Gaussian 09 GINC-KIMIK2022 CBGUSER 000182729 EM64L-G09RevD.01 16-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 226.24139999999989 0 1 AuxInfo=1/0/N:14,15,16,12,13,10,9,8,7,11,17,5,4,6,3,2,1/E:(1,2,3)(4,5)/CRV:11.2,15.1/rA:44SiON1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s1;s4;s5;s7;s8s9;s5;s1;s1;s6;s6;s6;s3s11;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20523.inp" -scrdir="/scratch/" chk=000182729.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182729 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 28 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 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 6 12 13 4 17 5 7 18 8 11 19 14 15 16 9 20 21 10 22 23 10 24 25 26 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.5939 1.919 1.8622 1.862 1.4055 1.1562 1.5498 1.5417 1.116 1.5424 1.5422 1.119 1.5437 1.544 1.5465 1.5328 1.1059 1.1104 1.5357 1.1083 1.1071 1.5321 1.1064 1.1081 1.1068 1.1075 1.45 1.133 1.1134 1.0986 1.1023 1.0988 1.102 1.0982 1.0995 1.0963 1.0966 1.0962 1.0959 1.1032 1.0965 1.0964 1.0969 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 6 6 12 2 2 2 5 5 7 4 4 4 8 8 11 1 1 1 14 14 15 4 4 4 9 9 20 5 5 5 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 5 5 5 17 17 28 1 1 1 30 30 31 1 1 1 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 6 6 6 42 42 43 1 1 1 1 1 1 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 12 13 12 13 13 5 7 18 7 18 18 8 11 19 11 19 19 14 15 16 15 16 16 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 108.2543 109.5694 108.7667 110.3281 110.4131 109.4778 108.8003 107.4072 105.3823 112.2348 111.0707 111.6048 109.962 110.4065 107.8716 110.9365 109.1504 108.4384 110.428 110.7309 108.7601 109.062 109.045 108.778 112.4489 109.1339 109.2888 110.5615 109.8763 105.2748 113.3302 108.5302 110.4044 109.8759 109.0929 105.2974 111.4669 109.7936 109.9323 110.1172 109.5986 105.775 111.9874 109.6176 109.8889 109.9435 109.5397 105.6694 112.0079 109.1042 110.7995 109.4159 110.1885 105.0803 111.8387 109.1348 111.4031 108.246 108.1192 107.9745 109.1619 112.2582 111.0043 108.2676 108.1258 107.9004 111.9949 110.8766 112.0838 107.1013 107.5783 106.9262 112.1354 111.8348 110.9013 107.731 107.0277 106.9355 112.1722 110.5077 112.3419 106.7604 107.903 106.8521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A85 A86 A87 A88 1 3 1 3 2 17 2 17 4 11 4 11 28 22 28 22 -1 -1 -2 -2 190.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1778 181.5641 180.0238 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 6 6 6 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 6 6 6 12 12 12 2 2 2 7 7 7 18 18 18 2 2 2 5 5 5 18 18 18 4 4 4 11 11 11 19 19 19 4 4 4 8 8 8 19 19 19 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 1 14 14 14 15 15 15 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 7 18 5 7 18 5 7 18 14 15 16 14 15 16 14 15 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 11 19 8 11 19 8 11 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 17 28 29 17 28 29 17 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 -5.2786 116.6252 -126.6038 -125.7383 -3.8345 112.9364 117.0719 -121.0243 -4.2533 -52.7426 68.1615 -172.363 67.146 -171.9499 -52.4744 -171.7036 -50.7995 68.676 65.7057 -174.5535 -55.4211 -53.3862 66.3545 -174.513 -175.0921 -55.3513 63.7811 -176.7614 -56.7099 64.1466 -58.1125 61.9391 -177.2044 63.5422 -176.4062 -55.5497 -179.0688 -56.3336 61.9952 62.208 -175.0568 -56.728 -63.5093 59.226 177.5548 -148.2586 88.6773 -25.9592 -28.7182 -151.7823 93.5812 96.7073 -26.3568 -140.9933 -31.621 -153.9693 91.0973 -154.0433 83.6084 -31.3251 86.5278 -35.8205 -150.754 178.052 56.7571 -58.4632 -59.7843 178.9209 63.7006 60.0705 -61.2244 -176.4447 61.1656 -179.2647 -59.8577 -60.7282 58.8416 178.2485 -179.3862 -59.8165 59.5905 63.0639 -58.0791 -177.349 -175.2257 63.6313 -55.6387 -56.4008 -177.5438 63.1862 63.4856 -177.5086 -58.2757 -56.9925 62.0133 -178.7538 -175.828 -56.8223 62.4107 -31.5044 -153.8016 90.2314 90.7558 -31.5414 -147.5084 -153.4711 84.2317 -31.7353 -27.7751 -150.0805 94.2064 93.8223 -28.4831 -144.1962 -151.2162 86.4784 -29.2347 62.1555 -175.7251 -60.0256 -175.7338 -53.6144 62.0851 -59.7734 62.3459 178.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 12880 NPrTT= 62565 LenC2= 11948 LenP2D= 37700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.24D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00215 0.00225 0.00228 0.00243 0.00253 0.00317 0.00447 0.00686 0.00830 0.01272 0.01337 0.01971 0.02074 0.03297 0.03476 0.03603 0.03811 0.04055 0.04317 0.04430 0.04590 0.04756 0.04799 0.04827 0.04869 0.05038 0.05084 0.05201 0.05231 0.05243 0.05304 0.05341 0.05430 0.05519 0.05528 0.05546 0.05724 0.05902 0.06021 0.06079 0.06106 0.06165 0.06317 0.06909 0.07660 0.07917 0.08085 0.08184 0.08278 0.08525 0.09156 0.09831 0.10698 0.11542 0.12095 0.13789 0.14403 0.14496 0.15008 0.15196 0.15563 0.15867 0.15949 0.15952 0.15988 0.15997 0.16000 0.16005 0.16012 0.16017 0.16024 0.16097 0.16162 0.16316 0.16600 0.16919 0.17946 0.18525 0.18836 0.19395 0.20992 0.21691 0.23160 0.24723 0.26900 0.27301 0.27790 0.28009 0.28069 0.28308 0.28622 0.28772 0.29361 0.29607 0.30454 0.31774 0.32037 0.32250 0.32645 0.32783 0.32799 0.32868 0.32907 0.32943 0.32981 0.33108 0.33274 0.33419 0.33553 0.33683 0.33771 0.33865 0.33940 0.34029 0.34056 0.34068 0.34089 0.34094 0.34116 0.34130 0.34624 0.37339 0.39533 0.45520 1.22381 RFO step: Lambda=-9.99344475D-09. 1 2 0.00068011 0.00000022 0.00000022 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.32752 3.66418 3.60904 3.61482 2.76516 2.25646 2.92218 2.94397 2.10763 2.94556 2.93478 2.09460 2.93737 2.93518 2.93702 2.94156 2.09410 2.09090 2.94495 2.08956 2.09458 2.92136 2.09035 2.09296 2.08964 2.09449 2.78124 2.08829 2.09532 2.08771 2.08993 2.08825 2.08994 2.08794 2.08969 2.08844 2.09548 2.09147 2.09162 2.08946 2.09525 2.09133 2.09497 2.09260 1.80287 1.91457 1.90548 1.95071 1.96668 1.91965 1.89595 1.94756 1.89971 1.92022 1.88645 1.91278 1.91400 1.93058 1.87125 1.95838 1.91074 1.87644 1.90434 1.91574 1.91689 1.90635 1.91216 1.90829 1.96657 1.90834 1.87396 1.91794 1.92190 1.87231 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-0.00016 -0.00020 -0.00024 -0.00022 -0.00021 -0.00025 -0.00024 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00005 0.00000 0.00001 -0.00002 3.32754 3.66417 3.60902 3.61482 2.76515 2.25646 2.92218 2.94398 2.10763 2.94556 2.93478 2.09459 2.93737 2.93519 2.93701 2.94157 2.09409 2.09092 2.94494 2.08956 2.09457 2.92133 2.09035 2.09295 2.08964 2.09449 2.78125 2.08829 2.09532 2.08772 2.08992 2.08825 2.08994 2.08794 2.08967 2.08845 2.09548 2.09147 2.09162 2.08946 2.09525 2.09133 2.09497 2.09259 1.80280 1.91448 1.90559 1.95075 1.96663 1.91969 1.89588 1.94757 1.89970 1.92020 1.88648 1.91284 1.91403 1.93061 1.87124 1.95837 1.91071 1.87641 1.90434 1.91573 1.91695 1.90629 1.91213 1.90832 1.96660 1.90834 1.87395 1.91796 1.92186 1.87230 1.96617 1.89536 1.90762 1.92466 1.91161 1.85501 1.93191 1.91854 1.91965 1.93203 1.90209 1.85819 1.93470 1.91803 1.92184 1.93111 1.89903 1.85756 1.97161 1.89259 1.91671 1.91359 1.89651 1.87019 1.93610 1.93976 1.93403 1.88785 1.88227 1.88167 1.92730 1.94849 1.94341 1.88237 1.87333 1.88610 1.94171 1.91948 1.95167 1.88821 1.88412 1.87625 1.95202 1.94399 1.91960 1.88721 1.87657 1.88176 1.95418 1.91636 1.95577 1.87395 1.88710 1.87286 3.86491 3.13218 3.81265 3.13444 0.22965 2.56877 -1.79894 -2.07692 0.26220 2.17767 2.27654 -1.66753 0.24794 -0.96954 