Gaussian 09 GINC-KIMIK2077 CBGUSER 000138245 EM64L-G09RevD.01 12-Jul-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 242.39159999999987 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,4,1,2,3/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(14,15,16)/rA:49SiSiSiNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25849.inp" -scrdir="/scratch/" chk=000138245.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 000138245 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 28 28 14 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 1 1 1 27.9769284 27.9769284 27.9769284 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 8 9 10 6 11 12 13 7 14 15 16 5 6 7 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 1.9025 1.8719 1.89 1.8735 1.9024 1.8736 1.872 1.8899 1.9025 1.8899 1.8719 1.8736 1.4835 1.4835 1.4835 1.0762 1.0956 1.0951 1.071 1.0737 1.0954 1.0941 1.0938 1.0968 1.094 1.094 1.0938 1.094 1.094 1.0941 1.094 1.094 1.0941 1.0963 1.094 1.0939 1.0938 1.0939 1.094 1.0938 1.0939 1.094 1.0939 1.097 1.0944 1.094 1.0941 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 9 6 6 6 11 11 12 7 7 7 14 14 15 5 5 6 1 1 1 4 4 17 2 2 2 4 4 19 3 3 3 4 4 21 1 1 1 23 23 24 1 1 1 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 3 3 3 44 44 45 3 3 3 47 47 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 6 7 7 4 17 18 17 18 18 4 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 111.414 107.2924 111.729 108.3685 109.8323 108.0575 111.7422 111.4137 107.2764 109.8238 108.0524 108.3851 107.2801 111.4217 111.7276 108.3695 108.0672 109.8276 109.4875 109.4803 109.4794 112.0973 97.5209 110.4823 112.5669 112.7049 110.5246 112.1073 111.1204 95.1059 113.2937 112.5525 111.3359 112.1001 96.0475 110.7318 112.4167 113.0708 111.3066 113.3043 112.9305 108.0006 111.0937 105.0638 105.7956 110.3922 110.5999 110.3695 108.4796 108.5045 108.4286 110.802 110.633 110.6741 108.2326 108.2178 108.185 110.6805 110.7944 110.6367 108.222 108.183 108.2278 108.517 112.9812 112.4729 105.5479 106.2697 110.5648 110.3466 110.3959 110.6467 108.5032 108.3986 108.4824 110.372 110.4105 110.5704 108.51 108.4309 108.4809 113.1426 107.7114 113.4582 105.5264 111.4455 104.8011 110.6341 110.6769 110.8012 108.1863 108.2334 108.2123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 19 20 4 19 20 4 19 20 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 4 21 22 4 21 22 4 21 22 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 1 17 18 1 17 18 2 19 20 2 19 20 3 21 22 3 21 22 59.3785 177.5025 -67.2307 -59.0859 59.0382 174.305 -177.3507 -59.2267 56.0401 -94.5953 32.8292 149.4596 23.2219 150.6463 -92.7232 141.059 -91.5165 25.1139 -58.7281 61.3372 -178.6759 -179.1451 -59.0798 60.9071 61.891 -178.0436 -58.0567 177.5943 -62.3608 57.5409 -58.2429 61.802 -178.2963 59.7872 179.8321 -60.2661 -174.2347 57.852 -57.3685 62.4961 -65.4172 179.3623 -55.9784 176.1083 60.8877 57.5905 177.6483 -62.3153 -178.244 -58.1861 61.8502 -60.2015 59.8563 179.8926 148.7943 -94.5206 31.5181 24.438 141.123 -92.8382 -93.3979 23.2872 149.3259 -178.3539 -58.4202 61.6813 -57.7308 62.2029 -177.6956 61.2293 -178.8369 -58.7355 -60.6257 56.5617 172.0793 57.8367 175.024 -69.4583 -178.894 -61.7067 53.811 -178.8941 -58.9262 61.1336 60.6861 -179.3459 -59.2862 -58.2781 61.6899 -178.2504 34.3833 150.6207 -93.8533 152.1905 -91.5721 23.9539 -89.9627 26.2747 141.8007 -62.3913 57.5147 177.5625 179.8114 -60.2826 59.7652 61.7771 -178.317 -58.2691 176.6375 67.8715 -57.964 -63.3369 -172.103 62.0615 -65.0697 61.6802 -170.895 174.9042 -58.3459 69.0789 176.6462 69.758 -57.3222 -63.3233 -170.2115 62.7083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 294 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= 15225 NPrTT= 70557 LenC2= 13815 LenP2D= 41078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.82D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00118 0.00273 0.00525 0.00709 0.00744 0.00909 0.00954 0.01003 0.01066 0.01116 0.01118 0.01145 0.01188 0.01425 0.02460 0.03855 0.04285 0.04467 0.04570 0.04724 0.04988 0.05052 0.05162 0.05457 0.05578 0.05631 0.05665 0.05719 0.05775 0.05824 0.05837 0.05852 0.05897 0.05916 0.05946 0.05967 0.05988 0.05991 0.05992 0.06012 0.06018 0.06033 0.06060 0.06092 0.06167 0.06180 0.06256 0.06342 0.09554 0.09876 0.10120 0.11314 0.12395 0.12769 0.13519 0.13711 0.14264 0.14448 0.14846 0.15045 0.15398 0.15697 0.15719 0.15755 0.15882 0.15956 0.15990 0.15991 0.15997 0.16000 0.16001 0.16001 0.16001 0.16002 0.16006 0.16008 0.16015 0.16022 0.16023 0.16034 0.16054 0.16085 0.16102 0.16169 0.16284 0.16601 0.16637 0.19141 0.19317 0.19588 0.20086 0.20193 0.20305 0.20481 0.20681 0.21020 0.21095 0.21104 0.21227 0.21522 0.21760 0.26329 0.29073 0.31412 0.33358 0.33842 0.34032 0.34088 0.34182 0.34231 0.34272 0.34311 0.34322 0.34343 0.34346 0.34347 0.34350 0.34350 0.34352 0.34355 0.34358 0.34369 0.34370 0.34372 0.34377 0.34383 0.34387 0.34399 0.34418 0.34435 0.34512 0.34801 0.34921 0.35255 0.35649 0.36299 0.37077 0.38166 0.41007 0.46048 RFO step: Lambda=-2.34969001D-07. 