Gaussian 09 GINC-KIMIK2031 CBGUSER 000141529 EM64L-G09RevD.01 14-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 230.25169999999986 0 1 AuxInfo=1/0/N:14,7,8,9,11,12,13,15,10,6,3,4,5,1,2/E:(2,3,4)(5,6,7)(11,12,13)/rA:34SSiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s2;s3s7;s4s8;s5s9;s10;s1s14;s10;s10;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6708.inp" -scrdir="/scratch/" chk=000141529.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 000141529 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 32 28 16 16 16 14 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 31.9720718 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 34 3 4 5 10 11 12 13 7 8 9 11 18 19 12 20 21 13 22 23 14 16 17 24 25 26 27 28 29 15 30 31 32 33 1.8169 1.341 1.6789 1.679 1.6788 1.8671 1.4253 1.4253 1.4254 1.46 1.46 1.4599 1.5375 1.0976 1.0972 1.5376 1.0976 1.0971 1.5375 1.0976 1.0971 1.5352 1.0963 1.0964 1.097 1.0974 1.0971 1.0973 1.097 1.0972 1.5299 1.0986 1.0985 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 3 3 3 4 4 5 2 2 2 7 7 8 6 6 6 11 11 18 6 6 6 12 12 20 6 6 6 13 13 22 2 2 2 14 14 16 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 10 10 10 15 15 30 1 1 1 14 14 32 1 2 2 2 2 2 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 34 4 5 10 5 10 10 11 12 13 8 9 9 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 16 17 16 17 17 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 96.5979 108.3083 108.2979 110.6144 108.3085 110.6159 110.611 120.0075 120.0065 120.0093 117.5859 117.5837 117.5759 117.342 107.1236 110.0175 107.2018 109.2942 105.1118 117.3368 107.1234 110.0236 107.205 109.2867 105.1166 117.3502 107.1334 110.0265 107.1972 109.2828 105.0982 115.1592 108.6076 108.3799 108.8994 108.9152 106.5402 113.8962 105.9208 111.3083 107.4446 112.441 105.138 113.8979 105.9156 111.3072 107.4468 112.4465 105.1336 113.8989 105.9133 111.2913 107.4557 112.4528 105.1367 113.831 109.0229 109.2549 108.9113 109.0715 106.4909 113.2419 108.1573 107.7722 109.9802 109.9237 107.5803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 4 5 10 3 5 10 3 4 10 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 2 16 16 16 17 17 17 10 10 10 30 30 30 31 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 14 32 33 11 11 11 12 12 12 13 13 13 14 16 17 14 16 17 14 16 17 7 24 25 8 26 27 9 28 29 11 18 19 11 18 19 12 20 21 12 20 21 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 15 30 31 15 30 31 15 30 31 1 32 33 1 32 33 1 32 33 -61.3782 60.7766 176.8116 96.5491 -20.7039 -142.071 -20.6932 96.5529 -142.0722 96.563 -20.6898 -142.0677 -179.9966 57.6095 -57.757 -59.9906 177.6156 62.2491 60.0135 -62.3803 -177.7468 -76.8503 165.2871 51.5369 -76.8548 165.2824 51.5407 -76.8432 165.2841 51.5478 -101.4793 138.0114 24.272 48.0891 -72.4203 173.8403 48.0917 -72.4182 173.8338 -101.479 138.0111 24.263 -101.4614 138.0221 24.2889 48.11 -72.4065 173.8603 66.6578 -176.3598 -61.1494 -172.8739 -55.8915 59.3189 -59.4499 57.5324 172.7428 66.6577 -176.3639 -61.1544 -172.8752 -55.8968 59.3127 -59.4477 57.5307 172.7402 66.6349 -176.3832 -61.1613 -172.8821 -55.9002 59.3217 -59.4819 57.5 172.7219 178.6375 56.8301 -59.1773 -59.1253 179.0673 63.0599 56.6859 -65.1215 178.8711 -177.5485 61.3193 -56.9509 -55.6793 -176.8115 64.9183 60.1652 -60.967 -179.2372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 9316 NPrTT= 44921 LenC2= 8403 LenP2D= 26838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.12D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00233 0.00243 0.00307 0.00372 0.00743 0.00798 0.00810 0.01773 0.02793 0.02816 0.03646 0.03716 0.03975 0.04093 0.04294 0.04566 0.04815 0.04849 0.04965 0.05152 0.05215 0.05316 0.05505 0.05687 0.05706 0.06061 0.06083 0.07049 0.07369 0.08117 0.08282 0.08325 0.08822 0.08858 0.08876 0.09356 0.09900 0.11281 0.11327 0.11500 0.11606 0.11657 0.11688 0.12033 0.12285 0.12385 0.12435 0.12578 0.13965 0.15567 0.16043 0.16280 0.18629 0.19122 0.19372 0.20562 0.20760 0.21127 0.21437 0.21826 0.22088 0.23294 0.24700 0.26573 0.27921 0.28320 0.29043 0.29309 0.29688 0.33699 0.33843 0.33871 0.33954 0.33961 0.33981 0.33993 0.34002 0.34005 0.34014 0.34017 0.34042 0.34090 0.34109 0.34171 0.34246 0.34325 0.34406 0.34701 0.34813 0.37450 0.37926 0.37986 0.40007 0.40467 0.43743 RFO step: Lambda=-8.87326894D-08. 1 2 0.00097928 0.00000076 0.00000060 0.00000012 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 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 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 3.59792 2.61990 3.33150 3.32814 3.33073 3.58063 2.73932 2.73720 2.73723 2.81075 2.81098 2.81082 2.92443 2.09822 2.08676 2.92512 2.09811 2.08640 2.92581 2.09824 2.08703 2.92916 2.09277 2.09212 2.08713 2.09863 2.08721 2.09904 2.08735 2.09895 2.90552 2.08934 2.09349 2.08580 2.08615 1.67228 2.03633 2.04128 1.75378 2.02927 1.76331 1.75567 2.14609 2.14946 2.15185 2.01513 2.01799 2.01557 1.88343 1.96026 1.88164 1.94550 1.90117 1.89015 1.88366 1.95948 1.88292 1.94500 1.90167 1.88952 1.88330 1.95934 1.88366 1.94469 1.90247 1.88886 1.98619 1.87609 1.87841 1.92702 1.92771 1.86338 1.91919 1.88278 1.91626 1.92778 1.92998 1.88699 1.91908 1.88367 1.91652 1.92713 1.93002 1.88658 1.91921 1.88353 1.91715 1.92634 1.93028 1.88649 1.94344 1.92006 1.90672 1.91072 1.91384 1.86750 1.98045 1.88498 1.81037 1.94705 1.94302 1.89102 -1.06362 1.10434 3.10868 1.54240 -0.97451 -2.85404 -0.97769 1.54355 -2.85884 1.53369 -0.98575 -2.87107 -3.10618 1.03740 -0.96401 -1.01041 3.13317 1.13176 1.07843 -1.06117 -3.06258 -0.70472 -2.80812 1.42253 -0.70270 -2.80580 1.42470 -0.69476 -2.79689 1.43345 -2.47278 1.65912 -0.42182 1.38117 -0.77012 -2.85105 1.38236 -0.76795 -2.84847 -2.47059 1.66229 -0.41824 -2.47353 1.66008 -0.42003 1.38060 -0.76898 -2.84908 0.80032 2.87634 -1.31875 2.96056 -1.24660 0.84150 -1.23799 0.83803 2.92612 0.79510 2.87175 -1.32425 2.95419 -1.25234 0.83485 -1.24513 0.83152 2.91871 0.79343 2.86949 -1.32695 2.95192 -1.25521 0.83153 -1.24790 0.82816 2.91490 -3.13008 1.03153 -1.01359 -1.01871 -3.14028 1.09778 1.03820 -1.08337 -3.12849 -3.12492 1.02437 -1.09045 -0.99792 -3.13181 1.03655 1.04593 -1.08796 3.08040 0.00003 -0.00001 0.00008 0.00004 0.00007 0.00000 0.00004 0.00005 0.00009 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 