1.11879 -3.06577 1.08734 -3.10751 -1.00888 -3.02357 -0.93524 1.16339 0.96878 3.06985 -1.12144 -1.01997 1.08110 -3.11019 3.06496 -1.11715 0.97474 -3.08935 -0.99532 1.11447 -1.09695 0.99708 3.10687 1.09227 -3.09688 -0.98709 -2.99321 -0.82409 1.21694 1.15346 -2.96061 -0.91958 -0.93465 1.23447 -3.00769 -2.64266 1.50232 -0.52357 -0.53698 -2.67520 1.58210 1.53501 -0.60320 -2.62909 -0.60810 -2.74530 1.52118 -2.76097 1.38502 -0.63169 1.44040 -0.69680 -2.71351 3.08548 0.96071 -1.07756 -1.05417 3.10424 1.06598 1.04764 -1.07713 -3.11540 1.00513 3.09687 -1.10314 -1.08904 1.00271 3.08588 3.10432 -1.08712 0.99605 1.08423 -1.02985 -3.11508 -3.11181 1.05730 -1.02793 -1.01963 -3.13371 1.06424 1.05751 3.13734 -1.06637 -1.03398 1.04586 3.12532 -3.12256 -1.04273 1.03674 -0.55377 -2.69351 1.54913 1.57903 -0.56071 -2.60126 -2.64539 1.49805 -0.54250 -0.48090 -2.62100 1.62141 1.63974 -0.50036 -2.54113 -2.60792 1.53516 -0.50561 1.09854 -3.05216 -1.01727 -3.05278 -0.92029 1.11460 -1.01478 1.11771 -3.13059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000003 0.002794 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.720083e-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 R39 R40 R41 R42 R43 R44 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 2 6 12 13 4 17 5 7 18 8 11 19 14 15 16 9 20 21 10 22 23 10 24 25 26 27 17 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.7608 1.939 1.9098 1.9129 1.4633 1.1941 1.5463 1.5579 1.1153 1.5587 1.553 1.1084 1.5544 1.5532 1.5542 1.5566 1.1081 1.1065 1.5584 1.1057 1.1084 1.5459 1.1062 1.1075 1.1058 1.1084 1.4718 1.1051 1.1088 1.1048 1.1059 1.1051 1.1059 1.1049 1.1058 1.1052 1.1089 1.1068 1.1068 1.1057 1.1088 1.1067 1.1086 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 2 2 2 6 6 12 2 2 2 5 5 7 4 4 4 8 8 11 1 1 1 14 14 15 4 4 4 9 9 20 5 5 5 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 5 5 5 17 17 28 1 1 1 30 30 31 1 1 1 33 33 34 6 6 6 36 36 37 6 6 6 39 39 40 6 6 6 42 42 43 1 1 1 1 1 1 4 4 4 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 12 13 12 13 13 5 7 18 7 18 18 8 11 19 11 19 19 14 15 16 15 16 16 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 103.2968 109.6966 109.1759 111.7672 112.6825 109.988 108.6298 111.5869 108.8452 110.0206 108.0856 109.5942 109.6639 110.6139 107.2145 112.2067 109.4774 107.5123 109.1109 109.7636 109.8298 109.2257 109.5588 109.3372 112.6763 109.3401 107.3702 109.8898 110.1169 107.2754 112.653 108.5978 109.2958 110.2768 109.5263 106.2845 110.6904 109.9258 109.9882 110.6966 108.9803 106.4658 110.8496 109.8955 110.1113 110.6422 108.8085 106.4319 112.9654 108.4376 109.8188 109.6406 108.6629 107.1531 110.9296 111.138 110.8156 108.1654 107.8455 107.8115 110.4305 111.6429 111.3432 107.8529 107.3329 108.0647 111.2514 109.9784 111.8195 108.1867 107.9536 107.502 111.8415 111.3818 109.985 108.1289 107.521 107.8172 111.9668 109.8006 112.0565 107.3693 108.1221 107.3066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A85 A86 A87 1 3 1 2 17 2 4 11 4 28 22 28 -1 -1 -2 221.4195 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.4626 218.4618 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 6 6 6 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 6 6 6 12 12 12 2 2 2 7 7 7 18 18 18 2 2 2 5 5 5 18 18 18 4 4 4 11 11 11 19 19 19 4 4 4 8 8 8 19 19 19 1 1 1 15 15 15 16 16 16 1 1 1 14 14 14 16 16 16 1 1 1 14 14 14 15 15 15 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 5 7 18 5 7 18 5 7 18 14 15 16 14 15 16 14 15 16 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 8 11 19 8 11 19 8 11 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 17 28 29 17 28 29 17 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 13.0924 147.1311 -103.1247 -119.0601 14.9786 124.7228 130.3767 -95.5846 14.1596 -55.5509 64.1061 -175.6556 62.3071 -178.036 -57.7976 -173.2342 -53.5773 66.6611 55.4916 175.8715 -64.2712 -58.4616 61.9183 -178.2244 175.5879 -64.0322 55.8251 -177.0268 -57.0418 63.837 -62.868 57.117 177.9958 62.5619 -177.4531 -56.5744 -171.4924 -47.2133 69.7304 66.0914 -169.6295 -52.6858 -53.5435 70.7356 -172.3207 -151.4142 86.0781 -29.9973 -30.7626 -153.2703 90.6543 87.9502 -34.5574 -150.6329 -34.8497 -157.3055 87.1459 -158.1963 79.3479 -36.2007 82.5205 -39.9353 -155.4839 176.7745 55.0335 -61.7491 -60.4138 177.8452 61.0626 60.0147 -61.7264 -178.509 57.5896 177.4386 -63.2051 -62.3995 57.4495 176.8058 177.8611 -62.2899 57.0664 62.1287 -58.9976 -178.4725 -178.2845 60.5892 -58.8858 -58.4085 -179.5348 60.9902 60.5824 179.7487 -61.1063 -59.2497 59.9166 179.0615 -178.9208 -59.7545 59.3905 -31.7349 -154.3336 88.751 90.4635 -32.1352 -149.0506 -151.5775 85.8238 -31.0915 -27.5454 -150.1618 92.9093 93.9615 -28.6549 -145.5838 -149.4106 87.973 -28.9559 62.9419 -174.8763 -58.2838 -174.9094 -52.7276 63.8649 -58.1427 64.0392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.24139999999989 AuxInfo=1/0/N:14,15,16,12,13,10,9,8,7,11,17,5,4,6,3,2,1/E:(1,2,3)(4,5)/CRV:11.2,15.1/rA:44SiON1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s1;s4;s5;s7;s8s9;s5;s1;s1;s6;s6;s6;s3s11;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.593860 0.000000 6.313488 5.303603 0.000000 2.987558 1.405533 4.932763 0.000000 3.883154 2.404485 3.491814 1.549836 0.000000 1.918971 2.852884 5.796786 4.124367 4.369077 0.000000 3.660203 2.376707 6.040734 1.541665 2.566511 4.937902 0.000000 5.318191 3.758620 3.721905 2.532438 1.542413 5.909718 3.046862 0.000000 5.060315 3.677883 5.939597 2.555581 2.804122 6.075240 1.532816 2.543134 0.000000 5.720189 4.161303 5.239681 2.791604 2.571721 6.650133 2.532894 1.535745 1.532056 0.000000 4.034744 2.860365 2.606139 2.539149 1.542226 4.143497 3.920420 2.541164 4.327960 3.874948 0.000000 1.862158 2.827770 7.797482 3.922922 5.014066 3.103686 3.852258 6.291951 5.247689 6.304673 5.578440 0.000000 1.862008 2.813722 7.185657 3.985083 5.004776 3.105164 4.847476 6.321594 6.311615 6.737657 4.806755 3.040892 0.000000 2.851917 3.236765 5.373871 4.198578 4.097893 1.543721 4.764003 5.545101 5.607687 6.278809 4.150195 3.580331 4.448486 0.000000 2.857302 3.397087 5.034628 4.479410 4.420236 1.544042 5.643607 5.905984 6.677861 6.920848 3.656600 4.451433 3.412946 2.514765 0.000000 2.825406 4.162893 7.215323 5.514765 5.893751 1.546488 6.168946 7.431141 7.382440 8.088732 5.669464 3.385533 3.567921 2.516493 2.512567 0.000000 5.265473 4.195432 1.156151 3.836171 2.481312 4.964031 5.043177 2.980886 5.123076 4.499440 1.449991 6.779046 6.108108 4.693982 4.285748 6.446508 0.000000 3.439594 2.013216 5.279034 1.115967 2.211560 4.754890 2.211122 2.824532 3.141289 3.014132 2.797765 4.481519 3.911394 5.089712 4.905318 6.096593 4.158989 0.000000 3.913855 2.660554 3.559562 2.172240 1.119011 4.079977 2.763458 2.182576 2.881813 3.043733 2.173090 4.843116 5.351452 3.436762 4.333700 5.560262 2.731544 3.114367 0.000000 3.965064 2.868724 6.948832 2.171964 3.463283 5.531190 1.105903 3.805637 2.182489 3.050210 4.682644 3.946861 4.831569 5.574510 6.262434 6.642086 5.908057 2.363243 3.823391 0.000000 3.308841 2.406977 6.420915 2.177317 3.093383 4.473535 1.110409 3.838355 2.177130 3.448695 4.383166 3.112211 4.764358 4.166787 5.438651 5.559120 5.456584 3.040481 2.919768 1.761551 0.000000 6.013522 4.530144 3.315265 3.442692 2.166580 6.324902 3.836940 1.108348 3.079461 2.178153 2.970480 6.961666 7.159186 5.730127 6.281469 7.844794 2.888222 3.882929 2.352818 4.704379 4.458752 0.000000 5.794752 4.248365 3.660011 3.048925 2.189839 6.418939 3.806207 1.107097 3.438917 