Gaussian 09 GINC-KIMIK2032 CBGUSER 000169649 EM64L-G09RevD.01 7-Sep-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 308.27899999999977 0 1 AuxInfo=1/0/N:23,15,16,17,22,21,20,7,19,18,9,10,11,8,12,14,13,5,6,2,3,4,1/E:(2,3,4)(20,21,22)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3/rA:53SiOOONNCCCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s5s7;s5;s6s10;s6;s12;s13;s2;s3;s4;s13;s14;s18;s19s20;s14;s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s6;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29969.inp" -scrdir="/scratch/" chk=000169649.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000169649 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 28 16 16 16 14 14 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 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R50 R51 R52 R53 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 2 3 4 8 15 16 17 9 10 32 11 12 35 8 9 24 25 26 27 28 29 11 30 31 33 34 13 36 37 14 18 19 22 38 39 40 41 42 43 44 45 46 20 47 21 48 21 49 50 23 51 52 53 1.6776 1.677 1.678 1.8788 1.4203 1.4202 1.4207 1.4582 1.456 1.0198 1.4589 1.4558 1.02 1.5334 1.5288 1.0981 1.0982 1.0965 1.0966 1.097 1.0966 1.5258 1.0973 1.0975 1.0975 1.0973 1.5057 1.0989 1.0968 1.395 1.3949 1.3948 1.457 1.0944 1.0953 1.0955 1.0944 1.0955 1.0953 1.0943 1.0955 1.0956 1.3948 1.087 1.3949 1.0876 1.3948 1.0861 1.0861 1.3475 1.0875 1.0847 1.0847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 A91 A92 A93 2 2 2 3 3 4 1 1 1 9 9 10 11 11 12 8 8 8 9 9 24 1 1 1 7 7 26 5 5 5 7 7 28 5 5 5 11 11 30 6 6 6 10 10 33 6 6 6 13 13 36 12 12 14 13 13 19 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 13 13 20 14 14 21 18 18 21 19 19 20 14 14 23 22 22 52 1 1 1 1 1 1 2 3 4 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 8 4 8 8 15 16 17 10 32 32 12 35 35 9 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 10 33 34 33 34 34 13 36 37 36 37 37 14 18 18 19 22 22 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 21 48 48 21 49 49 20 50 50 23 51 51 52 53 53 108.9362 108.6676 109.9989 109.3131 110.5869 109.3059 119.5084 119.5815 119.3686 110.8994 109.6805 109.8635 110.8731 109.3437 109.7849 111.1195 109.7681 109.8995 109.7358 109.4386 106.7807 115.3952 108.3713 107.9628 109.2061 109.1763 106.3489 110.3334 110.2452 109.9151 109.3043 109.0972 107.8984 110.1658 109.9449 110.0534 109.3727 109.4601 107.8036 110.1715 109.9461 109.9329 109.7158 109.2107 107.8244 111.8712 109.9002 110.9676 108.5766 110.2382 105.0379 121.4727 118.5369 119.9904 119.9991 121.3028 118.6981 108.0247 111.1315 111.4801 107.8816 107.9213 110.2522 108.0548 111.4341 111.1184 107.9527 107.9078 110.2289 108.0602 111.2531 111.2686 107.9628 107.9694 110.1872 120.0068 120.8587 119.1344 120.0034 121.2033 118.7929 119.998 120.0118 119.9902 120.0023 120.0118 119.9858 126.2551 115.6402 118.0914 120.258 121.6655 118.0762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 8 2 4 8 2 3 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 10 10 10 32 32 32 9 9 9 32 32 32 12 12 12 35 35 35 11 11 11 35 35 35 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 5 5 5 30 30 30 31 31 31 6 6 36 36 37 37 12 12 18 18 12 12 14 14 13 13 22 22 13 13 19 19 13 13 47 47 14 14 48 48 18 18 49 49 14 14 51 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 15 15 15 16 16 16 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 15 15 15 16 16 16 17 17 17 7 26 27 7 26 27 7 26 27 38 39 40 41 42 43 44 45 46 7 28 29 7 28 29 11 30 31 11 30 31 10 33 34 10 33 34 13 36 37 13 36 37 1 26 27 1 26 27 1 26 27 5 28 29 5 28 29 5 28 29 6 33 34 6 33 34 6 33 34 14 18 14 18 14 18 19 22 19 22 20 47 20 47 21 48 21 48 23 51 23 51 21 49 21 49 20 50 20 50 19 50 19 50 52 53 52 53 178.6415 59.6303 -59.995 -178.9949 -60.3876 60.0008 59.9434 -58.831 -179.9999 -60.7646 62.0122 176.8132 59.6066 -177.6166 -62.8155 179.9993 -57.2238 57.5772 -177.0965 64.743 -58.6856 177.3403 58.8992 -64.4566 -179.9551 61.6934 -61.5865 -179.5551 59.6181 -59.1995 58.9214 -61.9054 179.277 -178.4597 60.9303 -57.6714 -57.0437 -177.6537 63.7446 178.8751 -60.0839 58.4704 -59.9399 61.1012 179.6554 -179.6829 59.6272 -56.1089 59.3924 -61.2975 -177.0336 -178.0325 59.6356 -56.2603 60.4011 -61.9308 -177.8267 -56.7516 -179.0836 65.0205 179.642 -58.9705 58.7966 -58.7727 62.6147 -179.6181 58.0914 179.4789 -62.754 179.2473 58.0686 -59.9142 -59.7996 179.0217 61.0389 58.1038 -63.0749 178.9423 89.9952 -89.9966 -148.5483 31.4599 -33.9887 146.0195 -179.9972 0.0003 -0.0055 179.992 -179.9957 0.142 0.0124 -179.8499 -0.0007 179.7536 -179.9982 -0.244 118.9197 -59.7231 -61.0828 120.2744 -0.013 -179.9541 179.8516 -0.0895 0.0 179.9281 -179.7601 0.1679 0.0068 -179.9212 179.948 0.0199 -179.3102 0.4694 -0.6972 179.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 318 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 53 53 53 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= 20503 NPrTT= 101148 LenC2= 14283 LenP2D= 42722. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 6.65D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00112 0.00318 0.00360 0.00398 0.00437 0.00482 0.00508 0.00795 0.00944 0.00958 0.01264 0.01414 0.01601 0.01629 0.01986 0.02078 0.02144 0.02157 0.02157 0.02158 0.02159 0.02193 0.02211 0.02269 0.02416 0.02449 0.02798 0.03011 0.03316 0.03557 0.03692 0.04363 0.04385 0.04497 0.04811 0.04984 0.05496 0.05581 0.05623 0.05638 0.06566 0.07021 0.07704 0.08330 0.08639 0.09106 0.09139 0.09182 0.09921 0.09991 0.10043 0.10080 0.10533 0.10542 0.10547 0.11782 0.11999 0.12210 0.12295 0.12433 0.12657 0.12705 0.12752 0.13579 0.14802 0.15813 0.15902 0.15982 0.15992 0.15997 0.16000 0.16000 0.16001 0.16002 0.16014 0.16070 0.16089 0.16122 0.16161 0.16453 0.17138 0.18272 0.20610 0.20800 0.21426 0.21858 0.21905 0.21943 0.22005 0.22329 0.22393 0.22691 0.22754 0.23273 0.23843 0.24494 0.24728 0.25076 0.25207 0.29312 0.29593 0.29848 0.29970 0.32846 0.33792 0.33895 0.33906 0.33928 0.33969 0.33978 0.33983 0.34018 0.34066 0.34079 0.34094 0.34170 0.34180 0.34188 0.34201 0.34210 0.34270 0.34287 0.34314 0.34333 0.34446 0.35112 0.35174 0.35231 0.35266 0.35293 0.35458 0.35647 0.36452 0.36859 0.37424 0.37878 0.37999 0.38410 0.38594 0.40285 0.42153 0.42293 0.42470 0.42660 0.43847 0.44352 0.44501 0.46409 0.46513 0.47711 0.49339 0.56421 RFO step: Lambda=-2.40154538D-08. 1 2 3 0.00668753 0.00002441 0.00000000 0.00001269 0.00000004 0.00000004 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 R50 R51 R52 R53 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 A90 A91 A92 A93 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 3.25427 3.24985 3.26128 3.57612 2.75550 2.75555 2.76412 2.79237 2.78935 1.94703 2.79129 2.80646 1.94602 2.92921 2.91369 2.09774 2.09105 2.09455 2.09353 2.11907 2.09528 2.90932 2.08990 2.12124 2.12086 2.08989 2.88078 2.11238 2.09553 2.70886 2.67562 2.68980 2.80325 2.08279 2.09693 2.09488 2.08256 2.09456 2.09709 2.08296 2.09221 2.09323 2.66964 2.07348 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0.00038 0.00035 -0.00230 -0.00181 -0.00180 -0.00234 -0.00185 -0.00185 -0.00251 -0.00202 -0.00201 -0.00151 -0.00152 -0.00153 -0.00149 -0.00150 -0.00151 -0.00143 -0.00143 -0.00145 -0.00018 -0.00021 -0.00023 -0.00023 -0.00026 -0.00028 -0.00024 -0.00028 -0.00030 0.00013 0.00022 0.00015 0.00023 0.00015 0.00023 -0.00006 -0.00012 -0.00014 -0.00020 -0.00003 -0.00009 0.00005 -0.00001 0.00013 0.00015 0.00020 0.00021 0.00055 0.00028 0.00048 0.00021 0.00005 0.00004 0.00011 0.00010 -0.00003 -0.00002 -0.00005 -0.00004 -0.00006 -0.00007 -0.00005 -0.00005 -0.00020 0.00001 0.00008 0.00029 3.25423 3.24969 3.26129 3.57612 2.75548 2.75545 2.76402 2.79237 2.78933 1.94702 2.79130 2.80644 1.94602 2.92922 2.91367 2.09770 2.09106 2.09456 2.09351 2.11907 2.09529 2.90934 2.08990 2.12122 2.12085 2.08989 2.88078 2.11238 2.09552 2.70886 2.67563 2.68979 2.80324 2.08280 2.09690 2.09491 2.08256 2.09453 2.09710 2.08296 2.09222 2.09327 2.66962 2.07348 2.66338 2.07059 2.67221 2.07036 2.07100 2.57406 2.07491 2.07005 2.07311 1.76935 1.93887 1.97848 1.95377 1.97987 1.84671 2.17531 2.18422 2.18713 2.01289 1.94462 1.94791 1.99705 1.95742 1.94104 1.95987 1.91502 1.93167 1.91061 1.89093 1.85247 1.97837 1.88954 1.88976 1.92598 1.92438 1.85092 1.93497 1.97328 1.88310 1.90376 1.90835 1.85795 1.92794 1.89574 1.97452 1.89853 1.90607 1.85850 1.93240 1.96667 1.89912 1.90699 1.89778 1.85835 1.95341 1.95738 1.87385 1.89577 1.92488 1.85613 2.12558 2.07438 2.08304 2.06801 2.09771 2.11746 1.86220 1.95074 1.95242 1.89860 1.90392 1.89476 1.86189 1.94857 1.95360 1.90315 1.89728 1.89802 1.86524 1.94120 1.94504 1.90919 1.90869 1.89406 2.12050 2.07431 2.08836 2.12125 2.07758 2.08411 2.08251 2.09873 2.10194 2.09102 2.09466 2.09745 2.19800 2.00376 2.08135 2.11019 2.14229 2.03056 2.99536 0.91691 -1.15979 3.00437 -1.21107 0.87730 1.02703 -0.93712 -3.10200 -1.09076 1.05210 3.05147 0.91504 3.05790 -1.22592 3.06347 -1.07686 0.92251 -3.07882 1.13094 -0.99798 -3.07897 1.12668 -1.00575 -3.11940 1.08101 -1.03505 -3.11295 1.02610 -1.02374 0.92648 -1.21766 3.01569 3.02344 0.94256 -1.11697 -1.01761 -3.09849 1.12516 3.08201 -1.05954 0.99727 -0.96933 1.17231 -3.05407 3.06266 0.92687 -1.10587 0.82251 -1.31328 2.93716 3.10348 0.98091 -1.05803 0.97448 -1.14809 3.09616 -1.06410 3.09652 1.05758 3.09096 -1.00835 1.01692 -1.06072 1.12315 -3.13476 0.95214 3.13602 -1.12190 3.08803 0.91207 -1.10961 -1.11596 2.99126 0.96959 0.90579 -1.27017 2.99134 1.19217 -1.97059 -2.92045 0.19997 -0.89271 2.22771 3.12938 -0.01583 0.00907 -3.13614 -3.12426 0.01172 -0.00332 3.13266 -0.01063 3.10711 3.13462 -0.03082 2.77648 -0.37919 -0.36884 2.75868 -0.00125 -3.13889 -3.13719 0.00836 0.00619 3.13630 -3.11147 0.01864 -0.00011 -3.13021 3.13752 0.00742 3.12659 -0.03384 -0.00036 3.12239 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.030627 0.006684 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -2.098755e-07 Optimization completed on the basis of negligible forces. -- 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 R50 R51 R52 R53 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 2 3 4 8 15 16 17 9 10 32 11 12 35 8 9 24 25 26 27 28 29 11 30 31 33 34 13 36 37 14 18 19 22 38 39 40 41 42 43 44 45 46 20 47 21 48 21 49 50 23 51 52 53 1.7221 1.7197 1.7258 1.8924 1.4581 1.4582 1.4627 1.4777 1.4761 1.0303 1.4771 1.4851 1.0298 1.5501 1.5419 1.1101 1.1065 1.1084 1.1078 1.1214 1.1088 1.5395 1.1059 1.1225 1.1223 1.1059 1.5244 1.1178 1.1089 1.4335 1.4159 1.4234 1.4834 1.1022 1.1096 1.1086 1.102 1.1084 1.1097 1.1023 1.1072 1.1077 1.4127 1.0972 1.4094 1.0957 1.4141 1.0956 1.0959 1.3621 1.098 1.0954 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 A91 A92 A93 2 2 2 3 3 4 1 1 1 9 9 10 11 11 12 8 8 8 9 9 24 1 1 1 7 7 26 5 5 5 7 7 28 5 5 5 11 11 30 6 6 6 10 10 33 6 6 6 13 13 36 12 12 14 13 13 19 2 2 2 38 38 39 3 3 3 41 41 42 4 4 4 44 44 45 13 13 20 14 14 21 18 18 21 19 19 20 14 14 23 22 22 52 1 1 1 1 1 1 2 3 4 5 5 5 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 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 4 8 4 8 8 15 16 17 10 32 32 12 35 35 9 24 25 24 25 25 7 26 27 26 27 27 7 28 29 28 29 29 11 30 31 30 31 31 10 