Gaussian 09 GINC-KIMIK2070 CBGUSER 000043989 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.26559999999984 0 1 AuxInfo=1/0/N:21,9,10,11,17,20,5,6,7,19,18,16,15,14,12,8,13,4,3,2,1/E:(2,3,4)(7,8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:49SiOOO1CCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s5;s6;s7;s8;s3s4s8;s12;s12;s14;s14;s15;s16s18;s3;s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27911.inp" -scrdir="/scratch/" chk=000043989.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000043989 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 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 21 2 5 6 7 8 13 20 13 9 22 23 10 24 25 11 26 27 12 13 28 29 30 31 32 33 34 35 36 37 14 15 16 17 18 38 19 39 40 41 42 19 43 44 21 45 46 47 48 49 1.678 1.8809 1.881 1.8843 1.4201 1.3659 1.4311 1.2245 1.5231 1.0951 1.0792 1.5231 1.0958 1.0959 1.5231 1.0958 1.0959 1.509 1.5161 1.0965 1.0955 1.0951 1.0952 1.095 1.0955 1.0951 1.0949 1.0955 1.0952 1.387 1.3874 1.395 1.4935 1.3949 1.0861 1.395 1.0867 1.0942 1.096 1.0947 1.3946 1.0862 1.0861 1.5139 1.0958 1.0948 1.0936 1.0947 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 A87 A88 A89 2 2 2 5 5 6 1 13 1 1 1 9 9 22 1 1 1 10 10 24 1 1 1 11 11 26 2 2 2 12 12 13 5 5 5 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 8 8 14 3 3 4 12 12 16 12 12 18 14 14 19 14 14 14 40 40 41 15 15 19 16 16 18 3 3 3 21 21 45 20 20 20 47 47 48 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 6 7 6 7 7 8 20 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 13 28 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 4 8 8 16 17 17 18 38 38 19 39 39 40 41 42 41 42 42 19 43 43 18 44 44 21 45 46 45 46 46 47 48 49 48 49 49 111.1932 111.2106 109.7911 108.5615 107.9878 107.9839 119.6517 115.5515 115.6067 109.5996 111.1453 109.1935 102.6384 108.2802 115.6126 108.5819 108.6216 108.2666 108.8408 106.5491 115.6039 108.807 108.1885 108.9689 108.2995 106.6072 108.6936 109.0469 106.9406 112.6972 109.358 109.9309 110.0673 111.8146 111.5211 107.6326 107.5988 108.0301 110.0604 111.4228 111.5785 107.8584 107.7375 108.0312 110.0996 111.4352 111.4633 107.8983 107.8135 107.9848 120.4028 118.4786 121.1186 125.7389 109.8764 124.3715 119.4378 121.5306 119.0316 119.4368 122.1812 118.3747 119.9949 120.9675 119.0376 111.1205 111.4253 110.7408 106.5171 109.8672 107.004 120.0014 120.0177 119.9805 120.0105 120.0008 119.9887 109.0039 112.4507 107.2647 110.7658 109.9453 107.3251 110.8169 111.0249 110.6374 108.6066 108.7692 106.865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 5 6 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 1 20 20 13 13 13 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 2 2 13 13 28 28 2 2 12 12 28 28 8 8 15 15 8 8 14 14 12 12 17 17 12 12 12 16 16 16 12 12 38 38 14 14 39 39 15 15 43 43 3 3 3 45 45 45 46 46 46 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 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 13 13 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 8 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 13 28 4 8 21 45 46 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 15 14 15 14 15 3 4 3 4 3 4 16 17 16 17 18 38 18 38 19 39 19 39 40 41 42 40 41 42 19 43 19 43 18 44 18 44 16 44 16 44 47 48 49 47 48 49 47 48 49 -60.561 60.55 179.9976 179.4885 -56.6185 63.0325 56.8367 -179.2702 -59.6193 -60.0003 63.8928 -176.4563 60.5211 -177.6169 -62.125 -176.8377 -54.9757 60.5162 -59.9982 61.8638 177.3557 58.5979 -178.4471 -62.9984 -62.7873 60.1677 175.6165 -179.9981 -57.0432 58.4056 -179.9985 56.7881 -62.0378 -0.0067 -178.7291 90.005 -33.2281 -150.9925 -179.7914 -60.2151 60.8636 56.1036 175.6799 -63.2414 -58.632 60.9444 -177.9769 -178.8896 -59.2873 61.5593 59.0799 178.6822 -60.4712 -56.3598 63.2425 -175.9109 -178.9151 -59.2291 61.487 58.2155 177.9015 -61.3823 -57.3784 62.3076 -176.9762 147.5578 -32.4311 -91.4477 88.5634 31.14 -148.849 -117.3224 63.934 121.8849 -56.8587 -0.3807 -179.1244 -179.997 -0.0408 -0.0083 179.9479 -179.992 -0.9861 0.0191 179.025 -0.0026 179.95 -179.9599 -0.0073 55.656 174.2746 -66.7447 -124.3877 -5.7691 113.2116 -0.019 179.7717 -179.0627 0.7279 0.0026 -179.9545 -179.9509 0.092 0.0083 179.9654 -179.7824 0.1746 176.8409 -62.373 56.1089 -58.9264 61.8596 -179.6585 59.5245 -179.6895 -61.2076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 294 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 49 49 49 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= 17391 NPrTT= 85602 LenC2= 15692 LenP2D= 48051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.67D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00147 0.00448 0.00461 0.00462 0.00561 0.00627 0.00729 0.00932 0.01018 0.01083 0.01178 0.01612 0.01738 0.02155 0.02158 0.02158 0.02158 0.02180 0.02199 0.02232 0.02386 0.02755 0.03333 0.03689 0.03772 0.03966 0.04233 0.05025 0.05044 0.05071 0.05343 0.05459 0.05501 0.05524 0.05538 0.05550 0.05551 0.05591 0.05673 0.05852 0.06354 0.06822 0.06999 0.07254 0.07266 0.07427 0.08115 0.08560 0.08631 0.08778 0.11768 0.12177 0.12372 0.12415 0.13894 0.15461 0.15571 0.15905 0.15974 0.15996 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16014 0.16033 0.16043 0.16053 0.16124 0.16263 0.16313 0.16881 0.17510 0.18815 0.20480 0.20611 0.20779 0.20919 0.21560 0.21611 0.21976 0.22017 0.22647 0.22768 0.24553 0.24823 0.24935 0.25695 0.26141 0.28198 0.30074 0.30156 0.30690 0.30959 0.31541 0.32945 0.33396 0.34017 0.34099 0.34143 0.34149 0.34152 0.34169 0.34172 0.34186 0.34188 0.34202 0.34219 0.34224 0.34226 0.34231 0.34242 0.34254 0.34267 0.34277 0.34320 0.34360 0.34473 0.34739 0.35048 0.35226 0.35264 0.35278 0.35491 0.37729 0.38384 0.39529 0.42491 0.43325 0.44591 0.46499 0.46756 0.47945 0.51262 0.57764 0.95122 RFO step: Lambda=-3.13910095D-08. 