696 0.000000 2.578004 4.683506 3.497106 5.387187 2.208150 2.832776 2.789621 1.104101 4.236201 5.630324 6.677821 3.784196 4.314132 3.944484 5.669716 5.102231 6.513496 6.286217 3.247486 3.822106 3.742361 2.640014 3.832674 3.047344 1.792010 0.000000 3.221061 4.729099 2.808709 6.923890 2.205656 2.774887 3.515203 1.107156 3.632382 4.706673 5.869951 4.245081 5.151167 5.196325 6.360472 6.439286 7.395460 7.437541 2.615047 3.810524 2.570123 3.830618 4.364971 3.797972 1.792060 1.786468 0.000000 5.178669 6.778319 2.114222 9.146244 2.848334 4.095994 2.675092 3.722506 1.105902 2.168331 2.797375 6.437012 7.544065 7.526870 8.846636 8.823170 9.958367 9.957451 4.636778 4.115893 2.971528 3.762698 2.569676 2.358012 3.427533 4.553735 4.351492 0.000000 5.306724 6.975905 2.183561 9.143938 2.874147 4.284330 3.326826 2.994024 1.119263 2.176872 2.772050 6.591453 7.661109 7.590623 8.981837 8.866319 10.068772 10.027521 4.542951 4.710752 2.570862 4.301242 3.742061 2.897509 2.392441 3.978333 3.370621 1.786695 0.000000 6.322933 7.262479 2.720321 10.890170 4.134001 4.944608 5.004597 4.605294 2.178253 1.110485 2.180654 7.317518 8.651413 8.965659 9.785371 10.346836 11.049757 11.308556 4.765502 5.116194 2.411088 6.038652 5.040517 4.985754 4.431779 5.704294 4.472893 3.085662 2.539202 0.000000 6.231964 7.105487 2.682966 10.891383 4.123671 4.805246 4.593345 5.107515 2.164392 1.106566 2.190401 7.201924 8.565705 8.920469 9.683659 10.316213 10.967738 11.257925 4.885485 4.603925 2.862736 5.664256 4.244947 4.676518 5.053789 6.116600 5.257211 2.498926 3.085341 1.777457 0.000000 7.701848 9.080836 4.191100 11.721158 5.317571 6.479703 5.282359 5.981372 2.835589 2.198083 1.106301 8.901484 10.091627 10.126382 11.358956 11.427670 12.518956 12.559360 6.793193 6.414601 4.640480 6.357283 5.049793 4.816962 5.465023 6.924416 6.377695 2.614481 3.133706 3.108036 2.553469 0.000000 7.760874 9.192071 4.204401 11.701473 5.311268 6.571027 5.630208 5.540652 2.836281 2.201239 1.106554 8.981208 10.148961 10.149222 11.430760 11.437643 12.574867 12.587565 6.695155 6.781701 4.365918 6.678500 5.724849 5.103465 4.876295 6.544328 5.730716 3.172401 2.582084 2.549109 3.116039 1.786782 0.000000 8.384942 9.471126 4.673119 12.737323 6.035028 7.029741 6.403243 6.595512 3.528101 2.198825 1.104937 9.473317 10.774874 10.970470 11.966002 12.326052 13.205628 13.377600 7.067858 7.008555 4.743684 7.503637 6.224178 6.092449 6.153978 7.649594 6.702268 3.808262 3.790170 2.523350 2.539914 1.785731 1.786576 0.000000 2.391041 4.003035 5.648534 2.701270 4.172737 3.792018 4.067944 4.000812 6.643919 8.049157 9.197376 2.747380 2.170360 1.094662 3.446821 2.191084 3.918027 3.450796 4.420960 4.362961 6.016998 3.121436 4.747789 4.689992 4.765279 3.060726 4.519478 6.654019 6.690752 8.259403 8.233331 9.250656 9.256488 10.167399 0.000000 4.047842 2.555329 7.417136 5.346621 6.422643 5.045827 6.894133 6.705938 8.837252 9.801519 11.262848 2.672167 2.172733 3.444538 1.093623 3.950411 2.194852 3.454571 5.004280 5.162670 7.386804 6.293712 7.108590 7.894237 7.784917 6.208102 6.639142 9.070077 9.236102 9.758100 9.629381 11.494780 11.589046 11.979369 4.334763 0.000000 5.821799 4.968146 9.478667 4.617348 8.276933 7.106267 8.510233 8.318258 10.811462 11.937575 13.330017 4.665112 3.432830 3.919146 2.173512 3.448849 1.095656 2.167664 7.213487 7.317592 9.537816 7.681332 8.834969 9.392580 9.309336 7.561418 8.354158 10.956302 11.078520 11.945843 11.853759 13.496391 13.561658 14.134696 5.013679 2.533393 0.000000 6.110132 6.201576 