33 34 33 34 34 13 36 37 36 37 37 14 18 18 19 22 22 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 21 48 48 21 49 49 20 50 50 23 51 51 52 53 53 101.3735 111.1069 113.3739 111.925 113.4245 105.8095 124.6219 125.0987 125.2936 115.3298 111.4136 111.6055 114.4176 112.1527 111.2099 112.2942 109.7222 110.6741 109.4673 108.3522 106.1322 113.3462 108.2827 108.2596 110.3593 110.2533 106.0485 110.8645 113.0595 107.8941 109.0815 109.3389 106.4521 110.4611 108.6208 113.1308 108.7783 109.2078 106.4852 110.7202 112.6804 108.8134 109.2601 108.734 106.4762 111.9256 112.1453 107.3642 108.622 110.2843 106.3486 121.7846 118.855 119.3493 118.4882 120.189 121.3225 106.695 111.7749 111.8631 108.7788 109.0837 108.565 106.6779 111.6568 111.916 109.0433 108.7089 108.7499 106.87 111.2172 111.4393 109.3879 109.3661 108.5259 121.4958 118.8509 119.6526 121.5385 119.0359 119.4116 119.319 120.2482 120.4323 119.8066 120.0148 120.1754 125.9324 114.8064 119.2566 120.9049 122.7426 116.3441 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 8 2 4 8 2 3 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 1 1 1 10 10 10 32 32 32 9 9 9 32 32 32 12 12 12 35 35 35 11 11 11 35 35 35 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 5 5 5 30 30 30 31 31 31 6 6 36 36 37 37 12 12 18 18 12 12 14 14 13 13 22 22 13 13 19 19 13 13 47 47 14 14 48 48 18 18 49 49 14 14 51 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 15 15 15 16 16 16 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 15 15 15 16 16 16 17 17 17 7 26 27 7 26 27 7 26 27 38 39 40 41 42 43 44 45 46 7 28 29 7 28 29 11 30 31 11 30 31 10 33 34 10 33 34 13 36 37 13 36 37 1 26 27 1 26 27 1 26 27 5 28 29 5 28 29 5 28 29 6 33 34 6 33 34 6 33 34 14 18 14 18 14 18 19 22 19 22 20 47 20 47 21 48 21 48 23 51 23 51 21 49 21 49 20 50 20 50 19 50 19 50 52 53 52 172.303 53.2309 -65.7798 172.5201 -68.995 50.638 58.616 -53.9182 -177.9292 -62.4475 60.3504 174.907 52.4741 175.272 -70.1714 175.54 -61.6621 52.8945 -176.6845 64.5183 -57.4667 -176.7745 64.184 -57.9935 -178.5191 62.1506 -59.0893 -178.311 58.8355 -58.61 53.1378 -69.7157 172.8388 173.292 54.0645 -63.9406 -58.2518 -177.4794 64.5155 176.6034 -60.692 57.155 -55.5301 67.1745 -174.9785 175.452 53.0775 -63.3887 47.1076 -75.2669 168.2668 177.9481 56.3056 -60.5171 55.9681 -65.6745 177.5028 -60.8245 177.533 60.7103 177.1855 -57.6874 58.3529 -60.6895 64.4376 -179.5221 54.6355 179.7626 -64.1971 176.9411 52.2696 -63.5627 -63.9268 171.4017 55.5694 51.9122 -72.7593 171.4084 68.299 -112.9189 -167.3382 11.4438 -51.157 127.6251 179.3037 -0.9 0.5275 -179.6762 -179.0053 0.6766 -0.193 179.4888 -0.6169 178.0161 179.5893 -1.7777 159.049 -21.7419 -21.1606 158.0485 -0.0748 -179.8473 -179.7541 0.4734 0.3562 179.6981 -178.2717 1.0701 -0.0029 -179.3437 179.7692 0.4284 179.1517 -1.9396 -0.0254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.27899999999977 AuxInfo=1/0/N:23,15,16,17,22,21,20,7,19,18,9,10,11,8,12,14,13,5,6,2,3,4,1/E:(2,3,4)(20,21,22)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3/rA:53SiOOONNCCCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s5s7;s5;s6s10;s6;s12;s13;s2;s3;s4;s13;s14;s18;s19s20;s14;s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s6;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6610690 0.0470604 0.0452126 -13.97431 -9.93963 -9.93838 -9.93461 -9.91257 -9.91159 -9.91037 -9.90946 -9.90463 -9.90386 -9.89823 -9.89788 -9.89769 -9.89740 -9.89617 -9.89352 -9.88916 -9.88500 -5.13324 -3.54506 -3.54427 -3.54142 -0.94853 -0.92343 -0.91841 -0.84473 -0.82906 -0.78802 -0.71813 -0.71491 -0.69611 -0.66008 -0.65301 -0.63713 -0.61866 -0.61295 -0.60468 -0.57957 -0.56164 -0.54976 -0.53332 -0.52941 -0.49928 -0.48517 -0.46074 -0.44673 -0.43987 -0.43792 -0.43237 -0.42622 -0.42028 -0.41474 -0.40950 -0.40651 -0.40145 -0.39507 -0.39426 -0.39004 -0.38768 -0.38679 -0.38015 -0.37959 -0.37112 -0.36393 -0.35157 -0.34296 -0.33963 -0.32641 -0.32092 -0.31856 -0.31127 -0.31025 -0.29960 -0.29185 -0.29029 -0.28355 -0.27790 -0.26722 -0.24199 -0.23511 -0.23425 -0.22785 -0.22623 -0.22342 -0.20991 -0.17361 -0.16619 -0.04523 -0.03190 -0.00450 0.02328 0.04848 0.06195 0.06693 0.06736 0.06948 0.08974 0.09589 0.10079 0.10659 0.10824 0.11664 0.12142 0.12655 0.12761 0.13441 0.13669 0.13712 0.14097 0.14514 0.14889 0.15111 0.15394 0.15661 0.16005 0.16311 0.16333 0.16993 0.17305 0.17531 0.17772 0.18223 0.18564 0.18713 0.18937 0.19842 0.20009 0.20100 0.20714 0.20989 0.21647 0.21736 0.22071 0.22939 0.23189 0.23282 0.23895 0.25052 0.25242 0.26027 0.26450 0.26968 0.27553 0.27985 0.28247 0.28460 0.29112 0.29754 0.30100 0.30316 0.31034 0.31068 0.31598 0.32492 0.32787 0.33335 0.33877 0.34809 0.35096 0.35629 0.36250 0.37186 0.37853 0.38123 0.38520 0.38995 0.39045 0.40284 0.40805 0.41168 0.41865 0.42453 0.42882 0.43359 0.44079 0.44481 0.44956 0.45439 0.45961 0.47301 0.49057 0.49340 0.50166 0.50816 0.51425 0.52235 0.52951 0.54496 0.56095 0.56229 0.57351 0.57947 0.60287 0.61788 0.64088 0.64692 0.66737 0.68142 0.69592 0.70979 0.71613 0.74325 0.75008 0.76016 0.77349 0.77841 0.79059 0.80708 0.81873 0.82940 0.83404 0.84688 0.86640 0.87934 0.89604 0.89972 0.91140 0.91589 0.93496 0.94314 0.94545 0.96111 0.96592 0.96980 0.98129 0.99236 1.00236 1.00891 1.01536 1.02537 1.03514 1.05200 1.06193 1.06361 1.06818 1.08753 1.09665 1.10281 1.10746 1.11665 1.11927 1.13062 1.14455 1.14558 1.15662 1.16361 1.17947 1.18800 1.19404 1.20149 1.20755 1.21821 1.22267 1.23833 1.26973 1.28802 1.30587 1.35566 1.38035 1.41371 1.48334 1.55870 1.57629 1.62101 1.62529 1.73786 4.92687 5.04991 5.07440 5.60760 