1 2 3 0.00172998 0.00000112 0.00000000 0.00000063 0.00000001 0.00000001 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 R45 R46 R47 R48 R49 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 A89 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 3.34006 3.62474 3.63153 3.60466 2.72576 2.64710 2.83296 2.35768 2.93386 2.09155 2.09578 2.93093 2.09638 2.09780 2.93130 2.09585 2.09325 2.89844 2.93290 2.09531 2.08976 2.09157 2.09076 2.09018 2.08961 2.08949 2.08999 2.08729 2.09060 2.69392 2.67566 2.68177 2.87357 2.66529 2.06760 2.66912 2.07292 2.08789 2.08498 2.09413 2.67129 2.07058 2.07128 2.89268 2.08688 2.08209 2.08999 2.08402 2.08561 1.93407 1.87894 1.77850 1.93332 1.96206 1.96966 2.20109 2.03248 1.97305 1.88810 1.90699 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0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00019 0.00002 -0.00007 -0.00004 -0.00008 -0.00002 -0.00016 0.00011 0.00002 -0.00002 -0.00003 0.00007 -0.00015 -0.00001 -0.00017 -0.00006 -0.00011 -0.00008 -0.00032 -0.00037 -0.00034 0.00003 -0.00002 0.00001 0.00048 0.00040 0.00036 0.00080 0.00072 0.00068 0.00052 0.00044 0.00039 0.00216 0.00221 0.00207 0.00193 0.00198 0.00184 0.00222 0.00227 0.00213 -0.00093 -0.00096 -0.00104 0.00032 0.00022 -0.00132 -0.00140 -0.00135 -0.00010 -0.00011 -0.00012 -0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00033 -0.00036 -0.00037 -0.00009 -0.00012 -0.00013 -0.00014 -0.00017 -0.00018 -0.00023 -0.00029 -0.00024 -0.00018 -0.00025 -0.00020 -0.00018 -0.00024 -0.00019 -0.00011 -0.00010 0.00002 0.00002 0.00004 0.00005 0.00182 0.00171 0.00182 0.00172 0.00181 0.00171 0.00005 0.00003 0.00005 0.00002 -0.00007 -0.00005 -0.00007 -0.00004 0.00001 0.00003 0.00003 0.00005 -0.00083 -0.00086 -0.00090 -0.00085 -0.00089 -0.00092 0.00002 0.00001 0.00000 -0.00002 -0.00005 -0.00003 -0.00007 -0.00005 0.00003 0.00001 0.00005 0.00003 0.00003 -0.00002 0.00016 0.00017 0.00011 0.00029 0.00004 -0.00001 0.00017 3.34027 3.62471 3.63155 3.60469 2.72594 2.64712 2.83280 2.35771 2.93388 2.09154 2.09577 2.93092 2.09640 2.09777 2.93126 2.09588 2.09322 2.89833 2.93277 2.09529 2.08976 2.09156 2.09075 2.09017 2.08961 2.08949 2.08999 2.08730 2.09059 2.69391 2.67565 2.68175 2.87358 2.66528 2.06760 2.66912 2.07292 2.08789 2.08498 2.09413 2.67129 2.07058 2.07128 2.89270 2.08688 2.08210 2.09000 2.08401 2.08560 1.93429 1.87907 1.77849 1.93326 1.96199 1.96947 2.20065 2.03248 1.97286 1.88813 1.90710 1.93042 1.91309 1.84786 1.98614 1.89445 1.89619 1.92002 1.91810 1.84326 1.98042 1.90270 1.88087 1.92479 1.91413 1.85634 1.90540 1.92566 1.95316 1.89249 1.91900 1.86703 1.93911 1.95260 1.94520 1.87228 1.87310 1.87768 1.94515 1.94118 1.94406 1.88385 1.87661 1.86958 1.94066 1.93310 1.94800 1.88506 1.87753 1.87667 2.12809 2.05469 2.10036 2.16103 1.91176 2.21037 2.06107 2.13341 2.08865 2.10691 2.06335 2.11273 2.12214 2.07347 2.08757 1.94743 1.93186 1.94709 1.89112 1.86943 1.87381 2.08650 2.09628 2.10040 2.08937 2.09349 2.10031 1.93226 1.89034 1.80695 1.94456 1.95966 1.92436 1.91421 1.93477 1.93686 1.88811 1.88980 1.89885 -1.13231 0.98447 3.05986 -2.95170 -0.80788 1.19615 1.24696 -2.89241 -0.88838 -0.97424 1.16958 -3.10958 0.95745 3.10151 -1.18543 3.07488 -1.06425 0.93200 -0.99123 1.15283 -3.13410 1.12504 -3.00574 -0.99787 -0.94637 1.20604 -3.06928 3.13505 -0.99572 1.01214 -2.82013 1.38496 -0.69170 0.08532 -3.04857 1.47382 -0.66297 -2.70585 3.13433 -1.05685 1.04625 1.01419 3.10619 -1.07389 -1.01688 1.07513 -3.10496 -3.08481 -0.98172 1.10254 1.06839 -3.11171 -1.02745 -0.95399 1.14910 -3.04983 -3.10157 -1.00543 1.08498 1.04136 3.13750 -1.05527 -0.99735 1.09879 -3.09398 2.49677 -0.65429 -1.68782 1.44430 0.34787 -2.80320 -2.66684 0.48273 1.53042 -1.60319 -0.53847 2.61110 3.13279 -0.01886 0.00091 3.13245 -3.13091 0.03183 0.00137 -3.11908 -0.00394 3.13468 -3.13575 0.00288 1.00700 3.11449 -1.08332 -2.14480 -0.03731 2.04806 -0.00069 -3.13999 3.11915 -0.02014 0.00467 -3.14047 -3.13393 0.00411 -0.00227 -3.14030 3.13702 -0.00101 3.05858 -1.14078 0.97136 -1.11976 0.96406 3.07620 1.04859 3.13241 -1.03864 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000008 0.006275 0.001730 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.743112e-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 R45 R46 R47 R48 R49 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 14 15 15 16 16 17 17 17 18 18 19 20 20 20 21 21 21 2 5 6 7 8 13 20 13 9 22 23 10 24 25 11 26 27 12 13 28 29 30 31 32 33 34 35 36 37 14 15 16 17 18 38 19 39 40 41 42 19 43 44 21 45 46 47 48 49 1.7675 1.9181 1.9217 1.9075 1.4424 1.4008 1.4991 1.2476 1.5525 1.1068 1.109 1.551 1.1094 1.1101 1.5512 1.1091 1.1077 1.5338 1.552 1.1088 1.1059 1.1068 1.1064 1.1061 1.1058 1.1057 1.106 1.1045 1.1063 1.4256 1.4159 1.4191 1.5206 1.4104 1.0941 1.4124 1.0969 1.1049 1.1033 1.1082 1.4136 1.0957 1.0961 1.5307 1.1043 1.1018 1.106 1.1028 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 A87 A88 A89 2 2 2 5 5 6 1 13 1 1 1 9 9 22 1 1 1 10 10 24 1 1 1 11 11 26 2 2 2 12 12 13 5 5 5 29 29 30 6 6 6 32 32 33 7 7 7 35 35 36 8 8 14 3 3 4 12 12 16 12 12 18 14 14 19 14 14 14 40 40 41 15 15 19 16 16 18 3 3 3 21 21 45 20 20 20 47 47 48 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 6 7 6 7 7 8 20 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 13 28 13 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 14 15 15 4 8 8 16 17 17 18 38 38 19 39 39 40 41 42 41 42 42 19 43 43 18 44 44 21 45 46 45 46 46 47 48 49 48 49 49 110.8139 107.6555 101.9004 110.7709 112.4176 112.8531 126.1134 116.4526 113.0476 108.1801 109.2623 110.6027 109.6085 105.8767 113.7926 108.5581 108.6377 110.0071 109.8996 105.6094 113.4581 109.0257 107.7698 110.2813 109.6716 106.3614 109.175 110.3241 111.9124 108.4326 109.9507 106.9715 111.1024 111.8769 111.4521 107.2738 107.3201 107.5821 111.4493 111.2231 111.385 107.9369 107.5205 107.1195 111.1912 110.7568 111.6101 108.01 107.5753 107.5253 121.9341 117.7227 120.341 123.8222 109.5376 126.6384 118.0911 122.2359 119.6706 120.7179 118.221 121.0498 121.5899 118.8008 119.609 111.5734 110.6886 111.5624 108.3573 107.1092 107.3613 119.5478 120.108 120.3441 119.7118 119.9482 120.3397 110.6991 108.3071 103.5346 111.4173 112.2847 110.259 109.6854 110.8477 110.9729 108.1819 108.2789 108.7921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 5 6 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 1 20 20 13 13 13 1 1 1 22 22 22 23 23 23 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 2 2 13 13 28 28 2 2 12 12 28 28 8 8 15 15 8 8 14 14 12 12 17 17 12 12 12 16 16 16 12 12 38 38 14 14 39 39 15 15 43 43 3 3 3 45 45 45 46 46 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 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 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 