9.780679 2.691507 8.379719 7.579845 8.331851 8.176881 10.921093 12.247200 13.486903 5.411233 3.919269 3.446490 3.445014 2.187398 2.177114 1.097193 7.920140 7.946007 9.996159 7.337121 8.822514 9.003980 8.988833 7.209570 8.416357 10.950601 11.007812 12.362628 12.321472 13.558113 13.577891 14.413403 4.362100 4.360865 2.494544 0.000000 4.872100 6.327208 7.845771 1.015425 6.349425 6.228998 5.956519 5.908559 8.619354 10.113007 11.087109 5.104580 4.070560 2.664661 4.854210 2.105726 4.562252 3.376004 6.867446 6.781614 8.276316 4.920968 6.674555 6.267556 6.386952 4.835549 6.484798 8.512224 8.483429 10.380896 10.399316 11.047231 11.011091 12.124058 2.485955 5.929225 5.512067 3.704035 0.000000 6.029956 6.997595 9.328403 1.015363 7.836501 7.483061 7.524423 7.431493 10.213189 11.674998 12.720063 5.892486 4.562030 3.371795 4.851513 2.105879 4.069269 2.668142 8.024305 7.974785 9.692013 6.468994 8.164223 7.931349 8.000476 6.356809 7.885381 10.133526 10.124164 11.897487 11.904023 12.700569 12.675635 13.736262 3.713536 5.934173 4.775322 2.473853 1.743470 0.000000 C14H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:11,7,8,10,17,15,18,9,14,6,13,16,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,9.3,11.3,12.3,13.3,17.1/rA:40OO1NNCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s5;s5;s3;s9;s10;s1s2;s12;s13;s13;s4s14;s15;s16s17;s6;s6;s3;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s11;s14;s15;s17;s18;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0658225 0.1388865 0.1267671 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= 58414 LenC2= 9717 LenP2D= 30601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 7.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 209 209 210 210 211 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.172518708182 -805.315371965760 -0.142853257578 -805.399577552128 -0.084205586368 -804.652073641256 0.747503910871 -805.525249906530 -0.873176265273 -805.575897781824 -0.050647875294 -805.592091234210 -0.016193452386 -805.592565856559 -0.000474622349 -805.592636272615 -0.000070416056 -805.592651993295 -0.000015720680 -805.592570493825 0.000081499470 -805.592570587360 -0.000000093535 -805.592570749910 -0.000000162549 -805.592570879350 -0.000000129441 -805.592570925880 -0.000000046530 -805.592570926775 -0.000000000895 -805.592570926850 -0.000000000075 -805.592570926851 -0.000000000001 -805.592570927 18 8.014872538980e+02 -4.432814225644e+03 1.547847895384e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239554. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.74D+02 1.01D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.46D+02 3.04D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 5.08D-01 8.47D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 2.10D-04 1.45D-03. 65 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 2.58D-08 1.74D-05. 5 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.78D-12 2.50D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 8.98D-16 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 552 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.536 -6.865 183.728 -1.496 -1.049 108.502 363.805 -13.599 383.228 -2.924 -3.034 172.