22.33264 22.49592 22.50082 22.53256 22.53327 22.53973 22.56401 22.57332 22.59129 22.62566 22.64082 22.66516 22.68153 22.68814 22.70857 22.72382 22.82493 31.52333 31.53026 41.50334 41.51669 41.57484 142.96969 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 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0.06140 -0.05964 -0.00008 0.03657 0.01500 -0.01658 -0.06168 0.03286 0.00143 -0.02508 -0.01453 0.00095 -0.01369 -0.00866 0.01317 -0.01527 0.00402 -0.07018 0.02706 0.02863 -0.04681 -0.02289 -0.00563 0.00801 -0.01343 0.00215 -0.00614 -0.00286 -0.00244 0.02582 -0.05252 -0.00839 -0.00333 0.03259 -0.10894 0.04479 0.00064 -0.03589 0.01704 -0.02269 0.03217 -0.00470 -0.00339 -0.01889 0.03839 0.03800 0.00274 0.00405 0.02868 -0.00276 -0.01928 -0.01252 0.00158 0.01608 0.02240 -0.06258 -0.12817 0.02398 -0.16817 0.05178 -0.00198 -0.10116 -0.05180 -0.11882 0.15470 -0.02378 0.02802 -0.04310 0.06119 -0.03307 -0.05505 0.24368 0.12297 0.07604 0.13592 0.13803 0.00863 0.06241 0.19379 -0.12627 0.21552 0.17223 0.15690 0.04809 0.45477 -0.29680 -0.21675 -0.13334 0.07372 -0.55723 0.65043 -0.25701 0.50587 0.10673 -0.10687 0.01717 -0.21423 0.02855 0.03476 -0.34426 -0.09174 -0.62253 0.17863 -0.10998 -0.03170 -0.01839 -0.01517 -0.00073 0.00145 0.00023 0.00011 0.00019 -0.00003 0.01841 -0.00119 0.01272 0.00013 0.00039 -0.00038 -0.00174 -0.00084 -0.00029 -0.00008 -0.00016 0.00106 -0.00024 0.00214 0.00665 0.00624 -0.00380 0.00017 -0.00020 -0.00001 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00011 -0.00003 0.00000 0.00000 0.00000 0.00062 -0.00002 0.00017 0.00018 0.00217 0.00078 0.00034 0.00019 -0.00122 -0.00003 0.00077 -0.00001 0.00076 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00270 0.00271 0.00123 0.00376 -0.00305 -0.00486 -0.01139 0.01283 -0.00220 -0.00109 0.00002 0.00408 -0.00286 -0.03140 -0.00358 0.00891 -0.02535 -0.04783 0.00001 0.02630 0.02405 0.01609 0.00149 0.01202 -0.00110 -0.01015 -0.01795 0.02361 -0.02026 0.01778 -0.00978 -0.00116 -0.00648 -0.00814 0.00050 -0.00359 -0.03405 0.04237 -0.00848 0.00266 -0.05500 0.01662 0.08529 -0.02347 0.06452 -0.03029 -0.01938 0.00428 0.02901 -0.05126 0.05536 -0.01827 0.00009 0.01810 0.00128 -0.00039 -0.00141 0.00007 0.00214 0.01090 -0.00172 0.00000 -0.00396 0.01636 -0.02470 0.00035 -0.00480 -0.00562 0.04926 -0.00966 -0.02218 0.00004 -0.04107 -0.00937 -0.03901 -0.08580 0.02738 0.07582 -0.65368 -0.16410 0.01575 -0.03842 0.07163 -0.07743 0.10117 0.12536 -0.27509 0.08521 0.12137 0.24420 0.02472 0.00384 -0.00320 -0.18049 -0.08104 0.03132 -0.01830 0.18789 -0.54650 -0.37788 0.88300 0.48642 -0.28424 -0.74303 0.04248 0.15755 0.12795 -0.75333 0.01788 0.15956 -0.50617 -0.37205 -0.21065 -0.24806 -0.42092 -0.04017 -0.71443 0.18738 -0.70540 0.18457 -0.02707 -0.28511 -0.03724 -0.03143 0.14042 -0.17540 -0.07956 0.15416 0.02138 -0.01233 -0.16417 0.07445 0.60220 -0.69947 -0.05809 0.35697 0.76880 0.00778 -0.85141 0.37499 -0.49240 -0.07633 0.32176 0.25790 0.07661 0.05148 0.32370 -0.19034 -0.14693 -0.57599 0.06212 0.57057 -0.43745 -0.29034 -0.41910 0.13989 -0.04978 -0.53261 0.00780 -0.17355 -0.32487 0.93213 -2.08240 0.83664 -0.41470 0.80316 -0.20603 -0.98196 -1.42351 -0.09529 -0.29016 0.02976 -0.44267 0.05379 0.06063 0.30851 0.36056 0.17581 0.02868 0.00226 0.18499 0.07777 0.17892 0.10456 0.01705 0.01236 0.01718 0.23141 0.29442 -0.12734 0.69031 -0.39141 -0.01429 0.03204 0.46338 0.13057 -0.28990 -0.02307 0.02824 0.00646 -0.05309 -0.06925 0.25653 -0.50529 -0.09644 -0.17024 -0.19716 -0.24417 -0.00322 -0.11201 -0.35060 0.21326 -0.42356 -0.30169 -0.24781 -0.02950 -0.72382 0.51354 0.36264 0.22306 -0.01062 1.41194 -1.55845 0.38231 -1.01643 -0.31775 0.18828 -0.03608 0.51713 -0.02884 -0.16193 1.02137 0.66305 2.79886 -0.70573 0.19563 0.14173 0.07796 0.07671 0.00234 0.00096 -0.00075 -0.00154 -0.00160 0.00158 -0.07132 0.00118 -0.00518 0.00184 0.00563 -0.01106 0.06528 0.01870 -0.01495 0.00510 -0.01054 0.01057 0.00748 -0.01313 -0.05290 -0.06710 0.00834 0.00257 0.00281 0.00009 0.00060 -0.00011 0.00025 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.1666 -2.1453 -1.4142 2.5749 -143.3009 -131.0729 -157.2074 -0.6325 11.2581 -3.9290 0.5595 12.7875 -13.3470 -0.6325 11.2581 -3.9290 136.5518 -3.2054 3.6033 32.1770 -26.3532 -99.2872 98.9569 -1.1287 4.6069 27.3174 -25737.4819 -1672.2570 -641.0472 -41.9557 179.0747 -78.9848 7.0893 -46.4170 -5.3898 -4400.0959 -5146.9653 -411.9836 -60.3065 -8.6632 6.6160 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.27899999999977 AuxInfo=1/0/N:23,15,16,17,22,21,20,7,19,18,9,10,11,8,12,14,13,5,6,2,3,4,1/E:(2,3,4)(20,21,22)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3/rA:53SiOOONNCCCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s5s7;s5;s6s10;s6;s12;s13;s2;s3;s4;s13;s14;s18;s19s20;s14;s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s6;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6304772 0.0459537 0.0445078 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= 272 272 272 273 274 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 20503 NPrTT= 101148 LenC2= 14175 LenP2D= 42282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 270 272 272 273 273 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1288.45089199930 -1288.60272164981 -0.151829650508 -1288.95370257487 -0.350980925064 -1288.96564393158 -0.011941356709 -1288.97632504909 -0.010681117507 -1288.97695084301 -0.000625793924 -1288.97699966236 -0.000048819350 -1288.97700822830 -0.000008565939 -1288.97715125466 -0.000143026363 -1288.97715316248 -0.000001907823 -1288.97715264104 0.000000521442 -1288.97715341545 -0.000000774410 -1288.97715343003 -0.000000014579 -1288.97715343096 -0.000000000930 -1288.97715343114 -0.000000000179 -1288.97715343112 0.000000000020 -1288.97715343 16 1.284592443740e+03 -6.896133545585e+03 2.384440402573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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. -6.55446789e-02 -8.44014735e-01 -5.56394441e-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 50 51 52 53 14 8 8 8 7 7 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 1 1 0.030811974 -0.003919789 -0.006241730 -0.005487027 0.010346253 0.023373376 -0.006510215 -0.003155005 0.024761703 0.007905569 -0.003397483 -0.021633474 -0.000493866 0.011322630 0.000540215 -0.002147567 0.012495330 -0.007172500 -0.004420869 0.002651019 -0.002131297 -0.005297340 -0.000787527 -0.003253979 -0.010702811 0.003548561 0.010049354 0.007227173 0.004479890 0.008834594 -0.005401118 0.004629509 -0.009539856 0.011879687 -0.001826355 0.006571725 -0.016940746 -0.008036673 0.008216072 0.006336355 0.011475636 -0.002327106 -0.002879003 -0.016897622 0.005381287 -0.000209338 0.018397370 -0.000615592 -0.021887004 0.000303031 -0.006594934 0.001367013 -0.007068877 -0.000427169 0.014299972 0.000295109 -0.005146002 0.005534559 -0.012917340 -0.002503018 0.010573477 -0.002390104 -0.005009718 -0.013248684 0.009990605 0.000492439 0.002961485 0.003143572 -0.001075051 -0.000225980 -0.004424940 0.006134670 0.002207133 0.004053893 0.003581448 -0.000585628 -0.006159562 -0.005333844 0.000894710 0.004286830 -0.006585655 -0.002864861 -0.011470442 -0.011549543 0.002628821 0.004777688 -0.004286422 0.000681604 0.003689304 -0.002645749 0.005296651 -0.012080107 -0.011015312 -0.001595234 -0.004607868 0.009734495 -0.006232411 -0.008454171 0.013361559 -0.000003171 0.004087051 0.001763177 0.002806597 -0.006110249 -0.009063418 0.001377993 -0.009425249 0.011348743 -0.003248678 0.007253868 -0.001529658 -0.001080599 -0.003052867 0.005081411 0.007267345 -0.004928513 -0.005323153 -0.003647708 -0.003572850 -0.008077749 -0.000540310 0.004400393 0.003867025 -0.003395444 0.001574970 -0.008792628 0.007555026 0.002271376 -0.006084623 -0.003326485 -0.000671507 -0.005433408 -0.003399258 0.005950541 0.005878317 -0.003886662 -0.003237286 0.007448002 -0.004430224 -0.003958451 0.004264678 -0.000324469 0.006169169 -0.000871005 0.002820756 -0.006213388 -0.000740133 0.006064440 -0.000941134 -0.003004320 -0.009502793 0.000538846 -0.002259520 -0.001450489 0.007505174 0.000826875 0.006867655 0.000067740 0.004756400 0.030811974 0.007725580 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1289.00823106325 -1289.00834083519 -0.000109771935 -1289.00829514159 0.000045693595 -1289.00829513687 0.000000004718 -1289.00829680065 -0.000001663780 -1289.00829718753 -0.000000386877 -1289.00829730951 -0.000000121975 -1289.00829731353 -0.000000004028 -1289.00829731375 -0.000000000215 -1289.00829731388 -0.000000000136 -1289.00829731 10 1.282849318171e+03 -6.827921881417e+03 2.351608136371e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288644 IEndB= 288644 NGot= 939524096 MDV= 939341195 LenX= 939341195 LenY= 939251950 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.518842 -18.752109 -18.749340 -18.749222 -13.982634 -13.978376 -9.941887 -9.941248 -9.938751 -9.923899 -9.918441 -9.918248 -9.917864 -9.912938 -9.912260 -9.904624 -9.904316 -9.903629 -9.901834 -9.899456 -9.896547 -9.893006 -9.889578 -5.134175 -3.546178 -3.545401 -3.542825 -0.919949 -0.897216 -0.895425 -0.830430 -0.814874 -0.776359 -0.710967 -0.707919 -0.691641 -0.655678 -0.647661 -0.631385 -0.614124 -0.607578 -0.602864 -0.578559 -0.559641 -0.544919 -0.531915 -0.524344 -0.494706 -0.476877 -0.457000 -0.439397 -0.429630 -0.428278 -0.426087 -0.422425 -0.412616 -0.404854 -0.400790 -0.393150 -0.392953 -0.387692 -0.386649 -0.385236 -0.381734 -0.379848 -0.376164 -0.369652 -0.360681 -0.360379 -0.350624 -0.346777 -0.340672 -0.324114 -0.320993 -0.319739 -0.311372 -0.306175 -0.295601 -0.292231 -0.290609 -0.283376 -0.274289 -0.260497 -0.258473 -0.232246 -0.228376 -0.225051 -0.222025 -0.218488 -0.197266 -0.173545 -0.165795 -0.062930 -0.035873 0.009162 0.013428 0.040888 0.049725 0.062436 0.065009 0.070293 0.086386 0.096441 0.097884 0.102490 0.106213 0.108033 0.109652 0.114939 0.119805 0.124624 0.129626 0.131871 0.134158 0.141079 0.147632 0.150820 0.152416 0.154848 0.158150 0.158302 0.162416 0.164221 0.167177 0.169895 0.172730 0.173595 0.176602 0.181570 0.183334 0.188083 0.188739 0.195633 0.199267 0.205628 0.211843 0.213500 0.217022 0.220526 0.228620 0.231319 0.235601 0.244546 0.245593 0.254451 0.261301 0.262529 0.271872 0.275712 0.277809 0.283027 0.285514 0.288656 0.292287 0.299871 0.303030 0.305357 0.306739 0.311338 0.322321 0.327386 0.333011 0.338754 0.345675 0.350740 0.355147 0.363031 0.365522 0.366010 0.371902 0.377698 0.381350 0.388085 0.393073 0.395720 0.404475 0.410161 0.415636 0.421427 0.428865 0.433866 0.437505 0.444982 0.450259 0.459610 0.469232 0.477487 0.480645 0.492535 0.498879 0.505374 0.522701 0.539791 0.549128 0.556587 0.565886 0.574074 0.591583 0.616267 0.630028 0.649832 0.674958 0.679610 0.703674 0.723594 0.726392 0.732414 0.749047 0.766261 0.780463 0.788879 0.799232 0.807736 0.811563 0.820936 0.827782 0.841520 0.858701 0.872570 0.877434 0.895099 0.900560 0.908565 0.920982 0.942196 0.945154 0.960058 0.960633 0.968800 0.984640 0.989166 1.005309 1.011055 1.013146 1.015014 1.022015 1.028656 1.040454 1.052355 1.057558 1.066683 1.075906 1.079636 1.090952 1.098163 1.118662 1.120147 1.129095 1.138928 1.144418 