8 8 8 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 13 13 20 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 8 8 8 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 13 28 4 8 21 45 46 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 15 14 15 14 15 3 4 3 4 3 4 16 17 16 17 18 38 18 38 19 39 19 39 40 41 42 40 41 42 19 43 19 43 18 44 18 44 16 44 16 44 47 48 49 47 48 49 47 48 -64.868 56.4064 175.3269 -169.1166 -46.2816 68.539 71.4637 -165.7013 -50.8807 -55.8218 67.0132 -178.1662 54.8301 177.6804 -67.9404 176.1314 -61.0184 53.3609 -56.8227 66.0276 -179.5932 64.3364 -172.3426 -57.2924 -54.3334 68.9876 -175.9621 179.4981 -57.1808 57.8694 -161.5282 79.4076 -39.5723 4.8702 -174.6827 84.5188 -37.9052 -154.9563 179.5894 -60.5469 59.9521 58.1109 177.9746 -61.5264 -58.2599 61.6039 -177.8972 -176.7275 -56.2278 63.1919 61.2195 -178.2807 -58.8611 -54.6515 65.8483 -174.7321 -177.6939 -57.5905 62.1789 59.6762 179.7797 -60.451 -57.1338 62.9696 -177.2611 143.0608 -37.4822 -96.7061 82.7509 19.929 -160.614 -152.9024 27.5604 87.5828 -91.9544 -30.9562 149.5067 179.4924 -1.0824 0.0494 179.4746 -179.3836 1.8264 0.0824 -178.7075 -0.2265 179.6023 -179.667 0.1619 57.7443 178.4965 -62.0183 -122.8393 -2.0871 117.3981 -0.0412 -179.9086 178.7143 -1.1531 0.2706 -179.9341 -179.5569 0.2384 -0.1323 -179.9268 179.7348 -0.0597 175.242 -65.3607 55.6458 -64.1672 55.2301 176.2366 60.077 179.4743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 280.26559999999984 AuxInfo=1/0/N:21,9,10,11,17,20,5,6,7,19,18,16,15,14,12,8,13,4,3,2,1/E:(2,3,4)(7,8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:49SiOOO1CCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s5;s6;s7;s8;s3s4s8;s12;s12;s14;s14;s15;s16s18;s3;s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.677968 0.000000 3.565316 3.317784 0.000000 3.617690 2.960527 2.306304 0.000000 1.880919 2.938605 3.188715 3.053539 0.000000 1.881015 2.938989 3.864485 4.875295 3.054266 0.000000 1.884311 2.916734 5.418036 5.046499 3.045900 3.045903 0.000000 2.681411 1.420090 2.360609 2.427831 3.440602 3.440961 4.260804 0.000000 2.886843 4.304347 4.297178 4.459874 1.523071 3.497619 3.518245 4.867735 0.000000 2.887015 3.481266 4.973007 5.945323 4.450160 1.523067 3.518328 4.037235 4.923405 0.000000 2.889821 3.434500 6.053171 5.077295 3.548971 4.444927 1.523119 4.789233 4.117826 4.956724 0.000000 3.976518 2.380653 3.470630 3.033761 4.792691 4.793114 5.258370 1.509033 6.274198 5.090834 5.532044 0.000000 3.070173 2.391767 1.365897 1.224531 2.899263 3.966306 4.768051 1.516126 4.311879 4.974805 5.148762 2.518220 0.000000 5.115349 3.614542 3.940184 3.985761 5.916396 5.575681 6.493866 2.513857 7.353996 5.717400 6.878403 1.387015 3.359994 0.000000 4.369230 2.724323 4.513277 3.372914 5.179365 5.552093 5.241927 2.489696 6.680521 5.809660 5.150754 1.387379 3.309280 2.416121 0.000000 6.326387 4.726364 5.244994 4.985533 7.153300 6.879847 7.533914 3.791682 8.627337 6.895176 7.755748 2.402426 4.580108 1.394977 2.789761 0.000000 5.402620 4.206238 3.616761 4.479479 6.117544 5.402288 6.994636 2.931862 7.417351 5.548617 7.633399 2.514136 3.583213 1.493483 3.791920 2.489687 0.000000 5.739925 4.086060 5.687966 4.510514 6.556760 6.860741 6.486022 3.775670 8.060904 6.971913 6.274620 2.402641 4.542923 2.789868 1.394876 2.415956 4.283210 0.000000 6.588660 4.914476 5.993511 5.204113 7.426989 7.437776 7.530317 4.282937 8.937307 7.449882 7.495156 2.774044 5.064577 2.416106 2.415761 1.394973 3.775751 1.394585 0.000000 4.567415 4.541129 1.431112 2.714725 3.609617 4.913769 6.330394 3.691088 4.436423 6.176672 6.843568 4.679275 2.366434 5.095730 5.591020 6.294352 4.734619 6.701457 7.006309 0.000000 5.852423 5.499040 2.398081 3.327700 5.026014 6.201371 7.634470 4.393696 5.927138 7.326269 8.054873 4.979331 3.143863 5.067767 5.904497 6.066318 4.620567 6.780720 6.851768 1.513852 0.000000 2.473636 3.144210 3.655425 2.760426 1.095065 4.003530 3.264786 3.703868 2.148387 5.291668 3.267918 4.837385 3.043283 6.059408 4.962423 7.176582 6.478370 6.277898 7.269650 3.942775 5.214574 0.000000 2.483353 3.210713 2.307283 2.657645 1.079203 3.257067 3.995088 3.246831 2.050293 4.711664 4.557533 4.628948 2.368626 5.585511 5.231163 6.868620 5.600716 6.583605 7.297121 2.561158 4.018636 1.762164 0.000000 2.460184 3.850008 4.495518 5.530366 3.183580 1.095757 3.231479 4.419247 3.115122 2.136965 4.666761 5.823387 4.720988 6.634309 6.534636 7.953061 6.412744 7.870097 8.497664 5.320570 6.708954 4.195011 3.465342 0.000000 2.460818 3.171885 3.136830 4.606895 3.231442 1.095880 3.990071 3.197357 3.767173 2.144463 5.279785 4.581583 3.557131 5.172459 5.559273 6.534760 4.756056 6.844975 7.262956 4.178652 5.388099 4.226592 3.059130 1.756619 0.000000 2.466333 3.836047 5.895868 5.720794 3.220831 3.193871 1.095819 5.084806 3.186018 3.756118 2.146110 6.213484 5.432656 7.415461 6.285551 8.519472 7.785228 7.556553 8.581016 6.674553 8.075054 3.562594 4.200368 2.995478 4.185678 0.000000 2.457794 3.145399 5.958041 5.710182 3.984880 3.195813 1.095889 4.501983 4.496984 3.159515 2.137533 5.339723 5.305537 6.487593 5.306565 7.451774 7.001853 6.449907 7.435196 7.020141 8.264770 4.266927 4.838719 3.497196 4.204360 1.757341 0.000000 2.897529 2.031326 2.367937 3.290924 3.822159 2.991934 4.567676 1.096461 5.074921 3.434072 5.381327 2.139229 2.152726 2.647718 3.337341 4.015367 2.537977 4.500022 4.768838 3.798888 4.511423 4.344280 3.523795 4.019737 2.539035 5.282317 4.683749 0.000000 3.844550 5.095682 4.575531 4.632595 2.159806 4.492312 4.504978 5.501183 1.095462 5.959327 4.887395 6.863555 4.674375 7.913823 7.254275 9.168372 7.956359 8.605439 9.474563 4.366722 5.793278 2.458516 2.366048 4.107634 4.606056 4.177575 5.526112 5.772401 0.000000 3.117883 4.624082 4.344003 5.026304 2.181457 3.083782 3.889768 5.081874 1.095147 4.502646 4.797776 6.565273 4.634571 7.521574 7.148508 8.857077 7.386930 8.542475 9.308268 4.528338 6.039633 3.073208 2.407268 2.473672 3.262305 3.446350 4.713557 5.051645 1.768102 0.000000 3.118883 4.627971 5.237383 5.147297 2.177821 3.851081 3.107599 5.447943 1.095156 5.101505 3.584366 6.789631 5.074948 7.959436 7.032669 9.184273 8.145632 8.393826 9.375415 5.473580 6.950014 2.525713 2.993486 3.368678 4.378469 2.547853 4.109126 5.709142 1.767728 