2.167132 2.597268 6.946958 6.516251 6.243727 6.191038 7.951177 2.959934 2.952431 3.062266 4.379043 4.705413 1.761126 0.000000 5.802010 4.524816 7.003228 3.465107 3.896074 6.955626 2.173104 3.499465 1.106449 2.176576 5.405334 5.708938 6.989664 6.499625 7.662380 8.174060 6.209152 3.901408 3.968741 2.364258 2.679015 3.990938 4.291561 0.000000 5.249903 3.977040 5.715598 3.061643 2.927274 5.959279 2.176104 2.786569 1.108080 2.171155 4.447728 5.379109 6.725861 5.223195 6.619732 7.245291 5.025810 3.881132 2.586760 3.043386 2.358112 2.952508 3.843569 1.765982 0.000000 6.772436 5.226200 5.619846 3.878421 3.463165 7.608716 3.490095 2.173660 2.174602 1.106776 4.699387 7.283006 7.840006 7.101056 7.867180 9.052018 5.066973 4.106715 3.777045 3.970514 4.302488 2.341032 2.682887 2.474686 2.523509 0.000000 5.889784 4.344067 5.825403 2.952274 3.110356 7.044019 2.775794 2.177703 2.169982 1.107525 4.222047 6.497489 6.632901 6.893557 7.261517 8.455774 5.009825 2.768547 3.825882 2.909293 3.842277 3.028695 2.334874 2.523034 3.086863 1.764567 0.000000 3.261462 2.475088 3.167534 2.751454 2.192238 3.116357 4.165559 3.518199 4.871476 4.711275 1.132996 4.942415 4.025977 3.340303 2.527440 4.609349 2.116219 3.102729 2.513575 4.898268 4.399826 3.948692 3.685432 5.938438 4.937347 5.610793 5.047021 0.000000 4.381678 3.207359 3.167279 2.784250 2.199421 4.759625 4.248706 2.832613 4.717166 4.053610 1.113352 5.995865 4.745930 5.039060 4.141422 6.227375 2.110991 2.578560 3.109123 4.798998 4.888036 3.465544 2.476928 5.718638 5.062066 4.903928 4.114883 1.783146 0.000000 2.489265 3.146635 7.707709 4.077789 4.970074 3.273797 3.772729 6.199433 4.971412 6.170906 5.700659 1.098561 4.006282 3.254503 4.739514 3.600174 6.766807 4.846643 4.573544 4.057163 2.812691 6.733238 6.991873 5.409653 4.898987 7.057541 6.528324 5.131285 6.285147 0.000000 2.455283 3.749226 8.585867 4.945881 6.003594 3.342484 4.949288 7.335633 6.348599 7.398053 6.416312 1.102308 3.190257 4.008859 4.696987 3.107635 7.589671 5.433499 5.816252 4.986103 4.204366 7.994117 7.955889 6.786817 6.456679 8.383016 7.567513 5.658908 6.808876 1.783315 0.000000 2.483641 3.062895 8.279337 3.893464 5.203862 4.066120 3.573591 6.309672 4.999872 6.089537 5.918959 1.098827 3.295288 4.540109 5.292922 4.431511 7.211112 4.292988 5.179204 3.372570 2.952573 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6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74952 1.22057 0.89649 1.08434 0.80500 0.20297 1.96952 1.97742 1.97755 0.01481 0.00905 0.00891 0.32709 0.46998 0.47252 0.02657 0.12946 0.11105 1.13180 0.86016 0.87739 0.91453 1.02772 1.27547 1.29149 0.24948 0.55578 0.56557 1.16033 0.82969 0.94472 0.72292 0.88878 0.98746 0.87753 0.20310 0.17815 0.20473 1.17447 0.81407 0.74464 0.52542 0.69708 0.89830 0.93995 0.00369 0.04020 0.13329 1.17434 0.81404 0.72730 0.55554 0.88060 0.83922 0.89661 0.03557 0.00428 0.09060 1.17431 0.81419 0.69538 0.64549 0.84477 0.89718 0.86209 0.03696 0.12912 0.05210 1.17428 0.81415 0.72598 0.62328 0.89627 0.87859 0.89465 0.12683 0.16446 0.15527 1.17426 0.81421 0.72110 0.63409 0.86256 0.88210 0.92629 0.10040 0.09961 0.24648 1.17427 0.81423 0.72276 0.61944 0.85926 0.91295 0.89546 0.06173 0.16852 0.17398 1.17427 0.81424 0.72173 0.62401 0.89902 0.86059 0.90783 0.14630 0.09211 0.16889 1.17421 0.81403 0.72142 0.69614 0.93462 0.85537 0.91021 0.18975 0.07925 0.15470 1.17411 0.81437 0.70294 0.82702 0.91702 0.94626 0.92022 0.24798 0.28032 0.24696 1.17411 0.81437 0.70356 0.82317 0.91222 0.91055 0.96054 0.24168 0.24193 0.28763 1.17425 0.81421 0.72390 0.70176 0.91746 0.92123 0.87081 0.21468 0.23297 0.14347 1.17425 0.81417 0.72308 0.71211 0.91220 0.87997 0.91528 0.20353 0.15857 0.21246 1.17425 0.81424 0.72315 0.70094 0.86554 0.92474 0.91975 0.13138 0.23868 0.23003 1.17460 0.81365 0.78281 0.30768 0.82547 0.89730 0.82086 0.19103 0.15842 0.19653 0.51918 0.25314 0.51144 0.25035 0.51607 0.28013 0.51103 0.26232 0.51394 0.25424 0.51507 0.27395 0.51505 0.28160 0.51487 0.28360 0.51482 0.27954 0.51566 0.28603 0.49698 0.25975 0.50279 0.24761 0.50558 0.25693 0.50436 0.25564 0.50487 0.25304 0.50446 0.26299 0.50552 0.24987 0.50464 0.25472 0.51635 0.25457 0.51385 0.26718 0.51584 0.27188 0.51577 0.25998 0.52319 0.26489 0.51364 0.26674 0.51566 0.25796 0.51391 0.26648 0.51601 0.26935 1.6238 -4.0500 1.3104 4.5559 -116.0399 -128.3582 -112.6323 13.0345 -3.1515 3.6946 2.9702 -9.3481 6.3779 13.0345 -3.1515 3.6946 -111.0918 -28.3864 -27.2641 -0.5963 -17.6985 -2.3466 -48.6324 12.2825 7.2193 -10.7693 -4380.0233 -2401.7230 -790.4147 40.4318 -118.7430 156.2837 61.0895 -147.0079 42.1065 -1213.4445 -857.3997 -485.8061 33.6869 -75.6556 -10.5182 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.24139999999989 AuxInfo=1/0/N:14,15,16,12,13,10,9,8,7,11,17,5,4,6,3,2,1/E:(1,2,3)(4,5)/CRV:11.2,15.1/rA:44SiON1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s1;s4;s5;s7;s8s9;s5;s1;s1;s6;s6;s6;s3s11;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.760849 0.000000 6.952202 5.328639 0.000000 2.881703 1.463260 5.001959 0.000000 4.151511 2.444992 3.565122 1.546350 0.000000 1.939000 2.903592 7.115681 4.294105 5.159596 0.000000 3.498399 2.499101 6.075205 1.557883 2.543168 5.202021 0.000000 5.384922 3.813904 3.831956 2.538302 1.558723 6.566520 3.055732 0.000000 5.027154 3.823152 5.975317 2.592260 2.794570 6.660563 1.556604 2.556048 0.000000 5.584560 4.261381 5.357106 2.816043 2.594104 7.106496 2.552118 1.558402 1.545916 0.000000 4.381943 2.802469 2.665792 2.548343 1.553016 4.834756 3.916582 2.582885 4.340887 3.938970 0.000000 1.909820 3.002476 8.246764 3.874519 5.198077 3.186479 3.712269 6.355357 5.212453 6.203233 5.800712 0.000000 1.912882 2.995408 7.715340 3.433054 4.821844 3.206159 4.034358 5.657083 5.422147 5.657199 5.058047 3.131145 0.000000 2.854712 3.222615 6.824177 4.675018 5.244057 1.554392 5.479623 6.776853 6.833037 7.424476 4.899300 3.583699 4.535217 0.000000 2.865134 3.334324 6.516476 4.512061 5.114720 1.553229 5.753961 6.419862 7.077124 7.195089 4.384988 4.530897 3.527045 2.533511 0.000000 2.867032 4.279545 8.651748 5.611660 6.629823 1.554206 6.340734 7.986021 7.866518 8.388557 6.359900 3.549190 3.670541 2.539530 2.535109 0.000000 5.790509 4.177057 1.194069 3.871108 2.522220 6.053718 5.053059 3.060483 5.143214 4.591495 1.471769 7.133462 6.523671 5.890207 5.501109 7.593309 0.000000 3.075325 2.106977 5.362290 1.115309 2.169310 4.512710 2.199157 2.696567 3.077346 2.884067 2.858404 4.298756 2.967139 5.206689 4.502543 5.722123 4.217659 0.000000 4.475335 2.740541 3.613139 2.152740 1.108412 5.403389 2.679896 2.193252 2.805146 3.026963 2.162499 5.221681 5.477276 5.183350 5.560836 6.881259 2.752711 3.066109 0.000000 3.438250 2.969425 7.020312 2.190537 3.455634 5.321958 1.108150 3.817256 2.196522 3.057977 4.714669 3.475571 3.560924 5.837657 5.939459 6.256923 5.954094 2.381735 3.751462 0.000000 3.411000 2.523078 6.354427 2.163439 3.017609 4.993411 1.106458 3.817824 2.198181 3.461340 4.293842 3.211563 4.389679 5.020702 5.781224 6.090217 5.370576 3.044802 2.780349 1.783389 0.000000 6.272652 4.604044 3.374902 3.456567 2.179830 7.329493 3.853578 1.105748 3.095022 2.201286 2.974937 7.175019 6.702550 7.355982 7.162862 8.802422 2.920668 3.764321 2.390315 4.719992 4.447842 0.000000 5.662334 4.216686 3.845215 3.007128 2.190888 6.745092 3.792461 1.108402 3.452920 2.193595 2.654063 6.864760 5.647678 7.126386 6.366932 8.135515 3.094543 2.772020 3.072577 4.369917 4.661392 1.771603 0.000000 5.634068 4.669387 7.043866 3.502089 3.889381 