1 2 3 0.00208238 0.00000388 0.00000000 0.00000369 0.00000009 0.00000009 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 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 3.66242 3.62715 3.61650 3.62846 3.66406 3.62792 3.62754 3.61645 3.66366 3.61646 3.62733 3.62818 2.82469 2.82384 2.82337 2.09257 2.11960 2.11943 2.09230 2.09237 2.11992 2.08853 2.08990 2.09155 2.09006 2.08892 2.08954 2.09000 2.09042 2.09017 2.09022 2.09004 2.09037 2.09135 2.08877 2.08984 2.08959 2.09012 2.08847 2.08948 2.09027 2.08868 2.08986 2.09145 2.08857 2.09023 2.09021 2.08993 1.98751 1.90070 1.85685 1.90327 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-1.10862 -1.01207 1.06959 3.04644 -3.08740 -1.00573 0.97111 -1.21687 0.90710 2.98832 0.90911 3.03309 -1.16888 3.00533 -1.15388 0.92733 -1.17800 0.90924 3.00245 2.92650 -1.26945 0.82375 0.85315 2.94039 -1.24959 3.09695 -1.09442 1.00459 -1.04299 1.04882 -3.13535 1.03904 3.13085 -1.05333 -3.07293 0.98572 -0.99043 1.13078 -1.09376 -3.06990 -0.99815 3.06050 1.08436 1.01527 3.10741 -1.08385 -3.12878 -1.03664 1.05529 -1.04558 1.04656 3.13850 2.98983 -1.21387 0.90890 0.93022 3.00971 -1.15071 -1.16529 0.91419 3.03696 3.06491 -1.11649 0.97171 -1.18627 0.91552 3.00372 0.88873 2.99052 -1.20447 -1.01075 1.06763 3.04341 1.11954 -3.08526 -1.10948 -3.08365 -1.00527 0.97051 3.06323 -1.11758 0.96809 0.88218 2.98456 -1.21296 -1.19224 0.91014 2.99581 0.91866 2.99965 -1.20490 3.04426 -1.15794 0.92070 -1.14180 0.93919 3.01783 -1.09335 1.00576 3.09862 3.13602 -1.04806 1.04480 1.05167 -3.13241 -1.03955 2.65641 0.60508 -1.41213 -1.42620 2.80566 0.78845 -1.43104 0.78234 2.79932 2.65276 -1.41705 0.59993 2.67268 0.62574 -1.39142 -1.41059 2.82565 0.80849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000017 0.009748 0.002082 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.536166e-07 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 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 8 9 10 6 11 12 13 7 14 15 16 5 6 7 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 1.9381 1.9194 1.9138 1.9201 1.9389 1.9198 1.9196 1.9137 1.9387 1.9137 1.9195 1.9199 1.4948 1.4943 1.4941 1.1073 1.1216 1.1216 1.1072 1.1072 1.1218 1.1052 1.1059 1.1068 1.106 1.1054 1.1057 1.106 1.1062 1.1061 1.1061 1.106 1.1062 1.1067 1.1053 1.1059 1.1058 1.106 1.1052 1.1057 1.1061 1.1053 1.1059 1.1067 1.1052 1.1061 1.1061 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 9 6 6 6 11 11 12 7 7 7 14 14 15 5 5 6 1 1 1 4 4 17 2 2 2 4 4 19 3 3 3 4 4 21 1 1 1 23 23 24 1 1 1 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 2 2 2 38 38 39 3 3 3 41 41 42 3 3 3 44 44 45 3 3 3 47 47 48 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 6 7 7 4 17 18 17 18 18 4 19 20 19 20 20 4 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 113.8759 108.9022 106.3896 109.0493 108.24 110.3443 106.3468 113.677 109.0374 108.3476 110.2736 109.1142 108.6809 114.0243 106.298 109.1861 110.3516 108.2547 111.7382 111.6868 111.837 115.607 105.1448 110.2366 108.2358 111.4029 105.5095 115.5951 110.1641 105.1661 111.4659 108.2692 105.4739 115.7648 104.8874 110.3195 108.1273 111.4503 105.552 111.6676 111.8716 109.577 108.3994 107.5506 107.5979 111.4091 109.7586 111.3163 108.0287 107.8811 108.3313 110.8432 111.195 111.2572 107.7521 107.7602 107.8752 111.2105 110.895 111.1911 107.7484 107.9005 107.7374 109.6425 111.7386 111.7145 107.5459 107.6304 108.3958 111.2308 111.3882 109.9212 107.9071 108.2944 107.9809 111.4369 111.2059 109.7833 107.919 108.3474 108.0347 111.7924 109.5813 111.7027 107.6286 108.4009 107.5614 111.1317 111.2608 110.892 107.9052 107.7435 107.7505 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 8 8 8 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 5 8 8 8 10 10 10 5 5 5 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 6 6 6 12 12 12 13 13 13 6 6 6 11 11 11 13 13 13 6 6 6 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 7 7 7 14 14 14 16 16 16 7 7 7 14 14 14 15 15 15 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 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 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 4 17 18 4 17 18 4 17 18 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 19 20 4 19 20 4 19 20 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 4 21 22 4 21 22 4 21 22 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 1 17 18 1 17 18 2 19 20 2 19 20 3 21 22 3 21 63.9917 -176.7192 -63.4518 -57.9354 61.3538 174.6212 -176.8663 -57.5772 55.6902 -69.8732 51.8262 171.0703 51.9726 173.6719 -67.084 172.0423 -66.2584 52.9858 -67.2512 52.3569 172.2837 167.9392 -72.4526 47.4742 49.176 168.7841 -71.2891 177.7161 -62.4455 57.8263 -59.5219 60.3166 -179.4117 59.7338 179.5723 -60.156 -176.0996 56.4438 -56.7607 64.7696 -62.687 -175.8915 -57.2049 175.3385 62.134 58.3108 178.1893 -61.9588 -179.1291 -59.2506 60.6012 -59.7703 60.1083 179.9601 171.5351 -69.3266 52.3066 53.5528 172.691 -65.6757 -66.533 52.6052 174.2385 175.6665 -63.908 55.7337 -67.9192 52.5062 172.1479 50.9731 171.3985 -68.9597 -57.9039 61.1601 174.3809 64.1371 -176.7989 -63.5781 -176.6776 -57.6136 55.6073 175.4009 -64.1424 55.3603 50.4627 170.9194 -69.5778 -68.407 52.0497 171.5524 52.5568 171.792 -69.1131 174.3194 -66.4453 52.6495 -65.5136 53.7217 172.8166 -62.4777 57.7916 177.7041 179.852 -59.8787 60.0339 60.4164 -179.3143 -59.4017 152.1303 34.553 -81.0116 -81.7473 160.6755 45.1108 -81.9835 44.8195 160.3959 151.9764 -81.2207 34.3558 153.1229 35.8523 -79.7256 -80.8088 161.9206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.39159999999987 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,4,1,2,3/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(14,15,16)/rA:49SiSiSiNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.886005 0.000000 4.871672 4.852392 0.000000 2.818418 2.818518 2.818499 0.000000 1.902453 3.200584 4.152451 1.483499 0.000000 4.152410 1.902422 3.179143 1.483457 2.422752 0.000000 3.179263 4.151122 1.902471 1.483526 2.422702 2.422654 0.000000 1.871928 6.144722 4.487843 3.517188 3.118317 