1.772330 0.000000 3.844137 4.471408 5.465644 6.744721 5.213282 2.159364 4.510064 4.830767 5.513378 1.094992 5.987455 5.878063 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4.474866 6.085667 5.351039 7.099666 2.990491 7.484998 5.460794 7.720102 2.899779 3.282393 2.183696 4.239915 3.296018 1.104862 4.904334 4.523668 3.665354 4.036680 6.311867 5.476272 6.349026 4.649600 7.905605 7.070518 2.481518 8.008447 7.561898 8.198770 5.732074 4.698470 6.404383 8.689566 7.163523 8.033859 4.986999 3.520458 0.000000 6.614751 5.367618 4.285516 5.949177 7.532770 6.259441 7.977400 4.135386 8.912127 5.925552 8.664285 3.484406 4.794959 2.171424 4.636370 2.620938 1.103325 4.860856 4.032468 5.353484 5.436070 7.788852 7.041743 7.286742 5.688657 8.808156 7.709574 3.676640 9.546840 8.922044 9.535058 6.048899 5.009077 6.786476 9.523159 8.059325 9.157072 5.596943 2.334895 1.790499 0.000000 5.084077 4.100834 3.797663 5.278112 6.137878 4.515312 6.490204 3.062077 7.416572 4.186310 7.366511 2.928644 4.061570 2.186078 4.254652 3.266662 1.108167 4.897433 4.499008 5.154890 5.679132 6.558717 5.710485 5.528150 3.973553 7.227943 6.244191 2.317527 8.135112 7.329197 8.020115 4.317991 3.345206 5.106443 8.237236 6.924444 7.864475 5.004303 3.471946 1.780213 1.781863 0.000000 6.469762 4.808274 6.131676 5.360387 7.557422 7.507682 6.578444 4.702467 8.942138 7.195861 6.259629 3.447878 5.259027 3.952222 2.177215 3.439905 5.472454 1.095706 2.182604 7.005012 6.592346 7.158115 7.813439 8.518189 7.726902 7.673079 6.179710 5.565990 9.639124 9.492783 8.962942 8.042923 6.256002 7.307033 6.659053 5.224984 6.943312 2.524475 4.345000 5.981530 5.934932 5.972773 0.000000 7.781065 6.060471 6.500843 6.615971 8.953049 8.325754 8.258552 5.459461 10.418379 7.788549 8.290638 3.926845 6.115833 3.459140 3.436873 2.177630 4.719530 2.182862 1.096074 7.391163 6.812093 8.742957 8.958546 9.416089 8.316407 9.321294 7.757729 5.961287 11.131896 10.798813 10.626822 8.374074 6.704898 8.102019 8.791380 7.336293 8.997308 4.354083 2.501597 5.420445 4.699945 5.385522 2.520784 0.000000 5.463549 4.892154 2.122970 2.454673 4.553992 6.325153 7.017862 4.087510 5.792112 7.375091 6.997073 4.916748 2.588061 5.507448 5.570882 6.579377 5.486647 6.634846 7.083015 1.104328 2.190264 4.203123 3.828942 6.978661 5.733245 7.703385 7.623274 4.330219 5.707195 6.346166 6.582327 8.003913 7.050080 8.132760 8.065498 6.528707 6.667469 5.519772 7.240154 4.584699 6.304408 5.913195 7.319910 8.033788 0.000000 6.204640 5.583021 2.057787 3.766118 5.557149 6.568978 7.960690 4.454944 6.774130 7.475984 8.218289 5.145076 3.289927 5.280871 6.120080 6.356733 4.808787 7.066364 7.169459 1.101795 2.199143 5.506972 4.634049 7.261544 5.743073 8.626358 8.434322 4.308927 6.764137 7.078279 7.686043 7.890879 7.099809 8.395304 9.309884 7.764940 8.021356 6.361278 6.775719 3.740563 5.430312 5.265505 7.918902 8.082337 1.810006 0.000000 7.628323 6.636232 3.447027 4.173860 7.005509 8.425405 9.104460 5.548776 8.317615 9.221010 8.971451 5.738611 4.200374 5.896272 6.263510 6.550042 5.915332 6.883696 7.014988 2.169540 1.105976 6.575475 6.323970 9.215973 7.780219 9.922870 9.548973 5.830801 8.247076 8.871854 9.057625 9.796227 8.670593 10.019994 9.981319 8.288697 8.759487 6.491926 6.978618 5.011465 6.384610 6.702573 7.520669 7.733546 2.555089 2.540101 0.000000 6.506253 5.287418 2.800248 2.904428 6.168823 7.512608 7.793196 4.294549 7.608510 8.179367 7.563178 4.294915 3.035605 4.676574 4.595669 5.277498 5.093884 5.213672 5.527292 2.181950 1.102814 5.644380 5.705024 8.389769 7.048579 8.707166 8.152164 4.841799 7.716163 8.239694 8.201381 8.879361 7.544101 8.865923 8.521570 6.773796 7.472278 4.780580 5.901275 4.408584 5.699750 5.895939 5.792263 6.289050 2.514570 3.111796 1.789009 0.000000 7.110065 5.889456 2.725400 4.043203 6.928283 7.692790 8.616534 4.599481 8.372295 8.235223 8.668995 4.491770 3.615915 4.341676 5.181718 4.925650 4.303606 5.680851 5.563349 2.184167 1.103656 6.656816 6.266421 8.605734 7.035674 9.502734 8.873613 4.783975 8.527493 8.809202 9.098267 8.745571 7.548821 9.069414 9.669271 7.930697 8.672649 5.671847 5.253335 3.478934 4.664286 5.201714 6.462277 6.276975 3.107673 2.554971 1.790787 1.793993 0.000000 0.3360244 0.1965534 0.1636330 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= 266 266 266 266 266 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 17391 NPrTT= 85602 LenC2= 15512 LenP2D= 47136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.11D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1177.81546417775 -1177.88373973861 -0.068275560860 -1178.22325690462 -0.339517166002 -1176.80282705923 1.420429845384 -1178.29797717569 -1.495150116456 -1178.44393738158 -0.145960205889 -1178.44609258016 -0.002155198586 -1178.44659639855 -0.000503818384 -1178.44666011270 -0.000063714151 -1178.44666618794 -0.000006075245 -1178.44657715300 0.000089034947 -1178.44658150984 -0.000004356846 -1178.44657968697 0.000001822875 -1178.44658179011 -0.000002103141 -1178.44658186139 -0.000000071283 -1178.44658186223 -0.000000000839 -1178.44658186229 -0.000000000060 -1178.44658186234 -0.000000000050 -1178.44658186 18 1.174593365358e+03 -6.738474800000e+03 2.396893939184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98665477e-01 9.42148504e-01 6.96979343e-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 45 46 47 48 49 14 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.051648142 -0.001758481 0.002735902 -0.015536406 -0.023989700 -0.014419679 0.004226529 -0.005688056 0.019438946 0.000307487 0.007072834 -0.035408740 0.005004373 0.004165365 -0.005186975 -0.002858293 0.004708677 0.002764220 -0.007738466 -0.004864286 0.002532033 -0.011840404 -0.006718216 0.014794521 0.010693021 -0.006752765 -0.000691950 -0.002041404 -0.003608703 0.004394693 -0.000835003 -0.001927037 -0.005970047 0.022478075 0.004359249 -0.003672764 -0.019302679 -0.015175993 0.016457235 -0.013110099 0.009748396 0.013407579 -0.000849748 -0.010021111 -0.016020119 -0.009996910 -0.003058348 -0.001188226 -0.004131578 0.007104054 0.005598677 -0.001796203 -0.007392067 -0.008410284 -0.012016097 -0.004575420 -0.002244235 0.007071471 0.032985754 -0.005826124 -0.007618042 0.002516218 -0.001147281 -0.004487630 0.000238106 -0.006329312 -0.012284518 0.009010987 