7.391607 2.195506 3.521577 1.106165 2.195945 5.428087 5.541005 5.875055 7.619810 7.914355 8.476203 6.237220 3.850407 3.884686 2.381365 2.712709 4.012717 4.324635 0.000000 5.492266 4.128760 5.658912 3.084581 2.880305 6.959159 2.197340 2.768263 1.107546 2.174916 4.393153 5.588305 6.186176 6.884909 7.414014 8.233824 4.963097 3.810096 2.479593 3.061993 2.381885 2.940561 3.830129 1.773349 0.000000 6.681116 5.336020 5.735150 3.905216 3.488796 8.198386 3.517364 2.196419 2.194970 1.105788 4.759977 7.216647 6.725683 8.462768 8.265622 9.490279 5.158133 3.968477 3.775607 3.980960 4.332489 2.374215 2.722037 2.501613 2.547605 0.000000 5.453304 4.381552 5.989963 2.938989 3.123333 7.059484 2.762839 2.201111 2.173280 1.108356 4.306430 6.153950 5.156456 7.603111 7.091101 8.235874 5.137692 2.602950 3.794288 2.885529 3.828047 3.055343 2.368087 2.545274 3.085209 1.773304 0.000000 3.813797 2.372378 3.211897 2.728043 2.172239 3.944214 4.113100 3.523277 4.835685 4.727069 1.105075 5.253808 4.792236 3.861332 3.553687 5.490473 2.116751 3.187049 2.483241 4.881567 4.259822 3.934323 3.696884 5.904857 4.843594 5.625933 5.072628 0.000000 4.451869 3.130898 3.201402 2.805572 2.192930 4.900060 4.285216 2.838061 4.759574 4.119714 1.108794 6.072039 4.723454 5.273083 4.199483 6.339039 2.107115 2.666881 3.086867 4.884984 4.848243 3.416998 2.480192 5.784773 5.030499 4.956040 4.219420 1.781393 0.000000 2.524944 3.205142 8.119756 4.175685 5.281120 3.391937 3.965056 6.541294 5.368061 6.480979 5.872272 1.104771 4.092313 3.282109 4.821990 3.855789 7.079526 4.828333 5.080330 3.984531 3.197403 7.231515 7.169411 5.746414 5.525827 7.453501 6.612931 5.235186 6.324644 0.000000 2.528610 3.955504 9.228054 4.871405 6.235811 3.424159 4.733596 7.379124 6.229203 7.194421 6.746498 1.105943 3.383515 3.965017 4.826904 3.277014 8.103308 5.160979 6.307074 4.351490 4.280681 8.234278 7.822813 6.477838 6.653707 8.209543 7.051574 6.149168 6.931079 1.790379 0.000000 2.523588 3.273424 8.429571 3.732322 5.123662 4.142191 3.171159 6.072583 4.575216 5.662364 5.985196 1.105052 3.309476 4.573036 5.351950 4.568691 7.318168 4.121138 5.157181 2.733007 2.732750 6.909749 6.633281 4.725770 5.040601 6.614519 5.573391 5.622887 6.249805 1.786031 1.786592 0.000000 2.521744 3.944843 8.741558 4.507875 5.910589 3.444669 4.987930 6.759585 6.401589 6.703090 6.096182 3.360652 1.105949 4.873604 3.867779 3.414121 7.553981 4.067032 6.524340 4.407240 5.243424 7.806971 6.735111 6.763502 7.172302 7.756881 6.156936 5.746877 5.741252 4.383526 3.241013 3.627028 0.000000 2.537502 3.219505 7.272950 3.544207 4.715208 3.416665 4.466643 5.467205 5.721132 5.669942 4.688347 4.098627 1.104889 4.798350 3.225552 4.015115 6.105003 2.862268 5.521864 4.130524 4.967747 6.508876 5.257646 6.281865 6.489671 6.722259 5.120105 4.503297 4.144098 4.967071 4.402105 4.324180 1.786936 0.000000 2.534105 3.269554 7.908243 3.273927 4.740929 4.162567 3.543478 5.336908 4.811589 5.058156 5.268662 3.324984 1.105818 5.352865 4.539592 4.670317 6.723750 2.709693 5.413455 2.844691 4.051607 6.415845 5.364861 5.112411 5.693388 6.074147 4.449815 5.194324 4.951984 4.327475 3.669006 3.124133 1.781759 1.789233 0.000000 3.016909 2.734869 5.801344 4.087831 4.397052 2.209708 4.968546 5.952440 6.181835 6.716757 4.016570 3.879622 4.747963 1.105157 2.809869 3.513911 4.903690 4.746904 4.245108 5.513246 4.525752 6.433166 6.354392 7.053180 6.127899 7.711685 7.013779 2.962598 4.546713 3.500610 4.512762 4.709840 5.305981 4.920406 5.447480 0.000000 3.853927 4.221498 7.193798 5.653918 6.085552 2.196263 6.547508 7.621374 7.865504 8.386148 5.523457 4.607975 5.380200 1.108883 2.751173 2.798480 6.360554 6.137837 6.022033 6.925873 6.100611 8.143700 7.907349 8.686675 7.877226 9.413616 8.574077 4.435299 5.859457 4.283623 4.852227 5.634408 5.620988 5.526414 6.282952 1.793315 0.000000 3.078668 3.607377 7.539991 5.022874 5.703857 2.218082 5.530191 7.224710 6.901271 7.701517 5.613105 3.157702 4.870879 1.106758 3.514587 2.782960 6.613976 5.657205 5.502201 5.837397 4.890126 7.792879 7.698497 7.583153 6.905027 8.720064 7.915755 4.626449 6.079286 2.611262 3.457997 4.172158 5.120049 5.349866 5.582913 1.788950 1.786814 0.000000 3.082274 3.759375 7.032745 4.733858 5.472563 2.217388 5.971879 6.609901 7.291801 7.288791 4.796994 4.818367 3.088345 3.515529 1.106837 2.788607 5.984253 4.463727 6.085987 5.991680 6.157811 7.449596 6.416040 8.066285 7.774450 8.360069 7.018089 4.157549 4.372160 5.327149 5.006053 5.539010 3.304563 2.577325 4.132274 3.837824 3.773043 4.393443 0.000000 3.045815 2.886992 5.417798 3.913270 4.249201 2.210732 5.300802 5.542430 6.479723 6.472619 3.349775 4.813641 3.782665 2.796787 1.105694 3.512302 4.409304 3.953891 4.723489 5.648514 5.402297 6.214912 5.470817 7.402885 6.753323 7.505823 6.456651 2.532092 3.192213 5.029972 5.327244 5.514303 4.386338 3.361543 4.645990 2.619741 3.110197 3.833713 1.791438 0.000000 3.861851 4.316033 6.927486 5.530958 5.990332 2.195231 6.784035 7.322736 8.085919 8.196339 5.095566 5.368700 4.566160 2.762711 1.108757 2.782301 6.026450 5.566345 6.362726 7.014959 6.742153 7.987318 7.250578 8.951336 8.350925 9.249738 8.136094 4.192501 4.941714 5.542224 5.565723 6.275638 4.773995 4.243892 5.609335 3.149566 2.514905 3.774436 1.786995 1.789451 0.000000 3.071972 4.576510 9.247466 5.899855 7.004511 2.219710 6.376558 8.369867 7.920702 8.628057 6.935059 3.098095 4.038732 2.802564 3.517391 1.106682 8.184294 6.121706 7.136616 6.238668 5.981033 9.176525 8.638235 8.433672 8.253104 9.714659 8.511440 6.068247 7.027342 3.302390 2.604797 4.144308 3.705232 4.626500 4.893327 3.816340 3.169577 2.589184 3.822439 4.390636 3.799682 0.000000 3.862041 5.089678 8.984058 6.467732 7.339296 2.193604 7.295052 8.740712 8.793962 9.271408 6.883625 4.566165 4.671134 2.775745 2.769360 1.108609 7.999270 6.598089 7.558274 7.288803 7.015967 9.499815 8.855898 9.458860 9.097636 10.369197 9.158420 5.938829 6.865840 4.724843 4.280347 5.619141 4.400958 4.866519 5.710360 3.803592 2.575056 3.108741 3.117924 3.792407 2.554625 1.785015 0.000000 3.078420 4.631708 9.087979 5.807694 6.934866 2.221348 6.543302 8.166314 8.068673 8.487140 6.685884 3.877141 3.248848 3.522343 2.800276 1.107357 7.989289 5.711202 7.333323 6.304206 6.446876 9.065799 8.205894 8.621074 8.569117 9.591388 8.190422 5.933037 6.494099 4.442102 3.485284 4.757491 2.739953 3.531378 4.270807 4.392289 3.814385 3.819380 2.596873 3.822824 3.150398 1.792581 1.784840 0.000000 0.5574948 0.2607901 0.2021924 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= 228 228 228 228 228 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 12880 NPrTT= 62565 LenC2= 11808 LenP2D= 36952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.47D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -967.517607629352 -967.655911032909 -0.138303403557 -967.977222774964 -0.321311742055 -967.310155974817 0.667066800147 -967.970883553472 -0.660727578655 -968.055157656915 -0.084274103443 -968.055286513845 -0.000128856929 -968.055393537291 -0.000107023447 -968.055408686622 -0.000015149330 -968.055239155006 0.000169531616 -968.055239597562 -0.000000442556 -968.055239422712 0.000000174850 -968.055239799690 -0.000000376978 -968.055239824625 -0.000000024935 -968.055239824869 -0.000000000244 -968.055239824878 -0.000000000010 -968.055239824869 0.000000000009 -968.055239825 17 9.642843318874e+02 -5.193413271236e+03 1.797481142129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.38868628e-01 -1.59338529e+00 