1.149379 1.169979 1.170575 1.174761 1.183674 1.197676 1.213319 1.224528 1.234201 1.252093 1.270111 1.299374 1.316334 1.382504 1.423077 1.462708 1.536158 1.570384 1.608855 1.618000 1.721509 4.941906 5.006416 5.033865 5.572395 22.324975 22.485657 22.497391 22.513954 22.519092 22.524605 22.559054 22.567702 22.584583 22.613682 22.629267 22.652844 22.668515 22.677394 22.706881 22.717201 22.792922 31.508738 31.517355 41.493841 41.501063 41.560544 142.920562 92.156659 29.118891 29.118731 29.118771 22.049030 22.048985 15.960221 15.960282 15.960137 15.957655 15.958975 15.958636 15.958441 15.954659 15.954473 15.955585 15.955873 15.954871 15.954446 15.958064 15.954824 15.956335 15.956191 13.064807 12.100101 12.098810 12.102939 2.530146 2.637405 2.665266 1.705798 1.763334 1.515929 1.433534 1.513997 1.549333 1.589090 1.612582 1.641467 1.652609 1.679198 1.577687 1.582085 1.427318 1.288610 1.339207 1.466001 1.357560 1.777132 1.112779 1.069214 1.195361 1.600262 1.294716 1.396631 1.285801 1.213352 1.168393 1.131311 1.172794 1.278319 1.155345 1.199102 1.212863 1.161631 1.334319 1.616548 1.295941 1.199368 1.160640 1.334466 1.300706 1.166951 1.286746 1.199812 1.217032 1.205820 1.409716 1.519286 1.115267 1.538680 1.912647 2.001925 1.070619 2.145865 2.173629 2.112260 1.187369 2.258652 1.188581 1.612367 1.658891 1.325118 1.434718 2.209220 1.424235 1.903131 1.580386 1.264991 1.258052 1.155191 1.320640 1.548950 1.234679 1.218286 1.502528 1.176670 1.274691 1.241054 1.262646 1.636109 1.438281 1.166143 1.288144 1.279868 1.430150 1.376694 1.152162 1.210521 1.075924 1.128559 1.329551 1.196507 1.199786 1.258463 1.242089 1.250509 1.314205 1.257303 1.328530 1.456603 1.452600 1.344436 1.329257 1.429907 1.343204 1.393572 1.522628 1.311416 1.525584 1.332931 1.190768 1.117518 1.071465 1.625842 1.346883 1.487882 1.405441 1.475514 1.446110 1.414687 1.179777 1.355135 1.262415 1.536392 1.586740 1.664752 1.819368 1.340945 1.845135 1.730283 2.061654 1.901289 1.677886 1.854842 1.947821 1.769516 1.700971 1.685253 1.996184 1.604977 2.033983 1.736784 2.085079 1.962660 1.734663 1.961319 1.911014 1.697512 2.042402 2.173452 1.752401 1.835907 2.027112 2.078485 2.178031 2.440807 2.273124 2.435007 2.357050 2.660771 1.676547 1.876222 1.959204 2.199122 2.141132 1.817830 2.297525 2.400232 3.132690 2.307441 2.432429 2.109027 2.363307 2.406829 2.530255 2.533655 2.262357 2.623306 2.481149 2.607877 2.746240 2.636180 2.519265 2.655022 2.814495 2.723231 2.895617 2.794992 3.019635 2.866031 3.050863 3.030213 2.950644 2.820222 3.063401 2.989585 2.958960 2.911513 2.631207 2.948512 2.772389 2.940266 2.855744 2.734981 2.794394 2.713257 2.665217 2.622703 2.677782 2.657791 2.742535 2.637045 2.705138 2.664116 2.701115 2.673018 2.652697 2.723062 2.644036 2.695716 2.645871 2.688977 2.646538 2.765810 2.774187 2.933686 2.591354 3.055942 2.778560 2.892812 2.689457 3.001137 2.899315 2.847541 2.911103 3.692644 4.755383 4.985281 3.601597 5.268572 9.665431 9.693485 9.707882 22.186448 57.407865 57.390980 57.398952 57.389576 57.392132 57.404001 57.411844 57.408827 57.404017 57.392939 57.394485 57.392472 57.379576 57.397520 57.400409 57.391399 57.383126 80.073300 80.072977 105.849639 105.849670 105.844253 369.886836 1.282849318171D+03 PT12378.300S Thu Sep 7 17:18:05 2017 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74952 1.22059 0.89618 1.08430 0.82912 0.07445 1.97768 1.97442 1.97146 0.00882 0.01094 0.01337 0.47020 0.41384 0.36861 0.15354 0.07301 0.12694 1.13215 0.85974 0.91509 0.93046 1.29425 0.98593 1.21191 0.53585 0.21732 0.48071 1.13215 0.85974 0.91539 0.93041 1.29259 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223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74953 1.22059 0.89629 1.08468 0.82794 0.11403 1.97635 1.97242 1.97093 0.00959 0.01203 0.01322 0.45335 0.39037 0.37085 0.16720 0.10645 0.11791 1.13225 0.85968 0.92096 0.93553 1.28215 0.99099 1.17923 0.53686 0.25637 0.48161 1.13224 0.85968 0.92053 0.93610 1.27218 0.98782 1.19337 0.53152 0.26002 0.48493 1.13226 0.85966 0.92021 0.93678 0.97865 1.27302 1.19667 0.25399 0.53910 0.50208 1.15935 0.83102 0.83237 0.76123 0.89549 1.14458 1.00652 0.08392 0.32808 0.24157 1.15937 0.83101 0.83306 0.76357 0.89409 1.12445 1.02184 0.09726 0.31820 0.26143 1.17429 0.81422 0.72100 0.62657 0.84196 0.92873 0.88340 0.04546 0.17347 0.12938 1.17419 0.81433 0.69696 0.80301 0.89669 0.91391 0.90039 0.21604 0.30191 0.20592 1.17436 0.81422 0.73119 0.61974 0.82855 0.93490 0.85622 0.03261 0.24263 0.11450 1.17434 0.81422 0.73182 0.62038 0.79985 0.94109 0.88557 0.04324 0.24119 0.12088 1.17434 0.81422 0.73240 0.62029 0.79758 0.94332 0.88542 0.03947 0.23791 0.12059 1.17430 0.81415 0.72702 0.69632 0.83201 0.95157 0.85945 0.05253 0.28339 0.13985 1.17439 0.81387 0.75271 0.42015 0.87771 0.87520 0.82590 -0.05323 -0.04224 0.02069 1.17439 0.81382 0.75528 0.48393 0.88829 0.87365 0.82857 -0.10102 -0.01031 0.03672 1.17437 0.81443 0.74543 0.66472 0.95177 0.75233 0.91829 0.19094 0.09235 0.18710 1.17437 0.81444 0.74542 0.66702 0.94206 0.70746 0.97330 0.17973 0.06472 0.22355 1.17437 0.81442 0.74673 0.66289 0.69357 0.95912 0.96860 0.05691 0.19513 0.20628 1.17440 0.81402 0.75281 0.54849 0.89526 0.88008 0.83441 0.11409 0.17963 0.24705 1.17438 0.81399 0.75228 0.55136 0.88587 0.88351 0.84102 0.09577 0.16617 0.21484 1.17441 0.81415 0.75480 0.52309 0.89330 0.88853 0.82251 0.07558 0.15643 0.13695 1.17441 0.81414 0.75464 0.53321 0.90708 0.87297 0.82539 0.16447 0.04893 0.15101 1.17443 0.81400 0.76035 0.50761 0.94959 0.88729 0.76215 0.13537 0.00699 0.20277 1.17443 0.81421 0.75139 0.61021 