4.904748 3.002095 0.000000 1.889981 5.110920 5.203128 3.425123 3.054328 4.750015 4.004227 3.050561 0.000000 1.873485 5.947370 6.679433 4.432369 3.125435 5.545504 4.886456 3.064915 3.045832 0.000000 6.704710 1.873607 5.875813 4.430541 4.922331 3.125754 5.540368 7.857615 6.973939 7.699868 0.000000 4.561953 1.872002 6.148380 3.549613 3.064560 3.118346 4.939277 6.136440 5.005018 5.032334 3.064917 0.000000 5.154691 1.889901 5.074160 3.391540 3.977194 3.053926 4.712712 6.459818 4.663980 6.357227 3.045767 3.050876 0.000000 5.108512 5.207698 1.889893 3.441643 4.760915 4.032930 3.054031 4.923452 4.728652 6.977675 6.361778 6.553932 4.713024 0.000000 6.124775 4.436642 1.871938 3.501783 4.893902 2.984772 3.118483 6.068701 6.491468 7.831973 4.863185 6.035348 4.891872 3.050517 0.000000 5.935087 6.656237 1.873557 4.432958 5.546559 4.875094 3.125483 4.964448 6.418265 7.659430 7.593022 7.853979 6.943998 3.046007 3.064893 0.000000 2.305089 2.823852 4.949838 2.141094 1.076177 2.759529 3.378621 3.914800 3.033195 3.123745 4.604636 2.263048 3.493054 5.317605 5.517374 6.481078 0.000000 2.505694 3.602357 4.527441 2.157764 1.095643 2.691450 2.723689 3.394498 4.013089 3.311145 5.089542 3.277787 4.763037 5.480111 5.121875 5.737422 1.784770 0.000000 4.534724 2.513955 3.579081 2.164451 2.729083 1.095140 2.702844 5.134957 5.476183 5.749219 3.335688 3.388650 4.018560 4.806935 3.217228 5.019442 3.185342 2.537305 0.000000 4.944113 2.264711 2.810850 2.136909 3.372494 1.071002 2.766487 5.535577 5.290556 6.472015 3.067603 3.883563 3.011638 3.551952 2.182564 4.566618 3.695740 3.720869 1.788815 0.000000 2.815341 4.941020 2.280929 2.137413 2.771589 3.373117 1.073703 2.215896 3.514031 4.585168 6.462651 5.582448 5.236377 2.985608 3.894883 3.122044 3.715340 3.203346 3.735877 3.698345 0.000000 3.563690 4.545445 2.508932 2.162032 2.691791 2.734036 1.095406 3.204323 4.771407 5.021900 5.772109 5.167002 5.452315 4.012489 3.417257 3.297921 3.724438 2.532168 2.556186 3.206095 1.790942 0.000000 2.514290 6.390345 4.064706 3.666339 3.664411 5.091832 2.984962 1.094098 3.053910 3.939069 8.090719 6.641313 6.460966 4.223837 5.810668 4.418758 4.449555 4.123628 5.464201 5.535274 1.964182 3.430509 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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2.536089 4.577817 5.736112 5.301094 4.103334 5.338828 5.418024 7.700383 7.245895 7.270925 4.913440 1.105706 3.265732 3.442339 6.444213 6.412200 6.289873 4.897764 4.285892 4.986836 4.305436 5.867808 5.969139 6.214738 4.441096 5.737406 8.093101 8.169004 8.225819 6.927641 7.865287 8.007584 7.932288 6.974056 7.990548 5.731303 4.482098 4.267492 0.000000 4.386462 5.974286 2.533249 3.915691 4.718264 5.063867 3.376041 3.628726 4.292703 6.240630 7.534446 6.931364 5.254465 1.106124 4.088177 3.303090 5.569331 5.331881 5.944203 4.972357 3.123252 4.371759 2.557512 4.188137 4.213122 5.265038 3.542227 4.507496 6.550569 6.663602 6.908644 7.427114 8.233992 8.151736 7.732926 6.444620 7.530198 6.128428 5.169773 4.398451 1.788489 0.000000 4.311983 4.511585 2.513153 3.224708 4.270307 4.041339 3.277874 4.350039 3.771860 6.215239 6.045478 5.591008 3.522230 1.105282 3.401621 4.094041 4.846836 5.121558 5.089772 3.950871 3.513270 4.331158 3.510859 5.038256 5.038204 4.481053 2.749008 4.260164 6.660172 6.793780 6.618242 5.965109 6.634119 6.789978 6.270210 5.212814 6.337384 4.368425 3.435245 2.696123 1.792659 1.789458 0.000000 6.761659 4.790149 2.546299 4.016087 5.427812 3.606691 3.421915 6.891558 7.140651 8.412780 5.066453 6.587929 4.888246 4.095212 1.105904 3.379409 5.938636 5.640273 4.089773 2.548024 4.387144 3.317618 6.270323 6.914367 7.933326 7.600276 6.352062 7.986618 9.257216 8.535276 8.682013 4.354183 5.980808 5.475752 7.307645 6.911428 6.916237 5.887756 4.211112 5.077032 4.319344 4.974103 4.378082 0.000000 7.203800 5.576092 2.516607 4.790262 6.260454 4.706708 4.166860 7.104899 7.248381 9.028464 6.066100 7.371294 5.032719 3.372006 1.106745 3.244147 6.839542 6.671563 5.457484 3.753390 4.930835 4.443746 6.267617 7.297427 8.029056 7.813119 6.303939 7.930915 9.728809 9.288331 9.382860 5.344293 6.810817 6.708170 8.006689 7.537679 7.911013 5.947560 4.185109 5.043621 3.146206 4.334292 3.806110 1.785846 0.000000 6.233045 3.827030 2.544601 3.628374 5.115584 3.255256 3.551390 6.591005 6.143616 7.986377 4.370835 5.658127 3.354195 3.288451 1.105224 4.083733 5.480951 5.671008 4.126084 2.356986 4.501942 3.941642 5.914296 6.898006 7.549028 6.518948 5.219323 6.965680 8.751311 8.337848 8.170287 3.760832 5.099252 5.092196 6.245895 5.906064 6.240426 4.302450 2.553046 3.541544 3.445627 4.344099 3.203715 1.793375 1.784531 0.000000 6.544864 6.924382 2.537889 4.736103 5.733582 5.220343 3.308826 5.814957 7.425366 8.099926 7.724877 8.337207 7.064191 4.110014 3.325160 1.106104 6.668455 5.611735 5.523101 4.610860 3.512298 3.078177 5.154030 5.486854 6.752643 8.220655 6.844098 8.017641 8.783733 7.973810 8.731957 7.257471 8.728325 7.968799 9.280506 8.329960 8.529266 8.154647 6.642859 6.789774 4.440153 4.332269 4.960681 3.219920 3.532670 4.368978 0.000000 5.737140 7.218162 2.539636 4.675886 5.466648 5.610016 3.269446 4.608112 6.559347 7.320762 8.390470 8.400278 7.135949 3.368298 4.084506 1.106089 6.514347 5.464897 6.067367 5.252835 2.963464 3.498321 3.826605 4.358838 5.394313 7.501339 6.043943 6.947336 7.822388 7.265209 8.101708 8.083106 9.337408 8.723165 9.367682 8.157314 8.675204 8.195199 6.866276 6.595506 3.781127 3.149574 4.337648 4.393712 4.272612 4.969756 1.788625 0.000000 6.944111 7.380486 2.534506 5.348539 6.468890 