5.15544261e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 14 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 1 1 1 1 1 1 0.049095811 0.006391918 -0.002050511 -0.051339332 0.011204656 0.000913728 -0.039236146 0.066156892 -0.037254172 0.009343756 0.001237467 -0.001123800 -0.001589055 -0.005749354 0.000680727 0.003308100 0.004118270 -0.002807906 -0.000064806 -0.009321410 -0.000483168 -0.009083282 0.008103897 -0.003302667 -0.004640848 -0.007677710 -0.008352854 -0.009520462 -0.006411511 0.001023969 0.020669876 -0.004757918 0.006979525 0.008998669 -0.008353809 -0.004671775 0.007560354 0.000377357 0.010019811 -0.000447044 -0.001302625 0.001040081 -0.000831472 -0.000947033 0.000759232 -0.000570974 0.000137120 -0.000671341 0.034279808 -0.053874162 0.034483208 -0.008782238 0.000176981 -0.004142373 -0.000177515 -0.001893671 0.006830581 -0.001020060 -0.000105976 0.001704112 -0.001718596 0.004044663 0.002588951 0.000670019 -0.000195308 0.000894720 0.001022861 0.000817007 0.001072857 -0.000553340 -0.000139642 -0.000656958 -0.000981805 0.001260321 0.000160563 -0.000104407 -0.000145987 0.000396330 0.001359417 -0.001468005 0.000499857 -0.021139570 -0.003612602 -0.000956537 -0.002126571 -0.000352051 -0.003682484 -0.000103498 -0.000988416 -0.004182607 0.002773139 -0.003089839 -0.001464293 -0.001092759 -0.003370459 0.001697595 0.002944942 0.000150130 0.003907329 -0.001158516 0.003194279 0.001955573 -0.000132824 -0.003046954 0.002337805 -0.006164319 -0.000155821 0.001057244 0.003177743 0.006887896 -0.003087850 0.001715724 -0.006172340 -0.003392296 0.002689569 -0.000539789 0.006427272 0.004783888 0.002765407 0.000126853 0.002190673 0.005799851 -0.005141381 0.001317532 -0.005575832 -0.003166910 0.001565661 0.006880845 -0.003593268 0.003111897 -0.000456733 0.006627225 0.066156892 0.012477140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -968.089936636299 -968.089954001537 -0.000017365238 -968.089953968271 0.000000033267 -968.089954040229 -0.000000071958 -968.089954048776 -0.000000008547 -968.089954051265 -0.000000002489 -968.089954051491 -0.000000000226 -968.089954051496 -0.000000000005 -968.089954051 8 9.633018916634e+02 -5.113550432147e+03 1.758147577494e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777352. IVT= 182894 IEndB= 182894 NGot= 939524096 MDV= 574071297 LenX= 574071297 LenY= 574017032 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= 27028 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.467082 -18.744821 -14.002285 -9.955953 -9.938826 -9.931406 -9.915071 -9.904053 -9.898566 -9.897943 -9.897919 -9.897505 -9.888957 -9.884935 -9.882575 -9.881780 -9.877573 -5.085690 -3.498608 -3.495088 -3.494696 -0.899793 -0.825767 -0.761371 -0.725198 -0.713622 -0.664284 -0.644965 -0.637972 -0.622746 -0.615780 -0.610735 -0.558195 -0.552132 -0.501329 -0.484735 -0.462106 -0.456236 -0.433069 -0.417852 -0.406128 -0.401871 -0.387428 -0.384208 -0.381972 -0.377028 -0.362763 -0.361509 -0.357350 -0.353624 -0.352558 -0.343106 -0.338229 -0.335342 -0.333890 -0.329030 -0.318082 -0.314931 -0.295945 -0.292860 -0.290092 -0.288334 -0.283551 -0.279618 -0.276847 -0.271152 -0.267204 -0.243563 -0.233857 -0.213108 -0.003058 0.001210 0.029406 0.040333 0.057382 0.063426 0.077862 0.078595 0.091675 0.092448 0.101525 0.102572 0.109622 0.112149 0.113101 0.123250 0.124657 0.128847 0.131280 0.135092 0.144396 0.147831 0.154424 0.155019 0.156063 0.162984 0.168095 0.169720 0.171165 0.175838 0.180161 0.182568 0.188433 0.193984 0.201261 0.210884 0.214864 0.217040 0.224172 0.230097 0.230579 0.240580 0.242623 0.249311 0.253188 0.259024 0.264926 0.270749 0.275047 0.283740 0.292856 0.297087 0.301333 0.305646 0.318433 0.321566 0.330144 0.343962 0.346985 0.355385 0.357049 0.367679 0.372077 0.383735 0.386347 0.391653 0.395622 0.396306 0.408400 0.414296 0.431155 0.431826 0.435553 0.446323 0.461269 0.474611 0.481585 0.486953 0.495464 0.513287 0.516627 0.532495 0.537775 0.559509 0.564883 0.572308 0.590894 0.598815 0.615129 0.643478 0.656340 0.676318 0.700441 0.756391 0.777095 0.834358 0.847864 0.865234 0.883896 0.899345 0.912556 0.917851 0.932530 0.944821 0.947980 0.967872 0.970823 0.974975 0.988704 1.002415 1.023534 1.029778 1.058034 1.066788 1.079552 1.097043 1.099600 1.103036 1.113260 1.126674 1.131031 1.156001 1.166092 1.182588 1.190517 1.191292 1.210693 1.216903 1.219118 1.227498 1.247389 1.262339 1.275964 1.281976 1.300870 1.324017 1.370635 1.408420 1.418525 1.599968 1.784245 5.027991 5.055063 5.151152 5.671888 22.419022 22.528454 22.536403 22.594213 22.600685 22.602836 22.614278 22.631800 22.646736 22.655913 22.668113 22.674859 22.682506 22.717089 31.499025 41.582641 143.035025 92.155627 29.118405 22.047947 15.960502 15.949228 15.956097 15.957588 15.960867 15.958311 15.957009 15.958137 15.958157 15.957038 15.956820 15.955533 15.956994 15.955376 13.059853 12.092780 12.097116 12.096846 2.499231 2.204525 1.429195 1.324967 1.419115 1.512535 1.401601 1.467962 1.298720 1.344761 1.352229 1.415788 1.402855 1.409022 1.210138 1.409620 1.342320 1.016529 1.112294 1.051843 1.054543 0.949956 1.011071 1.101246 1.007384 1.048183 1.046470 1.102806 1.119480 1.221468 1.307908 1.105492 1.099867 1.174616 1.172056 1.065485 1.144643 1.341930 1.502193 1.605378 1.303456 1.455787 1.344297 1.461002 1.384650 1.348166 1.643116 1.793702 2.043117 1.768360 1.718814 1.809525 1.134554 1.179552 1.205729 1.229991 1.204274 1.084958 1.444952 1.045133 1.226532 1.258430 1.242736 1.052551 1.001186 1.134702 1.092287 1.099030 1.161812 1.185748 1.016860 1.221835 1.524665 1.269252 1.203842 1.075112 1.243934 1.019308 1.073488 1.349311 1.323629 1.400802 1.361877 1.480592 1.238868 1.268354 1.497795 1.352956 1.578685 1.460572 1.502170 1.404128 1.423197 1.364610 1.392956 1.534493 1.382226 1.476569 1.466989 1.365557 1.142863 1.513188 1.614622 1.477382 1.528534 1.579191 1.689009 1.778979 1.521088 2.016635 1.476635 1.715735 1.638623 1.664790 1.405471 1.385057 1.692217 2.623122 2.157617 1.871396 2.083899 2.151143 2.115952 2.258299 1.977212 2.420704 1.799991 1.947399 1.971432 2.135558 2.050006 2.137605 2.107011 2.200731 2.030047 1.972248 2.054949 1.415850 1.919570 1.922070 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0.77367 0.23839 0.12310 0.08161 0.07178 0.23589 0.06600 -0.34034 -0.79200 0.35118 -0.30453 -0.72433 0.20304 0.03362 -0.10914 0.27147 0.22966 -0.24746 -0.44861 0.54595 -0.18846 0.20099 0.63346 -0.89510 -0.15112 -0.25493 -0.14572 0.15032 0.31082 0.06562 -0.13896 0.10745 0.16147 0.08640 -0.01204 -0.30000 0.24887 -0.57101 -0.15673 0.18750 0.21020 -0.11442 0.05262 -0.06213 0.06248 0.01348 -0.13504 0.06924 -0.03035 0.16265 0.12496 -0.02348 0.11153 -0.58747 0.29261 0.73996 0.05455 0.18047 -0.22768 -0.36924 0.63933 -0.89889 -0.43334 0.31482 0.53275 -0.45193 -0.16327 -0.44457 -0.46954 -0.70624 0.11209 0.26677 -0.11758 -0.73180 0.89529 0.29195 -0.44361 0.01451 -0.36680 -0.31936 0.29589 -0.15279 1.22807 0.92564 0.44795 0.25462 0.01217 0.17843 0.59105 -0.30263 -0.72324 0.27033 0.04514 0.14160 0.01112 0.00276 -0.01777 -0.08151 -0.06112 0.01302 0.01320 0.03363 0.00182 -0.08933 0.01965 0.00473 -0.00036 0.01612 0.01488 -0.02331 -0.10710 -0.03825 0.04844 0.02810 -0.00014 0.00303 0.00003 0.00961 0.00730 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74957 1.22050 0.89746 1.08298 0.81995 0.26379 1.96881 1.97615 1.97527 0.01366 0.00957 0.01006 0.35607 0.45878 0.44712 0.06822 0.12976 0.11738 1.13224 0.85964 0.91197 0.97645 0.99322 1.22280 1.23272 0.31696 0.50230 0.49645 1.16042 0.82965 0.95107 0.74655 