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0.00017 0.00021 0.00020 0.00021 -0.00027 -0.00026 -0.00041 -0.00023 -0.00023 -0.00037 -0.00025 -0.00024 -0.00039 3.59813 2.61989 3.33200 3.32849 3.33111 3.58068 2.73950 2.73743 2.73753 2.81071 2.81097 2.81079 2.92435 2.09825 2.08677 2.92502 2.09812 2.08642 2.92565 2.09826 2.08705 2.92915 2.09276 2.09212 2.08714 2.09860 2.08721 2.09901 2.08734 2.09893 2.90550 2.08937 2.09347 2.08579 2.08613 1.67219 2.03661 2.04122 1.75354 2.02926 1.76320 1.75570 2.14597 2.14937 2.15165 2.01508 2.01798 2.01555 1.88356 1.96020 1.88165 1.94532 1.90136 1.89007 1.88372 1.95935 1.88298 1.94487 1.90191 1.88944 1.88331 1.95928 1.88368 1.94460 1.90266 1.88880 1.98625 1.87605 1.87830 1.92713 1.92769 1.86337 1.91928 1.88274 1.91610 1.92780 1.92995 1.88712 1.91912 1.88357 1.91636 1.92718 1.93007 1.88671 1.91926 1.88342 1.91701 1.92639 1.93029 1.88662 1.94345 1.92008 1.90670 1.91071 1.91385 1.86748 1.98039 1.88496 1.81030 1.94713 1.94301 1.89110 -1.06496 1.10305 3.10743 1.54170 -0.97553 -2.85493 -0.97827 1.54326 -2.85917 1.53346 -0.98640 -2.87160 -3.10785 1.03558 -0.96574 -1.01191 3.13153 1.13020 1.07690 -1.06285 -3.06418 -0.70382 -2.80727 1.42335 -0.70216 -2.80527 1.42522 -0.69432 -2.79647 1.43385 -2.47315 1.65891 -0.42189 1.38090 -0.77022 -2.85102 1.38220 -0.76790 -2.84829 -2.47085 1.66224 -0.41815 -2.47386 1.65989 -0.42013 1.38038 -0.76905 -2.84907 0.80018 2.87621 -1.31872 2.96033 -1.24682 0.84143 -1.23832 0.83771 2.92596 0.79497 2.87155 -1.32423 2.95386 -1.25275 0.83466 -1.24549 0.83109 2.91850 0.79350 2.86950 -1.32675 2.95186 -1.25533 0.83160 -1.24796 0.82804 2.91497 -3.12999 1.03161 -1.01349 -1.01854 -3.14013 1.09795 1.03841 -1.08317 -3.12828 -3.12519 1.02412 -1.09085 -0.99816 -3.13204 1.03618 1.04568 -1.08820 3.08002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.007266 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.551535e-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 1 1 2 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 34 3 4 5 10 11 12 13 7 8 9 11 18 19 12 20 21 13 22 23 14 16 17 24 25 26 27 28 29 15 30 31 32 33 1.9039 1.3864 1.763 1.7612 1.7625 1.8948 1.4496 1.4485 1.4485 1.4874 1.4875 1.4874 1.5475 1.1103 1.1043 1.5479 1.1103 1.1041 1.5483 1.1103 1.1044 1.55 1.1074 1.1071 1.1045 1.1105 1.1045 1.1108 1.1046 1.1107 1.5375 1.1056 1.1078 1.1038 1.1039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 15 3 3 3 4 4 5 2 2 2 7 7 8 6 6 6 11 11 18 6 6 6 12 12 20 6 6 6 13 13 22 2 2 2 14 14 16 3 3 3 7 7 24 4 4 4 8 8 26 5 5 5 9 9 28 10 10 10 15 15 30 1 1 1 14 14 32 1 2 2 2 2 2 2 3 4 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 34 4 5 10 5 10 10 11 12 13 8 9 9 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 16 17 16 17 17 7 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 15 30 31 30 31 31 14 32 33 32 33 33 95.8147 116.6733 116.9567 100.4844 116.2687 101.0304 100.5925 122.9621 123.155 123.2919 115.4583 115.6224 115.4836 107.9125 112.3145 107.8099 111.4687 108.9291 108.2975 107.9255 112.2697 107.8836 111.4404 108.9575 108.2614 107.9053 112.2619 107.9258 111.4226 109.0034 108.2235 