5.959934 4.067300 6.055962 7.440905 8.681168 8.306811 8.852027 7.043732 3.363751 3.312676 1.105944 7.404056 6.611281 6.539024 5.309355 4.185235 4.285572 5.148903 5.979496 6.853500 8.314848 6.707195 7.879326 9.223977 8.736337 9.356254 7.792736 9.196841 8.762030 9.712265 8.740611 9.245786 8.065863 6.511591 6.647968 3.294037 3.578064 4.394984 3.689073 3.062562 4.305160 1.786669 1.786737 0.000000 0.3194519 0.3172453 0.1906310 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= 245 245 245 245 245 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 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 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= 15225 NPrTT= 70557 LenC2= 13780 LenP2D= 40660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.75D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1398.24565281075 -1398.52166455963 -0.276011748887 -1399.04293739851 -0.521272838875 -1399.04101779935 0.001919599158 -1399.04647711985 -0.005459320501 -1399.04661138223 -0.000134262377 -1399.04661464995 -0.000003267719 -1399.04645704984 0.000157600104 -1399.04645853259 -0.000001482749 -1399.04645850026 0.000000032331 -1399.04645859942 -0.000000099154 -1399.04645860153 -0.000000002111 -1399.04645860178 -0.000000000258 -1399.04645860176 0.000000000025 -1399.04645860 14 1.394565475854e+03 -6.611116834241e+03 2.161619241596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209148 IEndB= 209148 NGot= 402653184 MDV= 402523427 LenX= 402523427 LenY= 402460486 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. 3.69501852e-03 3.07356773e-02 -4.36728421e-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 14 14 7 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 1 1 1 0.003725604 0.009258165 0.009451581 -0.011719085 -0.004422171 0.008491374 0.007333856 -0.008035891 0.008474546 0.000705540 0.000227389 -0.010186425 -0.019710387 0.015210642 0.012445459 -0.005540402 -0.028791624 0.013644982 0.026406754 0.009125494 0.012909107 -0.022143354 0.005381004 -0.005132120 0.000229591 0.000386637 -0.000914760 0.000671568 -0.004153925 -0.005847175 0.003395596 0.002956637 -0.005927832 0.005468887 -0.019190321 -0.004731264 -0.000380709 0.000190716 -0.001001588 0.000288173 -0.000611584 -0.000985526 0.016537822 0.017842719 -0.004700924 -0.003895962 0.001527327 -0.005939792 0.013723329 -0.014375902 0.000667566 0.002444215 -0.003526131 -0.014154139 0.001954490 0.004218785 -0.013573345 0.006608200 0.021994405 0.000750746 -0.020823381 -0.004627532 0.000717088 -0.005065776 -0.000220280 -0.013457101 0.003869315 0.004851018 0.002480485 0.003534490 0.003305270 -0.003252005 -0.009980408 0.000535929 -0.000751802 0.002233811 -0.006536595 0.004351249 0.005156880 0.003763551 0.002705203 -0.006825470 0.000674169 0.004462148 -0.006174611 0.001271523 0.002908942 -0.002718798 -0.001685897 -0.007847162 0.000520631 -0.007682636 0.001366428 0.006350833 0.004517780 0.001624162 0.001970803 -0.005846263 0.002963224 0.003101147 -0.001353310 -0.007649909 0.004241192 -0.008661268 -0.000905028 -0.006113981 0.000092373 0.002549430 -0.004445650 0.000843997 -0.003978376 0.003002752 -0.006220809 0.004427826 0.004144965 0.005421336 0.004695148 -0.005900698 0.002559884 0.002365870 0.004026012 0.005560227 0.004418761 -0.006826387 0.001555651 0.004382332 0.000537552 -0.006430391 0.002705186 0.001205260 -0.004725999 -0.003095063 0.005643654 0.008566748 -0.000535878 0.002000264 -0.005970398 0.002193398 -0.000067316 0.003087455 -0.007817474 -0.006882117 0.003436648 0.001363588 0.004181307 0.004705450 0.002868860 0.028791624 0.007763650 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1399.09439093484 -1399.09441085608 -0.000019921243 -1399.09441081839 0.000000037695 -1399.09441087955 -0.000000061164 -1399.09441087978 -0.000000000222 -1399.09441087990 -0.000000000123 -1399.09441087988 0.000000000017 -1399.09441088 7 1.393131533024e+03 -6.538416582239e+03 2.125971365254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 209148 IEndB= 209148 NGot= 402653184 MDV= 402523427 LenX= 402523427 LenY= 402460486 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 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 -65.426325 -65.426214 -65.426211 -13.987043 -9.893912 -9.893883 -9.893865 -9.867090 -9.866853 -9.866778 -9.865165 -9.865139 -9.865077 -9.861573 -9.861392 -9.861386 -5.047462 -5.047357 -5.047347 -3.457905 -3.457799 -3.457796 -3.457784 -3.457687 -3.457680 -3.457667 -3.457566 -3.457560 -0.815889 -0.643892 -0.643859 -0.637481 -0.610358 -0.610105 -0.604117 -0.602167 -0.602132 -0.602025 -0.600750 -0.600682 -0.517708 -0.419150 -0.419015 -0.417412 -0.388323 -0.388024 -0.378899 -0.361737 -0.361627 -0.357574 -0.356518 -0.356459 -0.352283 -0.352197 -0.351601 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10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|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 0.74954 1.22057 0.89618 1.08525 0.80358 0.28972 1.97445 1.97449 1.97505 0.01054 0.01060 0.01030 0.43399 0.43225 0.43824 0.12870 0.14310 0.12711 0.74954 1.22057 0.89618 1.08524 0.80347 0.29057 1.97426 1.97468 1.97503 0.01066 0.01047 0.01031 0.43172 0.43466 0.43788 0.12927 0.14261 0.12882 0.74954 1.22057 0.89618 1.08523 0.80334 0.29104 1.97471 1.97423 1.97504 0.01049 0.01063 0.01031 0.43397 0.43236 0.43804 0.14918 0.12401 0.12869 1.15944 0.83087 0.82436 0.77988 0.88148 0.88171 1.21826 0.03723 0.03585 0.42995 1.17431 0.81422 0.70495 0.83633 0.85896 0.88296 0.90839 0.15506 0.18669 0.24954 1.17431 0.81422 0.70477 0.83716 0.81394 0.92547 0.91103 0.10343 