0.95226 0.90927 0.85287 0.19785 0.20757 0.22207 1.17448 0.81402 0.73968 0.55545 0.75110 0.87084 0.90454 -0.01776 0.07831 0.13331 1.17434 0.81403 0.72479 0.57211 0.86859 0.82923 0.91382 0.02868 -0.01663 0.13213 1.17436 0.81420 0.69698 0.65948 0.85461 0.88123 0.84536 0.06249 0.14197 0.02807 1.17431 0.81417 0.72466 0.62777 0.87674 0.86356 0.91627 0.10394 0.12518 0.20013 1.17430 0.81423 0.72191 0.63735 0.88125 0.86865 0.90513 0.16656 0.09663 0.18963 1.17430 0.81422 0.72213 0.63444 0.84842 0.90920 0.89565 0.08652 0.16948 0.15289 1.17430 0.81425 0.72187 0.62919 0.91113 0.85235 0.88997 0.17106 0.09252 0.15571 1.17423 0.81413 0.72582 0.67698 0.89654 0.86556 0.93331 0.13783 0.09107 0.19763 1.17416 0.81439 0.70112 0.84662 0.90940 0.92630 0.92021 0.23557 0.27566 0.25556 1.17415 0.81440 0.70027 0.84645 0.90480 0.91011 0.94067 0.24803 0.24006 0.28898 1.17428 0.81426 0.72280 0.70459 0.92738 0.90845 0.85756 0.23534 0.21843 0.12927 1.17428 0.81423 0.72250 0.71133 0.91896 0.87523 0.89809 0.22546 0.16893 0.19080 1.17428 0.81426 0.72237 0.70638 0.85996 0.91755 0.91430 0.13539 0.23881 0.22018 1.17468 0.81371 0.78803 0.34337 0.86497 0.83876 0.79004 0.16116 0.17850 0.20789 0.51820 0.28801 0.51539 0.24310 0.51589 0.29270 0.51101 0.26190 0.51445 0.25187 0.51419 0.28234 0.51466 0.28293 0.51485 0.28080 0.51475 0.27862 0.51546 0.28534 0.49999 0.21442 0.50488 0.25928 0.50234 0.25012 0.50233 0.26028 0.50357 0.25269 0.50182 0.25331 0.50274 0.25163 0.50280 0.25818 0.50928 0.25152 0.50932 0.28210 0.51153 0.27962 0.51184 0.27739 0.51157 0.25674 0.50919 0.27836 0.51143 0.27057 0.50894 0.27338 0.51121 0.27719 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Si 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 H H H H H H 1.434909 -0.644746 -0.029572 -0.003963 -0.041084 -0.158743 -0.426737 -0.455635 -0.407246 -0.412351 -0.513105 -1.058993 -1.067918 -0.692356 -0.699813 -0.703486 -0.161109 0.193782 0.241510 0.191408 0.227084 0.233677 0.203467 0.202409 0.204349 0.206622 0.199206 0.285594 0.235836 0.247531 0.237387 0.243740 0.244863 0.245626 0.239030 0.239201 0.208577 0.208856 0.210778 0.231683 0.212455 0.217999 0.217678 0.211600 0.00000 1.36686479e+00 -1.65749687e+00 8.29967786e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4742 -4.2129 2.1096 5.8540 -123.0108 -124.4998 -114.2949 15.9119 -4.3437 4.2004 -2.4090 -3.8980 6.3069 15.9119 -4.3437 4.2004 -36.6485 -17.4862 6.6304 18.8088 -55.5735 20.1482 -32.6593 7.5711 18.7620 -19.5049 -5327.7237 -2332.4852 -710.0980 200.6747 -47.8386 164.5227 139.2292 7.7401 122.5714 -1419.9048 -985.2590 -499.7634 95.1364 -57.3578 -4.8346 0 -968.0899541 5.36E-9 6.935E-6 -1.7910094,-2.8980468,4.6890562,11.8300886,-3.2294445,3.1229046 C01 [X(C14H27N1O1Si1)] 1.3668648 -1.6574969 0.8299678 @ 0.000015608 -0.000007417 0.000014877 -0.000011744 0.000009932 -0.000011049 0.000010008 0.000002393 0.000015047 -0.000006563 -0.000013993 0.000011021 0.000008670 0.000001025 -0.000006582 0.000009024 -0.000010186 0.000015205 -0.000004706 -0.000000455 0.000000384 0.000000822 0.000000568 -0.000001360 -0.000008961 0.000010658 -0.000005667 0.000004430 0.000003909 -0.000018383 -0.000005522 0.000000845 0.000008802 -0.000011816 0.000010533 -0.000009496 -0.000004443 -0.000022135 -0.000008016 0.000005545 0.000005084 0.000009314 0.000000606 -0.000004855 0.000003894 0.000001582 0.000000811 0.000001640 -0.000004773 0.000008382 0.000000223 0.000003059 0.000004470 0.000000036 -0.000000912 0.000006654 -0.000000244 -0.000001054 0.000003643 -0.000010649 0.000000910 0.000004381 -0.000012388 0.000001249 0.000004643 -0.000002743 -0.000001581 -0.000001054 -0.000000287 0.000000408 0.000003359 -0.000010897 0.000001954 0.000006269 -0.000007835 -0.000005023 0.000004020 -0.000005718 -0.000000765 -0.000005512 -0.000008087 0.000005096 0.000003600 0.000002174 0.000001630 0.000000206 0.000008691 0.000008604 0.000004529 -0.000006343 -0.000005764 -0.000006574 -0.000000748 -0.000009935 0.000001999 -0.000011165 -0.000001530 -0.000002600 -0.000002685 -0.000003268 -0.000008272 0.000001220 0.000003789 -0.000007624 -0.000004783 0.000001296 0.000003789 0.000003516 0.000002703 0.000001871 0.000010150 -0.000000901 0.000008343 0.000002302 0.000000286 -0.000010632 0.000004741 0.000001390 0.000001070 0.000008699 0.000002563 -0.000003543 0.000012627 -0.000001022 -0.000001701 0.000001219 -0.000000446 -0.000003610 0.000008172 -0.000000505 -0.000006822 0.000001170 226.24139999999989 AuxInfo=1/0/N:14,15,16,12,13,10,9,8,7,11,17,5,4,6,3,2,1/E:(1,2,3)(4,5)/CRV:11.2,15.1/rA:44SiON1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s1;s4;s5;s7;s8s9;s5;s1;s1;s6;s6;s6;s3s11;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000182729 EM64L-G09RevD.01 16-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C14H27NOSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.24139999999989 0 1 AuxInfo=1/0/N:14,15,16,12,13,10,9,8,7,11,17,5,4,6,3,2,1/E:(1,2,3)(4,5)/CRV:11.2,15.1/rA:44SiON1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s1;s4;s5;s7;s8s9;s5;s1;s1;s6;s6;s6;s3s11;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21784.inp" -scrdir="/scratch/" chk=000182729-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 000182729 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 28 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 1 1 1 1 1 1 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000700 0.000107 0.082557 0.025901 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.074478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1424.0110100843 232 528 232 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.24139999999989 AuxInfo=1/0/N:14,15,16,12,13,10,9,8,7,11,17,5,4,6,3,2,1/E:(1,2,3)(4,5)/CRV:11.2,15.1/rA:44SiON1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s1;s4;s5;s7;s8s9;s5;s1;s1;s6;s6;s6;s3s11;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.760849 0.000000 6.952202 5.328639 0.000000 2.881703 1.463260 5.001958 0.000000 4.151511 2.444992 3.565122 1.546349 0.000000 1.939000 2.903592 7.115681 4.294106 5.159595 0.000000 3.498399 2.499101 6.075205 1.557882 2.543167 5.202020 0.000000 5.384922 3.813904 3.831956 2.538301 1.558724 6.566520 3.055731 0.000000 5.027154 3.823152 5.975317 2.592259 2.794570 6.660563 1.556604 2.556048 0.000000 5.584561 4.261382 5.357106 2.816043 2.594105 7.106496 2.552119 1.558402 1.545916 0.000000 4.381944 2.802469 2.665792 2.548342 1.553016 4.834756 3.916582 2.582885 4.340887 3.938971 0.000000 1.909820 3.002477 8.246764 3.874520 5.198077 3.186479 3.712269 6.355357 5.212453 6.203233 5.800712 0.000000 1.912882 2.995408 7.715340 3.433056 4.821844 3.206159 4.034358 5.657083 5.422148 5.657200 5.058047 3.131145 0.000000 2.854711 3.222614 6.824177 4.675018 5.244057 1.554391 5.479622 6.776852 6.833036 7.424477 4.899300 3.583699 4.535217 0.000000 2.865134 3.334323 6.516476 4.512061 5.114720 1.553229 5.753960 6.419862 7.077123 7.195089 4.384988 4.530897 3.527044 2.533511 0.000000 2.867032 4.279545 8.651748 5.611661 6.629823 1.554206 6.340734 7.986021 7.866518 8.388558 6.359900 3.549191 3.670540 2.539530 2.535109 0.000000 5.790510 4.177057 1.194069 3.871107 2.522219 6.053718 5.053059 3.060483 5.143214 4.591495 1.471769 7.133462 6.523671 5.890206 5.501109 7.593309 0.000000 3.075324 2.106976 5.362290 1.115310 2.169311 4.512709 2.199157 2.696567 3.077347 2.884068 2.858404 4.298755 2.967139 5.206688 4.502542 5.722123 4.217659 0.000000 4.475335 2.740542 3.613138 2.152739 1.108411 5.403390 2.679896 2.193251 2.805146 3.026964 