0.000584533 0.007689849 0.003852790 -0.001951235 -0.002020947 0.009116794 0.002667202 0.006824635 0.003290625 0.004264908 -0.000329410 -0.006026759 0.006492652 -0.001729555 0.009017522 0.006210221 0.003381068 0.005013459 -0.003675340 0.002712893 0.001483671 0.006326664 0.006830665 -0.004372010 -0.001283637 0.000780827 -0.000300291 0.007848051 -0.006334562 -0.003101781 0.000387093 0.002272075 -0.006371899 -0.000524835 0.003183157 -0.006103239 -0.003838734 -0.005690676 -0.000905217 -0.001831292 0.001426437 0.004080996 -0.005750309 0.007356482 0.001019260 0.001855359 -0.003375220 0.003357739 0.004843877 0.006668974 0.005705403 0.001937744 -0.004896139 0.000048095 0.001711746 0.006555188 0.000727976 0.006309560 -0.000883684 -0.004197443 -0.005013098 -0.006510785 -0.002337412 -0.001372019 0.000482792 -0.005754009 -0.005787002 0.003671463 -0.000648788 0.006467814 0.000920699 0.006381151 -0.002672303 -0.002666998 -0.001979651 -0.005939194 -0.001304846 0.002623565 0.006123506 0.051648142 0.009074812 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1178.48147487296 -1178.48148541905 -0.000010546086 -1178.48148492749 0.000000491558 -1178.48148553027 -0.000000602779 -1178.48148554748 -0.000000017210 -1178.48148555333 -0.000000005847 -1178.48148555355 -0.000000000228 -1178.48148555352 0.000000000031 -1178.48148555 8 1.172852348908e+03 -6.618859152083e+03 2.338449481757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74958 1.22049 0.89751 1.08298 0.81996 0.28298 1.96764 1.97694 1.97588 0.01421 0.00898 0.00965 0.34444 0.47034 0.45710 0.04427 0.12227 0.12615 1.13225 0.85961 0.91509 0.97627 1.05676 1.13138 1.25916 0.36961 0.41183 0.50194 1.13242 0.85926 0.95066 0.90039 1.24301 0.97914 1.18809 0.46353 0.16114 0.39936 1.13253 0.85913 0.97624 0.85910 1.02682 1.29778 1.05149 0.36100 0.44122 0.22170 1.17420 0.81434 0.69636 0.79470 0.85629 0.92190 0.92308 0.08628 0.24581 0.24179 1.17422 0.81434 0.69752 0.78311 0.88830 0.87735 0.92833 0.20982 0.15741 0.24270 1.17421 0.81436 0.69928 0.78468 0.90808 0.93067 0.86237 0.22599 0.27111 0.11149 1.17436 0.81389 0.73091 0.69823 0.84540 0.79963 0.92696 0.04992 0.06460 0.12944 1.17426 0.81436 0.72074 0.69880 0.85534 0.92136 0.91735 0.13078 0.23374 0.22453 1.17426 0.81438 0.72219 0.69364 0.90661 0.88538 0.90370 0.20151 0.17056 0.19541 1.17426 0.81439 0.72250 0.69166 0.92891 0.91944 0.84764 0.23262 0.21440 0.12149 1.17438 0.81379 0.75108 0.44485 0.87348 0.82894 0.88545 -0.15941 0.12711 -0.03102 1.17470 0.81381 0.80844 0.27084 0.72219 0.84823 0.84929 0.16230 0.04620 0.05918 1.17441 0.81390 0.75433 0.42161 0.90909 0.80598 0.85692 -0.11103 0.10659 -0.00810 1.17439 0.81399 0.75444 0.54768 0.93120 0.80377 0.87666 0.09491 0.16723 0.17797 1.17440 0.81405 0.75299 0.53671 0.91010 0.81799 0.88262 0.13505 0.20058 0.18254 1.17418 0.81427 0.72109 0.74326 0.93203 0.91601 0.88684 0.26788 0.21278 0.18668 1.17440 0.81415 0.75341 0.52775 0.90508 0.81963 0.88371 -0.01318 0.22098 0.15675 1.17442 0.81415 0.75567 0.52921 0.92527 0.80841 0.86836 0.12755 0.18098 0.05164 1.17445 0.81419 0.75086 0.60618 0.94203 0.72281 0.90696 0.11288 0.08892 0.14680 1.17423 0.81440 0.72783 0.67574 0.87100 0.92922 0.91879 0.12877 0.21735 0.20307 0.50443 0.23235 0.50774 0.27288 0.50643 0.26059 0.50698 0.26946 0.50688 0.27242 0.50618 0.24892 0.51461 0.25143 0.51087 0.26372 0.51130 0.27588 0.51124 0.26767 0.51135 0.27255 0.51019 0.25445 0.51118 0.27019 0.51158 0.27338 0.50902 0.24764 0.51154 0.27615 0.51154 0.21737 0.51710 0.25536 0.50624 0.23099 0.51212 0.26286 0.50831 0.26445 0.51611 0.25894 0.51632 0.25952 0.51026 0.25426 0.51618 0.26308 0.50698 0.27690 0.50798 0.23854 0.50834 0.26347 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 45 46 47 48 49 Si O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.428638 -0.613893 -0.277000 -0.227013 -0.754742 -0.773091 -0.782251 -0.233334 -0.691253 -0.667641 -0.667298 0.291355 0.244820 0.276284 -0.342245 -0.407037 -0.855023 -0.242691 -0.235663 -0.266085 -0.660381 0.263219 0.219380 0.232983 0.223560 0.220702 0.244895 0.233956 0.225407 0.212819 0.221087 0.216097 0.235363 0.218622 0.215040 0.243340 0.212310 0.271085 0.227543 0.262766 0.225012 0.227242 0.224953 0.224158 0.235482 0.220743 0.216114 0.253480 0.228188 0.00000 2.01418285e-01 7.59865653e-01 7.08597628e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5120 1.9314 1.8011 2.6900 -125.5796 -125.0796 -136.6476 -2.6169 1.4118 2.1862 3.5227 4.0227 -7.5453 -2.6169 1.4118 2.1862 -132.9096 49.0721 -15.6509 -44.3644 -18.6317 -2.1216 -49.3942 -11.1492 -27.3047 -6.9970 -5566.1727 -2754.4653 -1675.8864 455.2769 31.7095 353.7429 99.5319 70.9535 167.3490 -1450.9249 -1213.2951 -776.2585 75.8532 58.4564 130.7595 0 -1178.4814856 8.921E-9 1.002E-5 2.6190062,2.9907754,-5.6097817,-1.9456064,1.049656,1.6254085 C01 [X(C17H28O3Si1)] 0.2014183 0.7598657 0.7085976 @ -0.000006869 0.000033581 -0.000015238 -0.000020283 -0.000018136 0.000021117 0.000019472 0.000027830 -0.000000386 -0.000004045 0.000009817 0.000021775 0.000004279 0.000009780 0.000005103 -0.000004831 -0.000006865 0.000026575 -0.000007812 -0.000003437 -0.000020950 0.000006096 -0.000018434 -0.000023855 -0.000004269 -0.000004582 0.000016985 0.000014889 0.000009918 0.000002420 0.000016469 0.000002864 0.000019406 0.000014520 0.000019017 0.000002095 -0.000019108 -0.000018015 -0.000022371 0.000006064 -0.000018027 -0.000012966 -0.000004696 0.000006806 0.000013216 0.000011468 -0.000007692 -0.000003696 0.000010039 -0.000004737 -0.000007865 0.000008014 -0.000000429 0.000002299 0.000011258 0.000001210 0.000000420 -0.000007149 -0.000025790 0.000000757 -0.000001485 -0.000014129 -0.000008114 -0.000000812 0.000005343 0.000013715 -0.000001272 -0.000010009 -0.000016929 0.000000227 0.000007872 -0.000005690 -0.000005320 -0.000005213 -0.000006785 0.000001309 -0.000000485 0.000014288 0.000003826 0.000013026 -0.000002575 -0.000010203 0.000000002 0.000000459 0.000001615 -0.000001259 0.000005514 -0.000003173 0.000007880 -0.000001465 -0.000000521 0.000006901 0.000004773 -0.000001946 0.000001967 -0.000003399 0.000001126 0.000000148 0.000002783 -0.000005151 0.000005948 0.000003556 0.000004547 0.000006161 0.000003520 0.000008109 -0.000002777 0.000003800 -0.000001893 -0.000002206 0.000003318 0.000000944 -0.000003717 -0.000003723 -0.000000100 -0.000004970 -0.000008803 -0.000008765 -0.000001526 0.000002081 -0.000000563 0.000005252 -0.000007293 -0.000013362 -0.000003187 -0.000004993 0.000002832 -0.000001246 0.000000774 0.000005969 -0.000005561 -0.000003513 -0.000007061 0.000001926 0.000003522 -0.000010004 -0.000002685 -0.000003366 -0.000001125 -0.000002384 -0.000000213 -0.000003375 0.000003922 -0.000003358 0.000002121 0.000000326 -0.000006726 280.26559999999984 AuxInfo=1/0/N:21,9,10,11,17,20,5,6,7,19,18,16,15,14,12,8,13,4,3,2,1/E:(2,3,4)(7,8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:49SiOOO1CCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s5;s6;s7;s8;s3s4s8;s12;s12;s14;s14;s15;s16s18;s3;s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000043989 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C17H28O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.26559999999984 0 1 AuxInfo=1/0/N:21,9,10,11,17,20,5,6,7,19,18,16,15,14,12,8,13,4,3,2,1/E:(2,3,4)(7,8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:49SiOOO1CCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s5;s6;s7;s8;s3s4s8;s12;s12;s14;s14;s15;s16s18;s3;s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12662.inp" -scrdir="/scratch/" chk=000043989-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043989 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 28 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000202 0.000063 0.088069 0.024718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.280288e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1929.0757612180 274 628 274 84 84 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 49 49 49 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 0 0 0 0 0 280.26559999999984 AuxInfo=1/0/N:21,9,10,11,17,20,5,6,7,19,18,16,15,14,12,8,13,4,3,2,1/E:(2,3,4)(7,8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:49SiOOO1CCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s5;s6;s7;s8;s3s4s8;s12;s12;s14;s14;s15;s16s18;s3;s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.767486 0.000000 4.530841 3.620690 0.000000 3.784476 2.873536 2.337597 0.000000 1.918127 3.035220 4.372512 3.418025 0.000000 1.921721 2.979490 5.046991 5.136761 3.160166 0.000000 1.907503 2.855356 6.211023 4.999309 3.179372 3.190434 0.000000 2.865269 1.442412 2.413526 2.505287 3.698994 3.548638 4.271190 0.000000 2.901942 4.399282 5.816881 4.895213 1.552529 3.731629 3.592269 5.188521 0.000000 2.916063 3.406624 5.790405 6.000543 4.552707 1.550981 3.631271 3.934763 5.169983 0.000000 2.898355 3.351624 6.513757 4.802983 3.582079 4.571882 1.551179 4.738856 4.036053 5.078905 0.000000 4.121787 2.426185 3.158371 3.309962 5.146209 4.735859 5.146919 1.533787 6.633968 4.692867 5.460152 0.000000 3.540166 2.458544 1.400787 1.247633 3.549133 4.494066 5.028720 1.552025 5.088349 5.235189 5.187157 2.503327 0.000000 5.245336 3.685233 3.547034 4.411580 6.280489 5.447206 6.369555 2.588014 7.750582 5.194595 6.821997 1.425563 3.430461 0.000000 4.547745 2.797446 4.176191 3.578631 5.603060 5.525973 5.101547 2.525428 7.053076 5.424822 5.074521 1.415901 3.236149 2.465000 0.000000 6.442436 4.795429 4.760631 5.439695 7.555231 6.705258 7.334528 3.867858 9.033309 6.269512 7.660292 2.439543 4.621157 1.419129 2.809189 0.000000 5.538409 4.299673 3.395861 4.956016 6.438603 5.294015 6.944653 3.048097 7.831222 5.094945 7.623046 2.580137 3.775284 1.520625 3.873594 2.542177 0.000000 5.898395 4.168011 5.248214 4.801422 7.009287 6.773138 6.280405 3.837664 8.448282 6.466243 6.175721 2.456464 4.487689 2.856525 1.410410 2.443849 4.376767 0.000000 6.728014 5.000145 5.491699 5.611274 7.877099 7.289258 7.308719 4.363413 9.348627 6.840022 7.396466 2.830806 5.060052 2.471619 2.440063 1.412439 3.853668 1.413587 0.000000 5.675949 4.889652 1.499138 2.781709 5.085242 6.322541 7.313863 3.813932 6.417797 7.206359 7.424604 4.444147 2.465871 4.781079 5.258368 5.820903 4.626726 6.219525 6.465386 0.000000 6.723233 5.631018 2.492550 3.365204 6.301083 7.497543 8.200731 4.490959 7.701121 8.211160 8.139351 4.638614 3.221501 4.815113 5.221863 5.531256 4.894482 5.891314 6.030101 1.530738 0.000000 2.495793 3.129655 4.338176 2.844059 1.106799 4.082759 3.422330 3.787716 2.201061 5.347547 3.331848 5.099519 3.352972 6.341201 5.341967 7.525617 6.692840 6.715157 7.695667 4.868684 5.923653 0.000000 2.512516 3.322642 3.680129 3.251264 1.109042 3.277960 4.118814 3.548688 2.189973 4.727743 4.607916 5.064012 3.181013 6.034870 5.748110 7.379469 5.978155 7.150618 7.867578 4.310767 5.660145 1.768214 0.000000 2.506132 3.922144 5.910635 5.914961 3.350656 1.109358 3.433295 4.587267 3.432510 2.193986 4.859624 5.825945 5.386289 6.552958 6.566372 7.813332 6.342946 7.827308 8.383937 7.080325 8.345449 4.380124 3.542304 0.000000 2.507766 3.243895 4.400451 4.936897 3.288392 1.110105 4.122894 3.361289 3.996796 2.193160 5.371809 4.623932 4.139016 5.160778 5.636204 6.503917 4.746074 6.887842 7.262281 5.640202 6.886255 4.227127 3.021748 1.767980 0.000000 2.499586 3.823656 6.993039 5.858402 3.451584 3.363814 1.109075 5.182997 3.372594 3.882765 2.197468 6.159630 5.891733 7.330842 6.193968 8.340574 7.779373 7.374146 8.371358 8.058450 9.054856 3.856851 4.421560 3.238282 4.363605 0.000000 2.480982 2.990751 6.558713 5.517099 4.105028 3.348609 1.107698 4.367799 4.615675 3.285326 2.188600 4.980431 5.394759 6.102622 4.867535 6.941681 6.745026 5.902578 6.867920 7.785078 8.578943 4.375515 4.932828 3.716702 4.342729 1.774593 0.000000 3.038188 2.122186 2.441559 3.289704 3.881916 3.086682 4.662084 1.108791 5.260473 3.452843 5.409214 2.177725 2.154722 2.699541 3.425008 4.100685 2.584610 4.615221 4.883929 3.930125 4.795321 4.242061 3.527882 4.133919 2.635396 5.431096 4.727574 0.000000 3.888478 5.226330 6.109103 5.173087 2.206703 4.711527 4.611297 5.869662 1.105854 6.198044 4.839393 7.333087 5.500677 8.437622 7.757606 9.733690 8.474664 9.155299 10.060009 6.462562 7.763046 2.546506 2.533281 4.399963 4.815959 4.399297 5.664917 5.954088 0.000000 3.124651 4.769264 6.159524 5.601110 2.217192 3.338738 3.907836 5.496834 1.106809 4.784619 4.688516 6.968338 5.576571 7.963588 7.532058 9.287826 7.876790 8.924161 9.720951 6.859425 8.226800 3.130232 2.566702 2.771220 3.574427 3.513842 4.803630 5.355983 1.781803 0.000000 