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2660.300S 2017-05-16T13:32:10.000+02:00 -18.79576 -18.74767 -14.01139 -13.97633 -10.01812 -9.95567 -9.94256 -9.94116 -9.91870 -9.91375 -9.90641 -9.90608 -9.90350 -9.89610 -9.89119 -9.88326 -9.87974 -9.87965 -0.99606 -0.91815 -0.84443 -0.82387 -0.76687 -0.72174 -0.69276 -0.67710 -0.66383 -0.63253 -0.61780 -0.59794 -0.57280 -0.55054 -0.52671 -0.51520 -0.48922 -0.48021 -0.47471 -0.43520 -0.43149 -0.42259 -0.41643 -0.41138 -0.39992 -0.39275 -0.38445 -0.37861 -0.37505 -0.36899 -0.35580 -0.34712 -0.34079 -0.32943 -0.32920 -0.32552 -0.32318 -0.31444 -0.30884 -0.29899 -0.29553 -0.28709 -0.28402 -0.28097 -0.27150 -0.24622 -0.22682 -0.21827 -0.17689 -0.16715 -0.07516 -0.02332 0.01859 0.05407 0.05579 0.06416 0.08952 0.09933 0.10180 0.10699 0.11111 0.11338 0.11606 0.12663 0.12936 0.13381 0.13626 0.14189 0.14450 0.15456 0.16212 0.17124 0.17327 0.17500 0.17884 0.18657 0.18908 0.19184 0.19622 0.20639 0.20991 0.21395 0.21683 0.22335 0.22612 0.22763 0.23444 0.24143 0.25271 0.26998 0.27704 0.27784 0.28166 0.28454 0.28950 0.29468 0.30312 0.30758 0.31310 0.32749 0.33222 0.33484 0.34208 0.34474 0.35267 0.36333 0.36960 0.37320 0.37669 0.37766 0.38586 0.38733 0.40427 0.40609 0.41603 0.42098 0.42385 0.43101 0.44188 0.44635 0.46200 0.46560 0.47363 0.47776 0.49703 0.49922 0.50777 0.52163 0.53175 0.55346 0.56670 0.57344 0.61261 0.62300 0.63250 0.65004 0.67577 0.68917 0.70359 0.73267 0.73974 0.75168 0.78462 0.80095 0.81195 0.83226 0.85838 0.86988 0.87929 0.89821 0.90691 0.93630 0.94577 0.95312 0.96030 0.97044 0.98149 0.98995 1.01690 1.02909 1.03175 1.05661 1.07491 1.08370 1.09167 1.10466 1.10696 1.12051 1.12293 1.14013 1.15769 1.16842 1.18098 1.18490 1.19620 1.22510 1.25284 1.25547 1.28762 1.31111 1.33084 1.35540 1.36214 1.40525 1.48099 1.58144 1.68557 1.79576 22.28479 22.48659 22.50052 22.54099 22.55516 22.60655 22.61633 22.62949 22.64178 22.65970 22.66584 22.67043 22.70227 22.78257 31.49023 31.54638 41.52819 41.57227 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O 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 H H H -0.304070 -0.256795 -0.328431 -0.704569 0.281084 -0.325071 -0.746233 -0.716891 -0.333583 -0.382737 -0.681154 0.200126 0.269857 -0.530916 -0.398906 0.512457 -0.187803 -0.415860 0.222222 0.252373 0.233821 0.237004 0.229049 0.216548 0.212724 0.234456 0.203990 0.214692 0.169605 0.184611 0.220339 0.209874 0.207484 0.220329 0.252856 0.268197 0.225338 0.219256 0.308383 0.306343 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 O O N N C C C C C C C C C C C C C C -0.304070 -0.256795 -0.094610 -0.089843 0.281084 0.149525 -0.063632 -0.065720 0.050714 0.022213 -0.043468 0.200126 0.269857 -0.278060 -0.130709 0.512457 0.037535 -0.196604 0.00000 -1.29877854e-01 1.87317815e+00 2.94957616e-01 2.47535735e+02 -6.86488262e+00 1.83728182e+02 -1.49604999e+00 -1.04853427e+00 1.08501556e+02 -23.1367 -4.1367 -0.0009 -0.0007 -0.0005 0.5170 10.2968 23.1301 36.2349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.7116 22.9567 36.1699 38.6889 57.8212 68.0673 97.1866 125.4776 140.4808 174.2863 195.0593 198.2606 218.3040 219.0725 222.1644 262.7128 270.5417 295.9560 331.7394 351.4537 361.6503 365.8966 373.3977 373.8231 421.5544 434.2111 452.4790 502.1729 534.0923 539.5214 563.5592 658.8986 673.2900 685.4873 727.6816 745.5333 757.9373 789.4844 808.7749 882.5133 892.4615 895.9650 898.6992 902.2844 908.3492 912.4969 933.0902 947.9473 981.4363 981.9100 993.9787 1011.6987 1032.1789 1051.3972 1054.0988 1093.0916 1109.1460 1114.7151 1129.2284 1167.3779 1176.1492 1202.3845 1214.9306 1225.9118 1250.5802 1267.6547 1280.9894 1300.6827 1307.3989 1327.4270 1349.4339 1364.0613 1368.3443 1388.0472 1390.0301 1401.7714 1451.6897 1456.1474 1459.0531 1462.4873 1471.1985 1476.3039 1478.3068 1482.4655 1484.3813 