2.162499 5.221682 5.477277 5.183351 5.560836 6.881259 2.752710 3.066109 0.000000 3.438250 2.969425 7.020313 2.190538 3.455634 5.321959 1.108150 3.817256 2.196522 3.057978 4.714669 3.475571 3.560925 5.837657 5.939459 6.256923 5.954094 2.381736 3.751462 0.000000 3.411001 2.523079 6.354426 2.163439 3.017609 4.993411 1.106457 3.817824 2.198181 3.461340 4.293842 3.211563 4.389679 5.020702 5.781224 6.090218 5.370576 3.044802 2.780350 1.783389 0.000000 6.272652 4.604044 3.374902 3.456566 2.179830 7.329493 3.853578 1.105748 3.095022 2.201286 2.974936 7.175019 6.702550 7.355982 7.162861 8.802421 2.920668 3.764321 2.390314 4.719992 4.447842 0.000000 5.662334 4.216686 3.845216 3.007127 2.190888 6.745092 3.792461 1.108403 3.452920 2.193595 2.654064 6.864760 5.647678 7.126385 6.366932 8.135515 3.094543 2.772020 3.072577 4.369917 4.661392 1.771603 0.000000 5.634068 4.669388 7.043866 3.502089 3.889381 7.391607 2.195507 3.521576 1.106165 2.195946 5.428087 5.541004 5.875055 7.619810 7.914354 8.476202 6.237220 3.850407 3.884686 2.381364 2.712709 4.012717 4.324635 0.000000 5.492266 4.128760 5.658911 3.084580 2.880304 6.959158 2.197340 2.768263 1.107546 2.174916 4.393153 5.588304 6.186176 6.884909 7.414013 8.233824 4.963096 3.810096 2.479593 3.061993 2.381884 2.940560 3.830130 1.773350 0.000000 6.681117 5.336021 5.735150 3.905217 3.488797 8.198387 3.517365 2.196420 2.194971 1.105788 4.759977 7.216647 6.725684 8.462768 8.265622 9.490280 5.158134 3.968478 3.775607 3.980961 4.332489 2.374215 2.722037 2.501613 2.547605 0.000000 5.453305 4.381553 5.989963 2.938989 3.123334 7.059484 2.762840 2.201111 2.173280 1.108356 4.306431 6.153950 5.156457 7.603111 7.091101 8.235874 5.137692 2.602951 3.794288 2.885530 3.828047 3.055343 2.368087 2.545274 3.085210 1.773304 0.000000 3.813798 2.372378 3.211897 2.728042 2.172238 3.944214 4.113099 3.523277 4.835685 4.727070 1.105075 5.253808 4.792236 3.861331 3.553687 5.490473 2.116751 3.187048 2.483241 4.881567 4.259822 3.934323 3.696884 5.904857 4.843593 5.625933 5.072628 0.000000 4.451870 3.130898 3.201402 2.805572 2.192930 4.900061 4.285215 2.838061 4.759573 4.119714 1.108794 6.072039 4.723455 5.273083 4.199484 6.339039 2.107115 2.666880 3.086866 4.884984 4.848243 3.416998 2.480191 5.784772 5.030498 4.956040 4.219420 1.781393 0.000000 2.524944 3.205143 8.119756 4.175685 5.281120 3.391937 3.965056 6.541294 5.368061 6.480980 5.872273 1.104771 4.092313 3.282109 4.821990 3.855789 7.079526 4.828333 5.080331 3.984531 3.197404 7.231515 7.169411 5.746414 5.525827 7.453502 6.612932 5.235186 6.324644 0.000000 2.528610 3.955504 9.228054 4.871405 6.235811 3.424159 4.733596 7.379124 6.229203 7.194422 6.746498 1.105943 3.383515 3.965017 4.826904 3.277014 8.103308 5.160979 6.307075 4.351490 4.280682 8.234278 7.822813 6.477838 6.653707 8.209543 7.051574 6.149168 6.931079 1.790378 0.000000 2.523588 3.273424 8.429570 3.732322 5.123662 4.142191 3.171159 6.072583 4.575215 5.662364 5.985195 1.105052 3.309476 4.573035 5.351949 4.568691 7.318167 4.121137 5.157181 2.733006 2.732750 6.909749 6.633280 4.725770 5.040600 6.614519 5.573391 5.622887 6.249804 1.786031 1.786593 0.000000 2.521744 3.944843 8.741558 4.507876 5.910590 3.444669 4.987930 6.759585 6.401589 6.703091 6.096182 3.360652 1.105949 4.873604 3.867779 3.414121 7.553981 4.067031 6.524340 4.407241 5.243424 7.806971 6.735111 6.763502 7.172301 7.756881 6.156936 5.746877 5.741252 4.383526 3.241012 3.627028 0.000000 2.537503 3.219505 7.272950 3.544207 4.715209 3.416666 4.466642 5.467205 5.721132 5.669943 4.688347 4.098627 1.104888 4.798350 3.225552 4.015115 6.105003 2.862268 5.521864 4.130524 4.967747 6.508876 5.257646 6.281864 6.489671 6.722259 5.120105 4.503297 4.144098 4.967071 4.402105 4.324180 1.786936 0.000000 2.534105 3.269554 7.908243 3.273927 4.740929 4.162567 3.543477 5.336908 4.811589 5.058156 5.268662 3.324984 1.105818 5.352865 4.539592 4.670317 6.723750 2.709693 5.413455 2.844691 4.051607 6.415845 5.364861 5.112411 5.693388 6.074148 4.449815 5.194324 4.951984 4.327475 3.669005 3.124133 1.781759 1.789232 0.000000 3.016908 2.734869 5.801345 4.087831 4.397052 2.209707 4.968545 5.952440 6.181835 6.716758 4.016570 3.879622 4.747962 1.105157 2.809869 3.513911 4.903691 4.746904 4.245108 5.513246 4.525753 6.433166 6.354392 7.053180 6.127898 7.711685 7.013779 2.962598 4.546714 3.500610 4.512762 4.709839 5.305981 4.920406 5.447480 0.000000 3.853927 4.221498 7.193798 5.653917 6.085551 2.196262 6.547507 7.621373 7.865503 8.386148 5.523457 4.607975 5.380199 1.108883 2.751173 2.798480 6.360554 6.137836 6.022033 6.925873 6.100611 8.143700 7.907349 8.686675 7.877226 9.413616 8.574077 4.435299 5.859457 4.283622 4.852227 5.634408 5.620988 5.526414 6.282951 1.793315 0.000000 3.078668 3.607377 7.539990 5.022875 5.703857 2.218081 5.530190 7.224710 6.901271 7.701518 5.613105 3.157703 4.870879 1.106757 3.514587 2.782960 6.613976 5.657205 5.502201 5.837397 4.890127 7.792879 7.698497 7.583153 6.905027 8.720065 7.915755 4.626449 6.079286 2.611262 3.457997 4.172158 5.120048 5.349866 5.582913 1.788950 1.786813 0.000000 3.082275 3.759375 7.032745 4.733858 5.472563 2.217388 5.971879 6.609901 7.291801 7.288792 4.796994 4.818368 3.088345 3.515529 1.106836 2.788607 5.984253 4.463727 6.085987 5.991680 6.157812 7.449596 6.416040 8.066285 7.774449 8.360070 7.018089 4.157549 4.372160 5.327149 5.006053 5.539010 3.304564 2.577326 4.132274 3.837824 3.773043 4.393443 0.000000 3.045816 2.886992 5.417798 3.913270 4.249201 2.210733 5.300801 5.542430 6.479723 6.472619 3.349775 4.813641 3.782665 2.796788 1.105695 3.512302 4.409304 3.953891 4.723489 5.648514 5.402298 6.214912 5.470817 7.402885 6.753323 7.505824 6.456651 2.532092 3.192213 5.029972 5.327245 5.514304 4.386339 3.361543 4.645990 2.619741 3.110197 3.833713 1.791437 0.000000 3.861851 4.316033 6.927487 5.530958 5.990332 2.195231 6.784035 7.322736 8.085919 8.196339 5.095566 5.368701 4.566160 2.762710 1.108758 2.782301 6.026450 5.566344 6.362727 7.014960 6.742154 7.987318 7.250579 8.951335 8.350925 9.249739 8.136094 4.192501 4.941715 5.542224 5.565723 6.275639 4.773995 4.243893 5.609335 3.149566 2.514905 3.774435 1.786995 1.789451 0.000000 3.071972 4.576510 9.247467 5.899855 7.004511 2.219710 6.376558 8.369867 7.920702 8.628058 6.935060 3.098096 4.038732 2.802564 3.517391 1.106683 8.184294 6.121706 7.136617 6.238669 5.981033 9.176525 8.638236 8.433672 8.253104 9.714660 8.511441 6.068247 7.027343 3.302390 2.604797 4.144309 3.705233 4.626501 4.893327 3.816340 3.169577 2.589184 3.822439 4.390637 3.799683 0.000000 3.862041 5.089677 8.984057 6.467732 7.339296 2.193604 7.295051 8.740712 8.793961 9.271409 6.883625 4.566165 4.671134 2.775745 2.769360 1.108609 7.999270 6.598088 7.558274 7.288803 7.015967 9.499814 8.855898 9.458859 9.097635 10.369197 9.158420 5.938828 6.865841 4.724842 4.280347 5.619141 4.400957 4.866519 5.710360 3.803592 2.575055 3.108741 3.117924 3.792407 2.554625 1.785014 0.000000 3.078420 4.631708 9.087979 5.807694 6.934866 2.221348 6.543301 8.166314 8.068673 8.487141 6.685884 3.877141 3.248848 3.522343 2.800276 1.107357 7.989289 5.711202 7.333323 6.304206 6.446877 9.065799 8.205894 8.621074 8.569117 9.591388 8.190423 5.933037 6.494099 4.442101 3.485284 4.757491 2.739953 3.531378 4.270807 4.392289 3.814385 3.819380 2.596874 3.822825 3.150399 1.792582 1.784840 0.000000 C14H27NOSi C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.24139999999989 