3.112766 4.640240 6.581481 5.375631 2.211522 4.140453 3.158234 5.660716 1.106381 5.407246 3.428618 7.000811 5.681260 8.207228 7.230436 9.412940 8.443582 8.582979 9.588618 7.229218 8.415702 2.573541 3.118941 3.791609 4.649308 2.759493 4.226407 5.860566 1.781990 1.785752 0.000000 3.901685 4.408247 6.352922 6.864022 5.364201 2.209884 4.669006 4.726687 5.864707 1.106075 6.151001 5.432257 5.998103 5.700866 6.289515 6.752258 5.347855 7.257485 7.464062 7.758455 8.802283 6.244344 5.401483 2.562289 2.519971 4.787055 4.317707 4.049122 6.847109 5.311671 6.178011 0.000000 3.094089 2.961005 5.292028 5.587593 4.820190 2.206800 3.884633 3.285214 5.709447 1.105775 5.153900 3.773345 4.735995 4.182467 4.527138 5.192625 4.197317 5.480455 5.769937 6.767520 7.617224 5.460471 4.937493 3.119276 2.587744 4.404314 3.414613 2.857179 6.710685 5.486238 5.970773 1.788708 0.000000 3.157340 3.773642 6.635948 6.532389 4.903957 2.208796 3.238668 4.591434 5.355185 1.105711 4.717030 5.245406 5.911544 5.864477 5.731562 6.817438 5.967018 6.710907 7.204056 8.040815 9.001430 5.635890 5.297991 2.546151 3.119006 3.365233 2.688582 4.314162 6.440144 5.004310 5.367604 1.783918 1.779089 0.000000 3.882913 4.318636 7.582142 5.831527 4.618742 5.391850 2.206724 5.721741 4.872455 5.722476 1.105975 6.299519 6.238835 7.638409 5.765995 8.363788 8.513497 6.719083 7.976016 8.496558 9.151952 4.374098 5.671964 5.590623 6.283151 2.552741 2.526698 6.396086 5.652696 5.472929 4.097547 6.767314 5.827522 5.174907 0.000000 3.080917 2.912334 5.989622 4.178911 3.836926 4.847006 2.200138 4.192923 4.636522 5.257398 1.104547 4.702689 4.607182 6.095181 4.140154 6.833542 7.044650 5.190420 6.466056 6.888784 7.435950 3.409293 4.729155 5.351205 5.528284 3.116612 2.556784 5.025847 5.385618 5.347393 4.215496 6.361577 5.098870 5.012916 1.788464 0.000000 3.134831 3.800949 6.509608 4.662301 3.172105 4.893088 2.212254 5.078766 3.432340 5.679229 1.106297 5.973527 5.225436 7.361938 5.668188 8.283615 8.082366 6.840353 8.071441 7.242907 8.023657 2.755317 4.239490 5.061924 5.585757 2.564111 3.118480 5.736767 4.062385 4.256949 2.760991 6.718636 5.839167 5.426698 1.784934 1.783212 0.000000 4.070789 2.453387 4.423139 3.239033 5.039374 5.367004 4.384084 2.676153 6.423976 5.427812 4.126388 2.160326 3.226258 3.443140 1.094125 3.902882 4.738434 2.185919 3.440135 5.424931 5.502973 4.655368 5.356911 6.320962 5.616882 5.491560 4.261945 3.716462 7.117074 7.005968 6.486035 6.404953 4.681968 5.605096 4.801767 3.130065 4.692267 0.000000 7.342733 5.762229 5.387726 6.361102 8.450613 7.407017 8.300687 4.754577 9.916517 6.886116 8.706766 3.432462 5.469766 2.171898 3.906116 1.096940 2.724220 3.436255 2.174689 6.376553 6.020291 8.480213 8.193246 8.504003 7.120114 9.273943 7.874178 4.805666 10.609044 10.103832 10.347776 7.224959 5.809146 7.486110 9.409835 7.906496 9.335272 4.999753 0.000000 5.511240 4.380470 2.555890 4.474866 6.085667 5.351039 7.099666 2.990491 7.484998 5.460794 7.720102 2.899779 3.282393 2.183696 4.239915 3.296017 1.104861 4.904334 4.523668 3.665354 4.036680 6.311867 5.476272 6.349027 4.649601 7.905606 7.070518 2.481517 8.008448 7.561898 8.198770 5.732075 4.698471 6.404383 8.689566 7.163522 8.033859 4.986998 3.520458 0.000000 6.614751 5.367618 4.285516 5.949177 7.532770 6.259441 7.977400 4.135386 8.912127 5.925552 8.664285 3.484406 4.794959 2.171424 4.636370 2.620937 1.103325 4.860856 4.032468 5.353484 5.436070 7.788852 7.041742 7.286742 5.688657 8.808156 7.709574 3.676640 9.546840 8.922044 9.535058 6.048899 5.009077 6.786476 9.523159 8.059324 9.157071 5.596942 2.334895 1.790499 0.000000 5.084078 4.100834 3.797664 5.278112 6.137878 4.515312 6.490204 3.062077 7.416572 4.186311 7.366511 2.928645 4.061570 2.186078 4.254653 3.266662 1.108167 4.897433 4.499009 5.154890 5.679133 6.558717 5.710485 5.528151 3.973553 7.227943 6.244191 2.317528 8.135112 7.329197 8.020116 4.317991 3.345206 5.106443 8.237236 6.924444 7.864475 5.004303 3.471945 1.780213 1.781864 0.000000 6.469762 4.808275 6.131676 5.360388 7.557422 7.507682 6.578444 4.702466 8.942138 7.195861 6.259630 3.447878 5.259028 3.952222 2.177215 3.439906 5.472454 1.095706 2.182604 7.005012 6.592346 7.158115 7.813439 8.518190 7.726902 7.673079 6.179710 5.565990 9.639124 9.492783 8.962942 8.042923 6.256002 7.307034 6.659053 5.224984 6.943312 2.524474 4.344999 5.981530 5.934932 5.972773 0.000000 7.781065 6.060471 6.500843 6.615971 8.953048 8.325754 8.258552 5.459460 10.418378 7.788549 8.290638 3.926844 6.115834 3.459140 3.436872 2.177630 4.719529 2.182861 1.096073 7.391163 6.812094 8.742957 8.958546 9.416089 8.316407 9.321294 7.757728 5.961286 11.131896 10.798813 10.626822 8.374074 6.704898 8.102019 8.791380 7.336293 8.997307 4.354082 2.501597 5.420444 4.699945 5.385522 2.520784 0.000000 5.463549 4.892154 2.122969 2.454673 4.553992 6.325152 7.017862 4.087510 5.792111 7.375091 6.997073 4.916747 2.588061 5.507448 5.570882 6.579377 5.486646 6.634847 7.083015 1.104328 2.190263 4.203122 3.828942 6.978661 5.733244 7.703385 7.623273 4.330218 5.707196 6.346166 6.582327 8.003913 7.050081 8.132760 8.065498 6.528708 6.667469 5.519772 7.240154 4.584699 6.304408 5.913195 7.319910 8.033788 0.000000 6.204641 5.583021 2.057787 3.766118 5.557149 6.568978 7.960691 4.454944 6.774130 7.475985 8.218289 5.145076 3.289927 5.280872 6.120081 6.356734 4.808787 7.066365 7.169461 1.101795 2.199143 5.506972 4.634049 7.261545 5.743073 8.626359 8.434322 4.308927 6.764137 7.078279 7.686042 7.890880 7.099810 8.395304 9.309884 7.764941 8.021356 6.361278 6.775720 3.740564 5.430313 5.265505 7.918902 8.082337 1.810005 0.000000 7.628323 6.636231 3.447027 4.173860 7.005509 8.425405 9.104460 5.548777 8.317614 9.221011 8.971451 5.738611 4.200373 5.896273 6.263511 6.550043 5.915332 6.883697 7.014989 2.169540 1.105976 6.575474 6.323970 9.215973 7.780219 9.922870 9.548973 5.830801 8.247076 8.871854 9.057625 9.796227 8.670594 10.019994 9.981319 8.288697 8.759486 6.491926 6.978619 5.011465 6.384610 6.702573 7.520669 7.733546 2.555088 2.540101 0.000000 6.506254 5.287419 2.800248 2.904428 6.168824 7.512608 7.793197 4.294549 7.608509 8.179368 7.563179 4.294915 3.035605 4.676575 4.595670 5.277498 5.093884 5.213673 5.527293 2.181951 1.102813 5.644380 5.705024 8.389770 7.048580 8.707167 8.152164 