0.23541 0.25224 1.17431 0.81422 0.70493 0.83628 0.93855 0.80201 0.90966 0.25308 0.08668 0.25109 1.17418 0.81441 0.70222 0.83993 0.90804 0.93436 0.90239 0.25679 0.28237 0.23349 1.17417 0.81443 0.70229 0.83767 0.90970 0.90550 0.93316 0.22972 0.22960 0.28217 1.17418 0.81445 0.70273 0.82942 0.91989 0.91629 0.90848 0.25954 0.25226 0.23723 1.17418 0.81445 0.70273 0.82941 0.93159 0.90548 0.90774 0.28015 0.23246 0.23547 1.17418 0.81441 0.70214 0.84016 0.91768 0.92486 0.90229 0.25410 0.28444 0.23265 1.17417 0.81442 0.70238 0.83753 0.90769 0.90712 0.93327 0.23190 0.22499 0.28205 1.17417 0.81443 0.70240 0.83689 0.90531 0.90978 0.93306 0.22653 0.23155 0.28110 1.17418 0.81441 0.70222 0.83982 0.93765 0.90471 0.90241 0.29742 0.24072 0.23315 1.17418 0.81445 0.70273 0.82937 0.90388 0.93266 0.90825 0.22887 0.28273 0.23651 0.51298 0.23004 0.50585 0.27898 0.50595 0.27851 0.51309 0.22915 0.51315 0.22939 0.50582 0.27978 0.50447 0.25470 0.50354 0.26499 0.50320 0.25956 0.50403 0.27106 0.50243 0.24825 0.50327 0.26660 0.50297 0.26428 0.50331 0.26447 0.50344 0.26574 0.50340 0.26572 0.50296 0.26437 0.50330 0.26467 0.50321 0.25980 0.50443 0.25410 0.50354 0.26528 0.50325 0.26723 0.50406 0.27122 0.50271 0.24888 0.50328 0.26751 0.50404 0.27136 0.50252 0.24790 0.50350 0.26483 0.50318 0.25950 0.50453 0.25540 0.50335 0.26448 0.50340 0.26573 0.50298 0.26427 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 Si Si N 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 H H H 1.296338 1.294059 1.292430 -0.079027 -0.771397 -0.771989 -0.770809 -1.048166 -1.018410 -1.014475 -1.013663 -1.046915 -1.015521 -1.015208 -1.046698 -1.013640 0.256984 0.215168 0.215541 0.257760 0.257458 0.214394 0.240826 0.231469 0.237244 0.224916 0.249314 0.230129 0.232751 0.232217 0.230823 0.230879 0.232667 0.232022 0.236991 0.241472 0.231180 0.229519 0.224720 0.248411 0.229219 0.224600 0.249571 0.231672 0.237318 0.240062 0.232167 0.230879 0.232748 0.00000 7.12777663e-03 1.41731641e-03 -2.65723739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0181 0.0036 -0.6754 0.6757 -127.6733 -127.6524 -128.8885 0.0038 0.0134 -0.0026 0.3981 0.4190 -0.8171 0.0038 0.0134 -0.0026 -11.9297 -7.9526 -13.5013 10.7868 7.4578 6.5397 0.1444 -0.2374 6.5600 0.1091 -4092.5037 -4076.8032 -1013.6099 -6.5619 -40.4775 -6.3711 29.1588 -18.9767 6.0815 -1360.8113 -828.2239 -825.4157 -20.5482 14.1001 -3.5407 0 -1399.0944109 3.934E-9 2.238E-5 0.2959652,0.3115464,-0.6075116,0.0028069,0.0099823,-0.0019175 C01 [X(C12H33N1Si3)] 0.0071278 0.0014173 -0.2657237 @ -0.000042564 0.000054067 0.000009527 -0.000016920 0.000010776 -0.000046296 -0.000016259 -0.000041398 0.000030506 -0.000077328 -0.000050267 0.000060231 0.000036938 -0.000031805 0.000007708 0.000098767 -0.000046269 -0.000019556 -0.000001373 0.000074738 -0.000004809 -0.000026212 -0.000016643 0.000025956 0.000008155 0.000004629 0.000013341 -0.000010034 0.000026162 -0.000027729 -0.000005641 -0.000023536 -0.000012417 -0.000002138 0.000015335 0.000054485 0.000043092 -0.000005366 -0.000009277 0.000025125 0.000026857 -0.000019725 -0.000012820 0.000016000 0.000011218 -0.000005783 -0.000009352 -0.000014771 -0.000034742 0.000011745 0.000031841 0.000013341 -0.000012797 0.000000457 -0.000020450 0.000014268 -0.000009762 -0.000040403 0.000012987 0.000023590 0.000007048 -0.000014940 -0.000031840 0.000021458 0.000017176 0.000007405 0.000004543 0.000002166 -0.000008107 0.000007725 -0.000001836 0.000001510 0.000017653 -0.000007831 -0.000000525 -0.000013328 -0.000003241 -0.000009323 0.000015621 0.000007858 -0.000016073 0.000025220 -0.000005191 0.000019301 0.000002803 -0.000021223 0.000014054 -0.000010509 0.000000693 0.000021745 0.000012569 -0.000000387 0.000003424 -0.000017784 0.000005738 -0.000010102 -0.000005311 0.000012099 0.000003794 0.000021177 -0.000005649 0.000007177 0.000012322 -0.000000081 -0.000013571 0.000030718 0.000008274 -0.000027111 -0.000022477 -0.000003656 -0.000009286 -0.000004250 -0.000003864 -0.000000444 0.000006846 -0.000010641 -0.000008795 -0.000027222 0.000012014 0.000010634 0.000004064 -0.000001956 -0.000007316 0.000003416 0.000005354 -0.000010137 0.000004007 -0.000005547 0.000013667 -0.000009100 -0.000006893 -0.000015879 -0.000001826 -0.000012061 -0.000016872 0.000004410 -0.000008249 -0.000021436 0.000006181 0.000006159 0.000003919 -0.000000370 -0.000000910 -0.000007280 -0.000008356 0.000006490 0.000002949 242.39159999999987 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,4,1,2,3/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(14,15,16)/rA:49SiSiSiNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000138245 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C12H33NSi3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.39159999999987 0 1 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,4,1,2,3/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(14,15,16)/rA:49SiSiSiNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23616.inp" -scrdir="/scratch/" chk=000138245-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 000138245 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 28 28 14 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 1 1 1 27.9769284 27.9769284 27.9769284 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.000441 0.000087 0.100204 0.024750 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.556238e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1620.2192912961 250 552 250 77 77 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 0 242.39159999999987 