AuxInfo=1/0/N:14,15,16,12,13,10,9,8,7,11,17,5,4,6,3,2,1/E:(1,2,3)(4,5)/CRV:11.2,15.1/rA:44SiON1CCCCCCCCCCCCCC2HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2;s4;s1;s4;s5;s7;s8s9;s5;s1;s1;s6;s6;s6;s3s11;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5574948 0.2607900 0.2021924 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= 12880 NPrTT= 62565 LenC2= 11808 LenP2D= 36952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 1.47D-03 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 226 226 226 226 226 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -967.580203842652 -967.700838624434 -0.120634781782 -967.989885446965 -0.289046822532 -967.059616350693 0.930269096273 -967.964365254351 -0.904748903658 -968.089327091127 -0.124961836776 -968.089463678834 -0.000136587707 -968.089721570693 -0.000257891859 -968.089750600210 -0.000029029517 -968.089906920655 -0.000156320445 -968.089907148573 -0.000000227918 -968.089907175137 -0.000000026564 -968.089907591656 -0.000000416519 -968.089907628948 -0.000000037292 -968.089907629550 -0.000000000603 -968.089907629586 -0.000000000035 -968.089907629544 0.000000000042 -968.089907630 17 9.633020504165e+02 -5.113550508231e+03 1.758147540100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777744. IVT= 183286 IEndB= 183286 NGot= 939524096 MDV= 574070905 LenX= 574070905 LenY= 574016640 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= 27028 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371607182. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 1.78D+02 2.68D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 7.96D+01 2.74D+00. 132 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 4.33D-01 7.57D-02. 132 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 1.61D-04 8.48D-04. 52 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 1.43D-08 3.52D-05. 3 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 1.26D-12 1.41D-07. 1 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 4.45D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 584 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.958 -5.581 185.022 0.384 -1.208 149.659 295.109 -23.562 292.732 7.222 -10.596 258.782 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3850.100S 2017-10-16T19:51:05.000+02:00 -65.46708 -18.74485 -14.00229 -9.95595 -9.93883 -9.93140 -9.91507 -9.90404 -9.89857 -9.89794 -9.89791 -9.89750 -9.88895 -9.88494 -9.88257 -9.88179 -9.87757 -5.08569 -3.49861 -3.49509 -3.49469 -0.89980 -0.82577 -0.76137 -0.72520 -0.71362 -0.66428 -0.64496 -0.63797 -0.62274 -0.61578 -0.61074 -0.55819 -0.55213 -0.50132 -0.48473 -0.46211 -0.45623 -0.43307 -0.41785 -0.40613 -0.40187 -0.38743 -0.38421 -0.38197 -0.37702 -0.36276 -0.36151 -0.35735 -0.35362 -0.35256 -0.34311 -0.33823 -0.33535 -0.33389 -0.32903 -0.31809 -0.31493 -0.29594 -0.29286 -0.29009 -0.28834 -0.28355 -0.27962 -0.27685 -0.27115 -0.26720 -0.24357 -0.23386 -0.21312 -0.00306 0.00121 0.02940 0.04034 0.05739 0.06341 0.07784 0.07860 0.09166 0.09245 0.10153 0.10258 0.10962 0.11215 0.11309 0.12325 0.12465 0.12886 0.13129 0.13510 0.14441 0.14784 0.15444 0.15503 0.15606 0.16299 0.16810 0.16972 0.17117 0.17584 0.18016 0.18257 0.18843 0.19398 0.20126 0.21088 0.21485 0.21704 0.22417 0.23010 0.23058 0.24058 0.24263 0.24931 0.25319 0.25902 0.26493 0.27076 0.27504 0.28375 0.29286 0.29710 0.30133 0.30565 0.31844 0.32157 0.33015 0.34397 0.34699 0.35536 0.35705 0.36769 0.37207 0.38374 0.38634 0.39165 0.39562 0.39631 0.40840 0.41429 0.43115 0.43182 0.43556 0.44633 0.46127 0.47461 0.48158 0.48694 0.49548 0.51331 0.51664 0.53251 0.53778 0.55953 0.56492 0.57230 0.59089 0.59881 0.61513 0.64354 0.65638 0.67631 0.70045 0.75644 0.77707 0.83436 0.84787 0.86525 0.88389 0.89933 0.91258 0.91786 0.93253 0.94482 0.94798 0.96787 0.97081 0.97498 0.98870 1.00241 1.02353 1.02978 1.05804 1.06679 1.07955 1.09704 1.09961 1.10304 1.11326 1.12667 1.13103 1.15600 1.16608 1.18258 1.19052 1.19129 1.21069 1.21690 1.21912 1.22750 1.24740 1.26234 1.27596 1.28198 1.30087 1.32398 1.37064 1.40842 1.41852 1.59997 1.78427 5.02801 5.05505 5.15117 5.67190 22.41902 22.52846 22.53640 22.59422 22.60069 22.60284 22.61428 22.63180 22.64674 22.65591 22.66812 22.67486 22.68251 22.71709 31.49901 41.58262 143.03503 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Si 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 H H H H H H 1.434995 -0.644746 -0.029526 -0.004150 -0.041074 -0.158845 -0.426576 -0.455547 -0.407253 -0.412427 -0.512858 -1.058585 -1.067797 -0.692442 -0.699971 -0.703462 -0.161234 0.193781 0.241489 0.191414 0.227028 0.233650 0.203456 0.202423 0.204338 0.206623 0.199221 0.285527 0.235805 0.247452 0.237335 0.243684 0.244826 0.245606 0.239008 0.239187 0.208582 0.208862 0.210789 0.231689 0.212482 0.217985 0.217681 0.211572 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 Si O N C C C C C C C C C C C C C C 1.434995 -0.644746 -0.029526 0.189632 0.200415 -0.158845 -0.008133 -0.018440 -0.000492 -0.006583 0.008475 -0.330114 -0.338357 -0.035811 -0.045010 -0.056225 -0.161234 0.00000 1.25777187e+00 -1.83430716e+00 5.97618200e-01 2.01958223e+02 -5.58073722e+00 1.85022047e+02 3.84036498e-01 -1.20819542e+00 1.49659373e+02 -28.7832 -7.2276 0.0014 0.0014 0.0016 8.0702 12.4984 25.1837 33.8334 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.5347 24.8984 33.4217 47.6033 69.9894 79.3822 94.6770 108.7913 116.4823 125.1922 130.7316 153.0183 164.1993 194.9260 202.7811 211.1530 226.3166 243.7071 252.2960 258.4877 281.5465 295.9497 338.4101 348.3118 360.0427 374.4246 377.1393 384.1831 400.6629 450.0800 474.7598 510.3954 546.3862 578.1964 648.3897 695.4003 708.2025 758.9389 789.2136 810.9760 814.1997 828.5523 834.4676 870.2198 881.8515 895.2942 904.4983 922.6257 936.8794 938.3390 940.6897 943.7611 980.2885 1003.7700 1008.9560 1038.2615 1057.0533 1070.3029 1088.6413 1109.4591 1124.0827 1127.5349 1177.7201 1196.6189 1200.1141 1201.6433 1205.4790 1239.6726 1255.7083 1264.7329 1292.1708 1297.8181 1301.5145 1305.7743 1317.9096 1326.5939 1336.9908 1338.9650 1342.3682 1368.1428 1370.3708 1372.5109 1397.9302 1438.8993 1442.7136 1445.1390 1448.6790 1452.6968 1461.5907 1464.3487 1466.4897 1468.2067 1469.8323 1478.3371 1481.2069 1483.4015 1485.1027 1491.7944 2191.9879 2910.4162 2952.9518 2955.7892 2959.4505 2973.6641 2976.3284 2979.8063 2981.8052 2985.5910 2987.3582 2987.6860 2996.3971 3033.2923 3036.3089 3040.5299 3043.1468 3048.6321 3051.7370 3055.7370 3058.0913 3061.0883 3067.3529 3073.6621 3078.5903 3086.0862 3090.0167 3093.8150 3.7116 2.7443 3.5160 4.2939 3.3891 2.7551 1.9844 1.4016 1.1206 3.1003 2.9839 2.3585 3.3397 1.3572 1.7490 2.2868 2.2985 1.6049 1.2875 1.1656 2.7073 2.8624 3.4537 3.4225 2.9083 3.1347 2.8207 2.6628 3.2880 4.4318 3.8012 2.5877 2.8445 3.0485 3.7121 2.5410 3.0747 1.9181 1.2391 1.7796 2.5661 1.7700 1.8365 2.1543 1.6410 1.4968 2.0409 2.1119 1.5194 1.6860 2.9336 1.3421 2.2413 1.4064 1.3829 3.9859 3.0776 2.2222 1.4769 2.3676 1.7112 2.3044 1.3778 2.8289 1.2610 2.6963 2.2705 1.2897 1.3100 1.2729 1.2079 1.1996 1.2407 1.3693 1.2215 1.2577 1.3756 1.4040 1.4013 1.3704 1.1911 1.1921 1.1951 1.0536 1.0565 1.0817 1.0505 1.0501 1.0505 1.0514 1.0727 1.0498 1.0777 1.0862 1.0506 1.0499 1.0895 1.0530 12.4064 1.0826 1.0353 1.0359 1.0364 1.0640 1.0604 1.0664 1.0347 1.0345 1.0661 1.0637 1.0767 1.0993 1.0972 1.0988 1.0987 1.0967 1.1011 1.0986 1.0994 1.1013 1.0990 1.0989 1.0974 1.0973 1.0980 1.0980 0.0006 0.0010 0.0023 0.0057 0.0098 0.0102 0.0105 0.0098 0.0090 0.0286 0.0300 0.0325 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