0.93091 0.91008 0.76830 0.20089 0.16877 0.26188 0.51220 0.28324 0.51143 0.26217 0.50499 0.24520 0.50485 0.24045 0.51251 0.31444 0.51559 0.27828 0.51457 0.25851 0.51254 0.31981 0.50650 0.25311 0.51251 0.31979 0.51443 0.25470 0.50369 0.24172 0.51442 0.28326 0.51339 0.25533 0.51384 0.24904 0.51404 0.28022 0.51355 0.27088 0.51374 0.24765 0.51381 0.27141 0.51394 0.27755 0.51407 0.25844 0.51331 0.26582 0.51366 0.27046 0.51679 0.25064 0.51657 0.25199 0.51612 0.25658 0.51614 0.25772 0.50977 0.21593 0.51304 0.27525 0.51432 0.27462 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 50 51 52 53 Si O O O N N 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 H H 1.546277 -0.575625 -0.578390 -0.592424 -0.284139 -0.304282 -0.338491 -0.923341 -0.348931 -0.372574 -0.365539 -0.530601 0.334844 0.256674 -0.491730 -0.492080 -0.478014 -0.440243 -0.379198 -0.239746 -0.246251 -0.200570 -0.591070 0.204553 0.226396 0.249809 0.254703 0.173044 0.206136 0.226922 0.167649 0.240388 0.167707 0.230862 0.254586 0.202316 0.231281 0.237114 0.205740 0.215576 0.238611 0.214779 0.208512 0.227494 0.220870 0.215874 0.232574 0.231435 0.227298 0.226140 0.274305 0.211711 0.211061 0.00000 -1.30113889e-01 -5.60288443e-01 -5.70523642e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3307 -1.4241 -1.4501 2.0592 -141.9203 -132.5280 -155.5297 -6.0018 11.0897 -0.9030 1.4057 10.7980 -12.2037 -6.0018 11.0897 -0.9030 128.7786 4.2522 0.4709 10.4022 -26.1990 -123.8387 96.4733 3.3515 3.2720 -41.2797 -25809.3748 -1610.7585 -856.8406 -329.6045 205.9528 -0.0125 80.7559 -95.0197 119.1133 -4449.1168 -5226.7594 -404.1215 7.5226 -67.8770 -24.9749 0 -1289.0082973 9.063E-9 7.749E-6 1.0451025,8.028031,-9.0731335,-4.4621674,8.2448938,-0.6713769 C01[X(C17H30N2O3Si1)] -0.1301139 -0.5602884 -0.5705236 @ -0.000012669 -0.000004666 -0.000000264 0.000018147 0.000018175 -0.000006145 0.000009189 0.000017190 0.000012653 -0.000014519 -0.000032675 0.000003874 -0.000002171 0.000012003 0.000019922 0.000003181 0.000001136 -0.000006820 0.000007799 -0.000004167 0.000006714 -0.000009500 0.000011489 -0.000025900 -0.000016293 -0.000000349 -0.000013279 0.000022280 -0.000013063 -0.000015361 -0.000005333 0.000000906 0.000001750 0.000018753 0.000001741 0.000020847 -0.000004938 0.000002297 -0.000002488 0.000002442 -0.000006770 0.000007120 -0.000004869 -0.000004599 0.000006690 -0.000012401 -0.000010890 -0.000003628 0.000017250 0.000013462 -0.000004873 -0.000004589 -0.000005130 -0.000005725 -0.000004836 0.000000542 -0.000000315 -0.000003406 0.000002405 0.000005049 -0.000003897 -0.000000556 0.000000507 0.000008394 -0.000008297 0.000002686 -0.000011350 -0.000003420 0.000000828 -0.000002045 0.000003280 0.000003186 -0.000000344 0.000001814 -0.000003397 0.000008005 0.000000753 0.000002181 0.000000138 -0.000001846 0.000003770 0.000001386 0.000000512 0.000005211 -0.000000236 -0.000002356 0.000000049 -0.000006027 -0.000002059 0.000000717 -0.000004020 0.000002170 0.000006814 0.000000938 -0.000004390 0.000001955 0.000003932 0.000003967 0.000005417 -0.000001079 0.000002627 -0.000005645 -0.000003558 0.000002368 -0.000003283 -0.000002045 0.000007035 0.000000603 -0.000004388 -0.000003415 -0.000003806 -0.000001735 0.000004192 0.000002337 -0.000000021 -0.000001675 0.000010738 -0.000006409 0.000007002 -0.000000316 -0.000001835 0.000001735 -0.000007827 0.000009342 -0.000003768 -0.000012993 0.000004321 0.000002074 0.000000992 0.000000279 0.000002485 0.000000324 -0.000003048 -0.000002654 0.000002113 0.000001075 -0.000000649 -0.000002424 0.000002011 0.000003830 0.000006853 0.000005097 -0.000004615 0.000002784 -0.000001200 -0.000000486 0.000001313 -0.000000572 -0.000002825 0.000002994 0.000004728 0.000004549 -0.000010242 0.000002909 -0.000003822 -0.000006469 -0.000002265 -0.000002599 -0.000007790 308.27899999999977 AuxInfo=1/0/N:23,15,16,17,22,21,20,7,19,18,9,10,11,8,12,14,13,5,6,2,3,4,1/E:(2,3,4)(20,21,22)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3/rA:53SiOOONNCCCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s5s7;s5;s6s10;s6;s12;s13;s2;s3;s4;s13;s14;s18;s19s20;s14;s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s6;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000169649 EM64L-G09RevD.01 7-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C17H30N2O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.27899999999977 0 1 AuxInfo=1/0/N:23,15,16,17,22,21,20,7,19,18,9,10,11,8,12,14,13,5,6,2,3,4,1/E:(2,3,4)(20,21,22)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3/rA:53SiOOONNCCCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s5s7;s5;s6s10;s6;s12;s13;s2;s3;s4;s13;s14;s18;s19s20;s14;s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s6;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31272.inp" -scrdir="/scratch/" chk=000169649-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 000169649 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 28 16 16 16 14 14 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 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000220 0.000065 0.106883 0.023747 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.522152e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1904.4561721946 298 684 298 92 92 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 53 53 53 1.00e+00 60 F C17H30N2O3Si 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 0 0 0 0 308.27899999999977 