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,4,1,2,3/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(14,15,16)/rA:49SiSiSiNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.909739 0.000000 4.924548 4.902674 0.000000 2.914541 2.914759 2.917025 0.000000 1.938071 3.554563 4.201327 1.494764 0.000000 4.195026 1.938939 3.544863 1.494309 2.474229 0.000000 3.550444 4.195426 1.938725 1.494062 2.473271 2.475093 0.000000 1.919406 6.315028 4.637586 3.757520 3.232892 5.235336 3.617756 0.000000 1.913767 4.689737 5.318761 3.573508 3.133964 4.648782 4.477462 3.121605 0.000000 1.920100 6.059377 6.734856 4.465426 3.089167 5.500574 5.151701 3.110945 3.147115 0.000000 6.725511 1.919811 6.032752 4.464115 5.159897 3.088768 5.497425 8.091172 6.604713 7.744193 0.000000 4.627986 1.919613 6.319950 3.761058 3.624561 3.230133 5.238104 6.396020 4.313601 5.233961 3.112991 0.000000 5.286868 1.913743 4.692505 3.569851 4.472449 3.137293 4.647609 6.448872 4.468863 6.732452 3.145508 3.123013 0.000000 4.717721 5.278793 1.913748 3.571015 4.659061 4.462823 3.130152 4.336369 4.513278 6.632690 6.703604 6.463774 4.460128 0.000000 6.335027 4.621132 1.919498 3.765712 5.242700 3.615248 3.236242 6.408044 6.493398 8.105704 5.197697 6.396544 4.333166 3.124319 0.000000 6.060647 6.718559 1.919948 4.464861 5.500263 5.150340 3.087723 5.230455 6.751986 7.735635 7.717836 8.093872 6.608386 3.147115 3.111186 0.000000 2.470567 3.060026 5.023127 2.120483 1.107341 2.522467 3.393751 4.122455 3.266878 3.176893 4.620788 2.680287 4.231168 5.410048 5.790797 6.465486 0.000000 2.553046 4.298151 4.565097 2.171648 1.121643 2.933203 2.646585 3.487863 4.105952 3.246508 5.658664 4.368932 5.431395 5.332699 5.638781 5.561055 1.774408 0.000000 4.561938 2.552764 4.287567 2.171974 2.646658 1.121557 2.936819 5.641673 5.321749 5.562808 3.251349 3.476836 4.108411 5.423071 4.354006 5.647402 2.572309 2.704902 0.000000 5.019150 2.471568 3.043369 2.120413 3.394067 1.107198 2.523401 5.784575 5.405047 6.466019 3.169307 4.120345 3.278140 4.213525 2.664757 4.605656 3.603502 3.761212 1.773807 0.000000 3.050756 5.016007 2.467317 2.118391 2.526597 3.396982 1.107236 2.667038 4.223411 4.611025 6.464476 5.787526 5.387429 3.256388 4.122275 3.171303 3.607373 2.588827 3.774740 3.604554 0.000000 4.279957 4.574031 2.554919 2.171760 2.921859 2.658353 1.121816 4.348928 5.427769 5.630911 5.577646 5.643711 5.337188 4.103713 3.494230 3.245406 3.755131 2.687659 2.715975 2.592237 1.774964 0.000000 2.544029 6.209286 3.856659 3.625388 3.553457 5.111700 3.271778 1.105204 3.279168 4.082460 7.966224 6.574637 6.092093 3.354461 5.679746 4.426593 4.505371 3.943128 5.679750 5.479714 2.371669 4.141787 0.000000 2.547301 6.743328 4.780968 3.999206 3.413835 5.416744 3.591663 1.105928 4.093197 3.386844 8.401936 6.883723 7.097010 4.864919 6.579231 5.068798 4.383091 3.306368 5.642662 5.925266 2.534206 4.067312 1.793363 0.000000 2.516503 7.184744 5.601635 4.784996 4.163352 6.254236 4.711802 1.106800 3.374508 3.237701 9.014147 7.092960 7.205364 5.050889 7.391160 6.108895 4.931785 4.434296 6.673126 6.835557 3.756228 5.452092 1.784436 1.785560 0.000000 2.535946 4.414625 6.051342 3.963050 3.411312 4.757696 5.113968 4.083214 1.106011 3.284520 6.266716 3.648071 4.311222 5.343284 7.007500 7.610045 3.168653 4.400759 5.362213 5.615584 5.009027 5.983254 4.341272 4.973132 4.320060 0.000000 2.512916 4.228223 4.559135 3.202914 3.257797 4.221655 4.051974 3.424434 1.105407 4.090206 6.129242 4.270155 3.676603 3.598622 5.614264 6.111881 3.486894 4.314229 5.073060 4.809634 3.965044 5.090878 3.226644 4.392934 3.843918 1.789400 0.000000 2.534493 5.755226 5.975279 4.561594 4.102544 5.713904 5.287822 3.237705 1.105738 3.465877 7.668254 5.331069 5.355835 4.921734 7.267653 7.258697 4.303997 4.984935 6.395919 6.420043 4.877077 6.270740 3.394293 4.297545 3.127830 1.787994 1.792603 0.000000 2.534005 6.935884 7.400181 5.347409 4.067960 6.466214 5.962243 3.312676 3.360475 1.105982 8.682304 6.053114 7.411497 7.070415 8.866001 8.331986 4.190765 4.285976 6.611275 7.402237 5.314393 6.524522 4.300856 3.699597 3.056440 3.541640 4.397659 3.318518 0.000000 2.538961 6.552982 6.933374 4.737847 3.311455 5.740026 5.219044 3.325045 4.110637 1.106205 8.121389 5.827685 7.413134 7.078214 8.344651 7.732117 3.517361 3.080636 5.622443 6.673334 4.615355 5.502886 4.370758 3.228388 3.522537 4.320189 4.958437 4.457420 1.786880 0.000000 2.539713 5.740960 7.235521 4.678737 3.271660 5.467591 5.611639 4.084269 3.370512 1.106070 7.333896 4.616116 6.549685 7.167124 8.412798 8.406242 2.970063 3.500939 5.462530 6.515659 5.258725 6.049800 4.968564 4.399524 4.267839 3.135065 4.324355 3.817338 1.786864 1.788352 0.000000 7.223949 2.538833 5.705018 4.676052 5.618812 3.274383 5.463473 8.394694 7.136272 8.412526 1.106098 4.085527 3.364666 6.505017 4.569050 7.300066 5.267269 6.076654 3.514655 2.965260 6.511504 5.484000 8.146538 8.666947 9.364842 6.934658 6.532992 8.183118 9.354557 8.751497 8.112825 0.000000 7.387769 2.534462 6.915508 5.347218 5.969655 4.068394 6.464815 8.847620 7.038063 8.337493 1.106002 3.313627 3.362494 7.388844 6.025904 8.661597 5.325071 6.550937 4.288328 4.187243 7.399996 6.626801 8.726128 9.243498 9.710319 6.570762 6.568232 8.058979 9.221046 8.802445 7.833394 1.786767 0.000000 6.932448 2.538625 6.519757 4.736005 5.230451 3.306304 5.734121 8.340699 7.058575 7.751198 1.106176 3.329857 4.109318 7.383675 5.778080 8.086163 4.625022 5.536092 3.080091 3.499886 6.675691 5.630024 8.328551 8.535707 9.284685 6.693996 6.715170 8.150478 8.749635 8.006799 7.287341 1.788638 1.786705 0.000000 5.583841 