1488.1563 1488.2766 1496.1256 1592.3677 1609.2043 1630.3285 1643.9290 2859.3466 2966.5068 2972.8042 2974.9612 2987.1675 2999.7769 3015.7341 3037.0268 3065.7860 3071.2083 3076.8486 3078.9356 3082.6325 3085.2262 3096.3898 3120.1887 3146.5374 3154.6076 3174.7794 3400.0456 3568.9295 3709.4693 2.5719 3.9175 4.3311 1.9399 4.8241 3.7747 3.8985 3.1261 2.2575 3.2653 3.2448 2.2009 1.2865 1.9320 2.4651 2.6021 1.3359 2.5285 2.1128 5.3297 1.2199 2.6678 2.9094 1.1064 2.1192 2.9156 3.6133 4.1141 5.0147 4.7433 3.5512 3.8732 1.8951 2.3036 3.5145 3.7497 1.0834 5.1042 1.5921 1.5154 1.6063 2.1958 1.9694 2.3438 1.4847 1.8172 1.3778 3.0038 1.3597 5.6724 1.7481 1.4053 1.5656 3.0737 3.2109 2.3573 1.4242 2.1422 1.6441 1.6912 1.0982 2.1266 2.3740 1.3485 2.2556 1.8296 1.1337 1.5232 1.4599 2.1803 1.5493 1.5114 1.2197 1.2257 1.2152 8.3070 1.1095 1.7584 1.5496 1.0601 1.0786 1.0956 1.0497 1.0625 1.0901 2.3060 1.1969 1.0837 6.4533 8.9965 3.5728 1.3998 1.0709 1.0642 1.0359 1.0363 1.0362 1.0591 1.0850 1.0981 1.0990 1.1008 1.0991 1.1039 1.1001 1.1001 1.0990 1.0878 1.0929 1.0914 1.0966 1.0732 1.0449 1.1041 0.0004 0.0012 0.0033 0.0017 0.0095 0.0103 0.0217 0.0290 0.0262 0.0584 0.0727 0.0510 0.0361 0.0546 0.0717 0.1058 0.0576 0.1305 0.1370 0.3879 0.0940 0.2104 0.2390 0.0911 0.2219 0.3239 0.4359 0.6113 0.8428 0.8135 0.6645 0.9907 0.5062 0.6378 1.0965 1.2280 0.3667 1.8744 0.6136 0.6954 0.7538 1.0386 0.9372 1.1242 0.7218 0.8915 0.7068 1.5903 0.7716 3.2222 1.0176 0.8475 0.9827 2.0019 2.1021 1.6595 1.0323 1.5683 1.2352 1.3579 0.8950 1.8114 2.0646 1.1940 2.0784 1.7323 1.0961 1.5183 1.4702 2.2635 1.6622 1.6569 1.3455 1.3914 1.3833 9.6172 1.3776 2.1968 1.9436 1.3359 1.3755 1.4068 1.3516 1.3758 1.4151 3.0088 1.5620 1.4293 9.6410 13.7261 5.5951 2.2289 5.1588 5.5178 5.3940 5.4039 5.4475 5.6154 5.8137 5.9673 6.0861 6.1173 6.1304 6.1659 6.1591 6.1698 6.2083 6.2395 6.3751 6.3990 6.5121 7.3099 7.8417 8.9508 0.5288 0.2420 0.5316 0.7442 0.8680 0.1078 0.8996 1.0607 3.4247 0.2024 2.0786 1.4300 0.4086 1.3189 5.2268 5.1469 1.0028 0.3218 2.0887 7.2650 285.2943 4.9109 0.8700 25.9507 10.9790 0.1006 7.1637 1.9802 0.7005 5.5928 3.8279 28.9894 60.2018 8.4729 50.1407 3.6390 6.4483 9.6583 32.6381 2.9771 15.4014 4.4921 3.8323 0.6024 10.8103 6.0938 2.0234 55.4818 2.3888 12.6662 13.0600 9.2552 29.0936 70.1422 233.9004 8.9644 0.7341 12.8746 4.4375 57.1533 23.4548 342.6937 139.4060 3.4598 7.9542 6.3785 1.8393 39.4276 0.6922 53.7660 42.8836 5.8074 31.8423 22.5823 10.9333 13.0766 15.2842 12.4862 14.9246 2.1284 0.3325 17.9075 12.5527 10.5953 5.1661 55.0755 3.5812 14.6657 71.9428 258.7381 8.1083 186.3431 89.4017 32.9146 27.0204 37.2134 16.5900 18.1085 23.5104 16.7236 23.8346 77.9461 49.5223 23.5823 18.7967 54.6073 42.8277 15.0298 24.2097 6.3530 9.1273 3.2073 60.9398 21.3969 8 8 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 1 1 1 0.00 -0.01 0.09 0.00 0.00 -0.05 0.00 0.01 0.07 0.01 0.00 0.13 0.00 0.00 0.02 0.00 -0.01 0.12 -0.01 -0.10 -0.06 0.01 0.11 -0.05 0.00 -0.01 -0.07 0.00 0.02 0.08 0.00 -0.01 -0.10 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.00 -0.05 0.01 0.05 0.17 0.00 -0.09 0.16 0.02 0.11 0.15 -0.01 -0.11 -0.08 -0.01 -0.18 -0.02 -0.01 -0.09 -0.14 0.01 0.13 -0.12 0.00 0.11 -0.08 0.01 0.19 0.01 0.00 -0.18 -0.15 -0.01 0.13 -0.21 0.02 0.21 0.19 -0.01 -0.14 0.24 -0.01 -0.22 -0.21 0.00 0.16 -0.26 0.00 0.01 0.03 0.00 0.00 0.14 -0.01 0.00 -0.17 0.00 0.00 -0.20 0.00 0.00 -0.06 0.01 0.00 0.20 0.01 0.00 0.11 0.00 0.01 0.11 0.01 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