AuxInfo=1/0/N:23,15,16,17,22,21,20,7,19,18,9,10,11,8,12,14,13,5,6,2,3,4,1/E:(2,3,4)(20,21,22)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,16.3,17.3/rA:53SiOOONNCCCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s1s7;s5s7;s5;s6s10;s6;s12;s13;s2;s3;s4;s13;s14;s18;s19s20;s14;s22;s7;s7;s8;s8;s9;s9;s10;s10;s5;s11;s11;s6;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6304772 0.0459537 0.0445078 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= 20503 NPrTT= 101148 LenC2= 14175 LenP2D= 42282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 7.15D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 271 271 273 274 274 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1288.51752595427 -1288.69856837634 -0.181042422070 -1288.97986584077 -0.281297464428 -1288.99527033514 -0.015404494375 -1289.00750091724 -0.012230582099 -1289.00828362431 -0.000782707065 -1289.00832659275 -0.000042968441 -1289.00833238073 -0.000005787985 -1289.00828888748 0.000043493250 -1289.00829041563 -0.000001528146 -1289.00828943558 0.000000980049 -1289.00829099983 -0.000001564248 -1289.00829101616 -0.000000016337 -1289.00829101696 -0.000000000799 -1289.00829101705 -0.000000000082 -1289.00829101704 0.000000000007 -1289.00829102 16 1.282849375004e+03 -6.827922065991e+03 2.351608227775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289144 IEndB= 289144 NGot= 939524096 MDV= 939340695 LenX= 939340695 LenY= 939251450 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523264 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= 570000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 4.46D+02 1.47D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 8.05D+01 2.02D+00. 159 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 3.93D-01 6.43D-02. 159 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 8.95D-05 9.55D-04. 77 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 9.12D-09 7.86D-06. 4 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 9.45D-13 6.59D-08. 2 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 5.54D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 719 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.983 -12.278 245.709 -13.294 -14.705 169.025 394.694 -23.222 458.558 -39.536 -48.762 292.810 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5258.700S Thu Sep 7 17:40:21 2017 -65.51885 -18.75214 -18.74933 -18.74924 -13.98262 -13.97837 -9.94191 -9.94123 -9.93876 -9.92389 -9.91844 -9.91825 -9.91786 -9.91293 -9.91225 -9.90461 -9.90430 -9.90362 -9.90182 -9.89946 -9.89653 -9.89299 -9.88957 -5.13418 -3.54619 -3.54541 -3.54283 -0.91996 -0.89722 -0.89544 -0.83043 -0.81487 -0.77634 -0.71096 -0.70791 -0.69164 -0.65568 -0.64766 -0.63139 -0.61413 -0.60758 -0.60286 -0.57855 -0.55964 -0.54492 -0.53191 -0.52434 -0.49470 -0.47688 -0.45699 -0.43939 -0.42963 -0.42829 -0.42609 -0.42242 -0.41262 -0.40486 -0.40079 -0.39315 -0.39295 -0.38769 -0.38665 -0.38524 -0.38174 -0.37985 -0.37616 -0.36966 -0.36068 -0.36038 -0.35062 -0.34677 -0.34067 -0.32411 -0.32099 -0.31973 -0.31137 -0.30617 -0.29560 -0.29223 -0.29061 -0.28337 -0.27430 -0.26051 -0.25847 -0.23225 -0.22839 -0.22506 -0.22202 -0.21850 -0.19726 -0.17353 -0.16579 -0.06293 -0.03587 0.00914 0.01344 0.04087 0.04970 0.06244 0.06501 0.07030 0.08638 0.09645 0.09789 0.10251 0.10622 0.10803 0.10964 0.11494 0.11980 0.12462 0.12963 0.13187 0.13415 0.14108 0.14763 0.15082 0.15241 0.15485 0.15814 0.15830 0.16241 0.16422 0.16718 0.16990 0.17272 0.17360 0.17660 0.18156 0.18334 0.18809 0.18874 0.19564 0.19927 0.20563 0.21184 0.21350 0.21702 0.22053 0.22862 0.23133 0.23561 0.24456 0.24559 0.25445 0.26131 0.26252 0.27185 0.27576 0.27785 0.28304 0.28553 0.28867 0.29233 0.29987 0.30304 0.30537 0.30675 0.31137 0.32232 0.32739 0.33302 0.33876 0.34565 0.35075 0.35516 0.36304 0.36551 0.36603 0.37190 0.37774 0.38136 0.38813 0.39308 0.39575 0.40447 0.41017 0.41570 0.42144 0.42889 0.43387 0.43752 0.44496 0.45026 0.45959 0.46921 0.47747 0.48059 0.49254 0.49885 0.50537 0.52274 0.53978 0.54915 0.55657 0.56589 0.57404 0.59158 0.61626 0.63003 0.64980 0.67496 0.67962 0.70364 0.72360 0.72639 0.73244 0.74904 0.76625 0.78047 0.78886 0.79921 0.80773 0.81153 0.82093 0.82776 0.84152 0.85870 0.87257 0.87743 0.89510 0.90057 0.90858 0.92098 0.94219 0.94514 0.96005 0.96064 0.96879 0.98465 0.98918 1.00531 1.01105 1.01314 1.01502 1.02203 1.02866 1.04045 1.05233 1.05756 1.06668 1.07591 1.07964 1.09096 1.09813 1.11867 1.12016 1.12907 1.13893 1.14442 1.14938 1.16999 1.17058 1.17478 1.18366 1.19767 1.21330 1.22452 1.23417 1.25210 1.27012 1.29939 1.31634 1.38250 1.42307 1.46271 1.53617 1.57037 1.60885 1.61802 1.72145 4.94190 5.00644 5.03384 5.57238 22.32499 22.48565 22.49740 22.51396 22.51908 22.52459 22.55905 22.56771 22.58460 22.61368 22.62927 22.65285 22.66851 22.67740 22.70689 22.71721 22.79293 31.50875 31.51736 41.49381 41.50106 41.56053 142.92055 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 50 51 52 53 Si O O O N N 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 H H 1.545837 -0.575579 -0.578296 -0.592309 -0.284173 -0.304268 -0.338864 -0.922804 -0.348896 -0.372545 -0.365601 -0.530570 0.334890 0.256757 -0.491910 -0.491927 -0.477997 -0.440250 -0.379088 -0.239831 -0.246264 -0.200522 -0.591135 0.204593 0.226457 0.249732 0.254620 0.173072 0.206124 0.226916 0.167668 0.240393 0.167731 0.230873 0.254595 0.202295 0.231247 0.237139 0.205804 0.215608 0.238582 0.214762 0.208462 0.227505 0.220882 0.215871 0.232517 0.231393 0.227314 0.226137 0.274270 0.211721 0.211064 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 22 23 Si O O O N N C C C C C C C C C C C C C C C C C 1.545837 -0.575579 -0.578296 -0.592309 -0.043781 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