2.517525 7.186740 4.786380 4.716270 4.162624 6.255471 7.369511 5.013624 6.106303 3.246030 1.106693 3.372154 7.213934 7.092745 9.014735 3.768605 5.472373 4.428476 4.932006 6.834289 6.677768 7.520812 7.918647 8.006161 4.213711 4.942651 5.947736 6.841989 6.761905 5.397945 4.273716 3.063782 3.536865 0.000000 3.835246 2.545267 6.222829 3.623912 3.265347 3.546470 5.110263 5.657077 3.330811 4.412040 4.085389 1.105330 3.287064 6.121375 6.587792 7.975918 2.373612 4.141971 3.923879 4.503389 5.474549 5.671780 5.889982 6.249445 6.245832 2.574307 3.438009 4.302090 5.129999 5.144808 3.816695 4.970326 4.305837 4.373739 1.784398 0.000000 4.793687 2.545348 6.747778 4.009590 3.612329 3.410835 5.424837 6.591425 4.863012 5.097432 3.381836 1.105898 4.093504 7.115637 6.875365 8.403909 2.555983 4.103519 3.292996 4.376219 5.942142 5.644941 6.905288 6.931432 7.309881 4.219966 4.979065 5.886051 6.003449 5.525385 4.389488 4.395921 3.690877 3.225708 1.785819 1.793399 0.000000 5.986466 2.533327 5.763375 4.577839 5.313964 4.107555 5.726133 7.261464 4.926324 7.285808 3.433185 3.264593 1.105763 5.367695 5.333211 7.676191 4.918486 6.301658 4.986464 4.303258 6.423967 6.416880 6.946991 7.978809 7.929846 4.573886 4.209316 5.730629 7.899170 8.048604 6.985502 3.769107 3.284101 4.432798 3.145707 3.447292 4.317382 0.000000 5.976173 2.535663 4.349228 3.911665 5.068987 3.385199 4.701124 6.907465 5.262970 7.554610 3.307605 4.089177 1.106042 4.221718 3.618687 6.205837 4.986777 5.947139 4.383911 3.148851 5.538816 5.334376 6.407811 7.498907 7.715885 5.258989 4.353533 6.107623 8.248480 8.170612 7.463650 3.151798 3.584599 4.336329 4.338157 4.342889 4.974899 1.788333 0.000000 4.521886 2.514975 4.303426 3.230947 4.054700 3.291967 4.266424 5.577443 3.534601 6.073275 4.094529 3.396479 1.105170 3.734574 4.369707 6.202742 3.969530 5.102044 4.339967 3.545086 4.827126 5.130320 5.183978 6.320455 6.262815 3.527368 2.646969 4.352673 6.655180 6.817121 6.008126 4.338173 4.393157 4.962569 3.800180 3.197170 4.373696 1.792016 1.788692 0.000000 5.787419 5.972028 2.536089 4.577817 5.736111 5.301094 4.103334 5.338827 5.418024 7.700384 7.245896 7.270925 4.913440 1.105707 3.265731 3.442339 6.444214 6.412200 6.289873 4.897764 4.285893 4.986837 4.305436 5.867808 5.969138 6.214738 4.441097 5.737406 8.093101 8.169004 8.225820 6.927642 7.865288 8.007585 7.932289 6.974056 7.990548 5.731303 4.482099 4.267493 0.000000 4.386461 5.974285 2.533249 3.915691 4.718263 5.063867 3.376041 3.628724 4.292703 6.240629 7.534445 6.931363 5.254465 1.106124 4.088178 3.303090 5.569331 5.331880 5.944203 4.972357 3.123252 4.371759 2.557511 4.188136 4.213121 5.265038 3.542227 4.507495 6.550569 6.663602 6.908644 7.427114 8.233992 8.151736 7.732926 6.444620 7.530198 6.128428 5.169774 4.398451 1.788490 0.000000 4.311982 4.511585 2.513152 3.224707 4.270306 4.041339 3.277874 4.350038 3.771860 6.215238 6.045477 5.591008 3.522230 1.105282 3.401621 4.094041 4.846836 5.121557 5.089772 3.950870 3.513270 4.331158 3.510859 5.038255 5.038204 4.481053 2.749008 4.260163 6.660172 6.793780 6.618241 5.965109 6.634119 6.789978 6.270210 5.212814 6.337384 4.368425 3.435245 2.696123 1.792659 1.789458 0.000000 6.761659 4.790149 2.546299 4.016086 5.427811 3.606691 3.421915 6.891557 7.140652 8.412779 5.066452 6.587928 4.888246 4.095213 1.105904 3.379409 5.938636 5.640272 4.089773 2.548024 4.387144 3.317618 6.270323 6.914367 7.933325 7.600275 6.352062 7.986617 9.257216 8.535276 8.682012 4.354183 5.980808 5.475752 7.307645 6.911428 6.916237 5.887756 4.211112 5.077032 4.319344 4.974104 4.378082 0.000000 7.203799 5.576091 2.516607 4.790261 6.260453 4.706707 4.166860 7.104898 7.248381 9.028464 6.066100 7.371293 5.032719 3.372006 1.106744 3.244147 6.839542 6.671562 5.457484 3.753390 4.930835 4.443746 6.267617 7.297427 8.029055 7.813118 6.303939 7.930914 9.728809 9.288331 9.382860 5.344292 6.810817 6.708170 8.006688 7.537679 7.911013 5.947560 4.185109 5.043621 3.146206 4.334293 3.806110 1.785846 0.000000 6.233044 3.827029 2.544601 3.628373 5.115584 3.255256 3.551390 6.591005 6.143616 7.986377 4.370834 5.658126 3.354195 3.288451 1.105224 4.083732 5.480951 5.671007 4.126084 2.356986 4.501942 3.941642 5.914296 6.898005 7.549028 6.518948 5.219323 6.965680 8.751311 8.337848 8.170287 3.760833 5.099252 5.092196 6.245895 5.906064 6.240426 4.302450 2.553047 3.541544 3.445627 4.344099 3.203715 1.793376 1.784531 0.000000 6.544863 6.924382 2.537889 4.736102 5.733582 5.220343 3.308826 5.814957 7.425366 8.099926 7.724876 8.337206 7.064191 4.110014 3.325160 1.106103 6.668455 5.611734 5.523101 4.610859 3.512298 3.078178 5.154031 5.486854 6.752643 8.220655 6.844098 8.017641 8.783733 7.973810 8.731957 7.257470 8.728324 7.968799 9.280506 8.329960 8.529266 8.154646 6.642859 6.789774 4.440153 4.332269 4.960681 3.219920 3.532669 4.368977 0.000000 5.737140 7.218162 2.539636 4.675885 5.466648 5.610016 3.269446 4.608112 6.559348 7.320762 8.390470 8.400278 7.135949 3.368299 4.084506 1.106090 6.514347 5.464897 6.067368 5.252835 2.963465 3.498321 3.826605 4.358838 5.394313 7.501339 6.043944 6.947336 7.822389 7.265209 8.101708 8.083106 9.337408 8.723165 9.367682 8.157314 8.675204 8.195200 6.866277 6.595506 3.781127 3.149574 4.337648 4.393712 4.272612 4.969756 1.788625 0.000000 6.944111 7.380486 2.534506 5.348538 6.468890 5.959934 4.067301 6.055962 7.440906 8.681168 8.306810 8.852027 7.043732 3.363751 3.312676 1.105944 7.404057 6.611280 6.539024 5.309355 4.185236 4.285573 5.148903 5.979497 6.853500 8.314848 6.707196 7.879326 9.223977 8.736338 9.356254 7.792737 9.196841 