4.841798 7.716164 8.239694 8.201381 8.879361 7.544101 8.865923 8.521570 6.773797 7.472278 4.780581 5.901275 4.408584 5.699750 5.895940 5.792263 6.289050 2.514571 3.111796 1.789008 0.000000 7.110064 5.889455 2.725399 4.043202 6.928282 7.692790 8.616534 4.599481 8.372294 8.235223 8.668994 4.491769 3.615914 4.341676 5.181718 4.925649 4.303605 5.680851 5.563349 2.184166 1.103656 6.656815 6.266420 8.605734 7.035673 9.502733 8.873612 4.783973 8.527493 8.809201 9.098267 8.745570 7.548821 9.069413 9.669271 7.930697 8.672648 5.671846 5.253335 3.478934 4.664285 5.201713 6.462277 6.276974 3.107673 2.554972 1.790787 1.793993 0.000000 C17H28O3Si 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 0 0 0 0 0 280.26559999999984 AuxInfo=1/0/N:21,9,10,11,17,20,5,6,7,19,18,16,15,14,12,8,13,4,3,2,1/E:(2,3,4)(7,8,9)/CRV:10.3,11.3,12.3,13.3,14.3,15.3,17.3,18.1/rA:49SiOOO1CCCCCCCC3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s5;s6;s7;s8;s3s4s8;s12;s12;s14;s14;s15;s16s18;s3;s20;s5;s5;s6;s6;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s15;s16;s17;s17;s17;s18;s19;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3360243 0.1965534 0.1636329 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= 17391 NPrTT= 85602 LenC2= 15512 LenP2D= 47136. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.11D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 268 268 268 268 268 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1177.88720579307 -1177.91118283636 -0.023977043288 -1178.23781192177 -0.326629085417 -1176.95714917352 1.280662748251 -1178.36001498382 -1.402865810298 -1178.47657081689 -0.116555833072 -1178.48083269870 -0.004261881807 -1178.48118921694 -0.000356518237 -1178.48128146468 -0.000092247742 -1178.48128978104 -0.000008316358 -1178.48142359204 -0.000133811002 -1178.48142738491 -0.000003792869 -1178.48142565499 0.000001729915 -1178.48142777023 -0.000002115237 -1178.48142786603 -0.000000095805 -1178.48142786806 -0.000000002030 -1178.48142786820 -0.000000000132 -1178.48142786825 -0.000000000060 -1178.48142786832 -0.000000000062 -1178.48142787 19 1.172852644477e+03 -6.618859094513e+03 2.338449260949e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247624 IEndB= 247624 NGot= 402653184 MDV= 402497551 LenX= 402497551 LenY= 402422034 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 2.82D+02 5.20D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 9.95D+01 2.55D+00. 147 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.67D-01 3.73D-02. 147 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 5.08D-05 3.77D-04. 74 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 4.52D-09 5.13D-06. 3 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 5.39D-13 5.93D-08. 1 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.59D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 666 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.316 20.091 204.293 -8.690 12.814 203.495 364.512 44.156 318.986 -33.285 33.934 387.303 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8269S 2017-05-11T16:14:43.000+02:00 -65.45603 -18.80568 -18.76104 -18.74206 -10.02417 -9.96776 -9.95760 -9.91198 -9.90805 -9.89861 -9.89628 -9.89569 -9.89385 -9.89238 -9.88772 -9.88685 -9.88419 -9.88179 -9.87775 -9.87641 -9.87591 -5.07523 -3.48836 -3.48429 -3.48426 -1.00562 -0.93076 -0.90189 -0.77316 -0.71131 -0.69388 -0.68742 -0.67926 -0.67147 -0.66612 -0.63488 -0.61090 -0.58078 -0.56090 -0.54331 -0.54106 -0.53228 -0.52038 -0.49383 -0.46034 -0.45318 -0.44873 -0.42162 -0.40671 -0.40557 -0.39612 -0.39391 -0.38985 -0.38869 -0.38186 -0.37424 -0.37105 -0.36533 -0.36483 -0.35705 -0.35524 -0.35090 -0.34079 -0.33673 -0.33084 -0.32654 -0.32156 -0.31744 -0.31025 -0.30618 -0.30426 -0.29826 -0.29548 -0.29345 -0.29277 -0.28949 -0.25782 -0.25655 -0.25335 -0.23615 -0.22740 -0.21232 -0.21151 -0.20506 -0.05511 -0.02636 -0.02134 0.03305 0.04650 0.05219 0.05785 0.07023 0.08426 0.09347 0.09847 0.10329 0.11014 0.11057 0.12392 0.12671 0.12980 0.13329 0.13831 0.14331 0.14496 0.14826 0.14941 0.15000 0.15187 0.15566 0.15829 0.16185 0.16442 0.17163 0.17308 0.17607 0.17892 0.18238 0.18441 0.18579 0.19270 0.19706 0.19894 0.20081 0.20473 0.21613 0.22272 0.22632 0.22984 0.23244 0.23384 0.24765 0.25422 0.25749 0.25974 0.26507 0.26873 0.27407 0.28084 0.28528 0.28851 0.28997 0.30057 0.30398 0.30637 0.31448 0.31739 0.32425 0.32775 0.33506 0.33847 0.35035 0.35524 0.36219 0.37191 0.37487 0.37973 0.38118 0.39026 0.39925 0.39990 0.40620 0.41346 0.41482 0.41949 0.42457 0.43271 0.43742 0.44317 0.44690 0.47317 0.48491 0.49965 0.50775 0.51837 0.52988 0.53206 0.53875 0.55221 0.56228 0.56877 0.58377 0.60104 0.60554 0.61688 0.62456 0.63503 0.64289 0.65205 0.69700 0.72621 0.73983 0.75279 0.78033 0.79955 0.81985 0.84301 0.86143 0.86707 0.87761 0.89398 0.89440 0.89833 0.91592 0.92861 0.92986 0.93887 0.94828 0.96090 0.97538 0.98042 1.00582 1.01661 1.02434 1.02904 1.04472 1.05136 1.06136 1.07781 1.08191 1.09118 1.09893 1.10889 1.11331 1.12591 1.12730 1.14034 1.14582 1.15568 1.16032 1.17023 1.17365 1.18060 1.19534 1.20673 1.22304 1.24859 1.25621 1.27215 1.29637 1.31129 1.31827 1.33714 1.35409 1.47335 1.50166 1.70294 1.77816 1.79754 5.05723 5.09085 5.14615 5.67080 22.31100 22.47260 22.49095 22.55273 22.56884 22.57092 22.58064 22.58912 22.61241 22.64463 22.65165 22.65455 22.65877 22.67178 22.68885 22.71505 22.80397 41.51612 41.57227 41.58728 143.03491 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 45 46 47 48 49 Si O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.428982 -0.613934 -0.277060 -0.227044 -0.754744 -0.773202 -0.782309 -0.233020 -0.691232 -0.667668 -0.667356 0.291043 0.244834 0.276328 -0.342201 -0.406910 -0.855033 -0.242670 -0.235646 -0.265924 -0.660363 0.263189 0.219336 0.232972 0.223521 0.220708 0.244893 0.233805 0.225407 0.212805 0.221078 0.216103 0.235351 0.218624 0.215047 0.243348 0.212317 0.271151 0.227508 0.262767 0.225012 0.227246 0.224939 0.224141 0.235452 0.220682 0.216106 0.253440 0.228179 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Si O O O C C C C C C C C C C C C C C C C C 1.428982 -0.613934 -0.277060 -0.227044 -0.272219 -0.316709 -0.316707 0.000785 -0.031942 0.002410 0.003357 0.291043 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