8.762030 9.712265 8.740612 9.245786 8.065864 6.511591 6.647969 3.294037 3.578065 4.394984 3.689073 3.062562 4.305160 1.786668 1.786737 0.000000 C12H33NSi3 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 0 242.39159999999987 AuxInfo=1/0/N:8,9,10,11,12,13,14,15,16,5,6,7,4,1,2,3/E:(1,2,3,4,5,6,7,8,9)(10,11,12)(14,15,16)/rA:49SiSiSiNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s3s4;s1;s1;s1;s2;s2;s2;s3;s3;s3;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3194519 0.3172453 0.1906310 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= 15225 NPrTT= 70557 LenC2= 13780 LenP2D= 40660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.75D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 245 245 245 245 245 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1398.34409435037 -1398.59459714373 -0.250502793351 -1399.09150149309 -0.496904349364 -1399.08904529874 0.002456194354 -1399.09420776940 -0.005162470666 -1399.09431194644 -0.000104177043 -1399.09431548401 -0.000003537561 -1399.09436841001 -0.000052926004 -1399.09436885712 -0.000000447108 -1399.09436885303 0.000000004091 -1399.09436890373 -0.000000050699 -1399.09436890500 -0.000000001271 -1399.09436890526 -0.000000000259 -1399.09436890524 0.000000000016 -1399.09436891 14 1.393131702086e+03 -6.538416686228e+03 2.125971323941e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327072. IVT= 209572 IEndB= 209572 NGot= 939524096 MDV= 447103525 LenX= 447103525 LenY= 447040584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500131596. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 2.09D+02 2.85D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 7.83D+00 3.46D-01. 147 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.66D-02 9.62D-03. 147 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 2.97D-06 1.17D-04. 49 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 2.06D-10 1.12D-06. 3 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.17D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 640 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.724 -0.092 225.414 0.016 0.027 185.993 335.808 -0.163 335.562 0.010 0.075 321.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4649.300S 2017-07-12T18:33:03.000+02:00 -65.42633 -65.42623 -65.42619 -13.98703 -9.89392 -9.89389 -9.89385 -9.86710 -9.86686 -9.86677 -9.86515 -9.86515 -9.86508 -9.86157 -9.86139 -9.86138 -5.04747 -5.04736 -5.04734 -3.45791 -3.45780 -3.45780 -3.45778 -3.45769 -3.45768 -3.45767 -3.45757 -3.45755 -0.81589 -0.64389 -0.64386 -0.63748 -0.61036 -0.61010 -0.60412 -0.60217 -0.60213 -0.60202 -0.60075 -0.60068 -0.51771 -0.41915 -0.41901 -0.41741 -0.38833 -0.38802 -0.37890 -0.36174 -0.36163 -0.35757 -0.35652 -0.35646 -0.35228 -0.35220 -0.35160 -0.34315 -0.34286 -0.34082 -0.33771 -0.33595 -0.33545 -0.33533 -0.33332 -0.32792 -0.32772 -0.31959 -0.31926 -0.26688 -0.25724 -0.25666 -0.25661 -0.25362 -0.25224 -0.25219 -0.24323 -0.24284 -0.14441 0.03648 0.04787 0.06120 0.06183 0.06225 0.07240 0.07273 0.07797 0.08489 0.08551 0.09752 0.09773 0.09937 0.11629 0.11961 0.12015 0.12401 0.12422 0.12583 0.13340 0.13388 0.14724 0.15042 0.15124 0.15939 0.15991 0.16660 0.16711 0.17189 0.17671 0.17915 0.17978 0.18770 0.19242 0.19358 0.19386 0.19775 0.20814 0.20946 0.21291 0.22027 0.22093 0.22258 0.22974 0.23059 0.23153 0.23593 0.23669 0.24827 0.25128 0.25740 0.25745 0.27962 0.28083 0.28416 0.29137 0.29171 0.30512 0.30601 0.31727 0.31852 0.32347 0.32452 0.33910 0.33957 0.34175 0.35468 0.35561 0.35792 0.39267 0.39440 0.39662 0.41818 0.41937 0.41977 0.43463 0.44698 0.44936 0.46956 0.48506 0.48577 0.48922 0.51954 0.51983 0.53115 0.53803 0.53849 0.54340 0.54408 0.54449 0.55690 0.59814 0.59943 0.63212 0.66594 0.66608 0.75948 0.85652 0.85703 0.86308 0.88563 0.88715 0.88876 0.89415 0.90856 0.90872 0.94446 0.97357 0.97396 0.98556 0.98718 1.00046 1.03504 1.03562 1.03715 1.04147 1.05259 1.05362 1.07503 1.08743 1.08890 1.10073 1.10165 1.11275 1.11764 1.11848 1.12098 1.13187 1.13247 1.15041 1.16640 1.18122 1.18159 1.22226 1.22401 1.23136 1.24403 1.24734 1.27657 1.28668 1.29773 1.37532 1.47467 1.47601 1.55007 5.00832 5.02250 5.02396 5.02981 5.04885 5.04952 5.05094 5.06582 5.06712 5.61546 5.62531 5.62580 22.57843 22.59780 22.60249 22.60289 22.61453 22.61531 22.61569 22.62771 22.62826 22.63294 22.63342 22.63584 31.56478 142.96904 142.98204 142.98254 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 Si Si N 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 H H H 1.296143 1.294314 1.292662 -0.079036 -0.771361 -0.771831 -0.771136 -1.048158 -1.018206 -1.014348 -1.013817 -1.046972 -1.015575 -1.015213 -1.046753 -1.013652 0.256956 0.215213 0.215484 0.257703 0.257548 0.214421 0.240817 0.231458 0.237234 0.224901 0.249259 0.230092 0.232738 0.232196 0.230812 0.230922 0.232709 0.232060 0.236988 0.241447 0.231169 0.229522 0.224716 0.248409 0.229205 0.224567 0.249555 0.231712 0.237350 0.240089 0.232140 0.230834 0.232714 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 Si Si Si N C C C C C C C C C C C C 1.296143 1.294314 1.292662 -0.079036 -0.299192 -0.298644 -0.299167 -0.338650 -0.313955 -0.318602 -0.318126 -0.337369 -0.312928 -0.311885 -0.337602 -0.317964 0.00000 -4.59448449e-03 -2.06372471e-04 -2.65775077e-01 2.25723923e+02 -9.16747595e-02 2.25413687e+02 1.58403268e-02 2.74674269e-02 1.85992557e+02 -8.6724 -7.4748 -5.1052 -0.0010 0.0008 0.0016 20.3193 26.6707 34.1814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1473 26.5759 33.4856 47.4146 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