113.8005 107.4918 107.6248 110.41 110.4499 106.7638 109.9614 107.8756 109.7938 110.4534 110.5796 108.1168 109.9551 107.9264 109.8086 110.4166 110.5818 108.0931 109.9624 107.9181 109.8443 110.3711 110.5972 108.0879 111.3509 110.0112 109.2473 109.476 109.6551 106.9997 113.4713 108.0012 103.7267 111.5579 111.3269 108.3474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 4 5 10 3 5 10 3 4 10 3 3 3 4 4 4 5 5 5 2 2 2 2 2 2 2 2 2 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 2 2 2 16 16 16 17 17 17 10 10 10 30 30 30 31 31 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 15 15 15 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 14 32 33 11 11 11 12 12 12 13 13 13 14 16 17 14 16 17 14 16 17 7 24 25 8 26 27 9 28 29 11 18 19 11 18 19 12 20 21 12 20 21 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 4 26 27 4 26 27 4 26 27 5 28 29 5 28 29 5 28 29 15 30 31 15 30 31 15 30 31 1 32 33 1 32 33 1 32 -60.9407 63.2743 178.1141 88.3732 -55.8356 -163.5243 -56.0175 88.4387 -163.7996 87.8742 -56.4794 -164.5002 -177.9713 59.4385 -55.2336 -57.8924 179.5174 64.8452 61.7894 -60.8008 -175.473 -40.3773 -160.8935 81.5051 -40.2615 -160.7603 81.6292 -39.807 -160.2498 82.1309 -141.6796 95.0606 -24.1683 79.1353 -44.1245 -163.3533 79.2036 -44.0002 -163.2055 -141.5541 95.2421 -23.9632 -141.7227 95.1153 -24.0659 79.1027 -44.0593 -163.2405 45.8548 164.8022 -75.5588 169.6278 -71.4249 48.2142 -70.9318 48.0156 167.6546 45.5557 164.539 -75.8738 169.2629 -71.7538 47.8334 -71.3405 47.6428 167.23 45.4604 164.4098 -76.0288 169.1323 -71.9183 47.6431 -71.4995 47.4499 167.0113 -179.3406 59.1023 -58.0744 -58.3679 -179.925 62.8983 59.4846 -62.0725 -179.2492 -179.0449 58.6924 -62.4779 -57.1768 -179.4396 59.3901 59.9273 -62.3355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.25169999999986 AuxInfo=1/0/N:14,7,8,9,11,12,13,15,10,6,3,4,5,1,2/E:(2,3,4)(5,6,7)(11,12,13)/rA:34SSiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s2;s3s7;s4s8;s5s9;s10;s1s14;s10;s10;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.666862 0.000000 7.075055 1.678871 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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 H 1S 2S 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 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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 0.74099 1.22744 0.97628 1.00988 1.06715 0.87120 1.80298 1.79785 1.79751 0.21065 0.21134 0.21083 0.75434 0.69049 0.69487 0.76368 0.57229 0.58642 0.74953 1.22057 0.89654 1.08354 0.82828 0.10599 1.97808 1.97280 1.97223 0.00815 0.01216 0.01264 0.48492 0.38937 0.37819 0.18409 0.10948 0.11630 1.13217 0.85970 0.91549 0.93077 1.06409 1.21150 1.21425 0.30966 0.44418 0.46586 1.13216 0.85970 0.91462 0.93340 1.08761 1.24567 1.15653 0.35547 0.48937 0.38169 1.13216 0.85969 0.91495 0.93220 1.19206 1.09439 1.20333 0.44292 0.33801 0.44346 1.15915 0.83118 0.81448 0.66081 1.23827 0.93992 0.90577 0.43422 0.06989 0.02810 1.17430 0.81421 0.73464 0.60446 0.90847 0.79427 0.95016 0.15329 0.06339 0.21172 1.17430 0.81421 0.73470 0.60470 0.90999 0.91259 0.83036 0.16015 0.17747 0.09057 1.17430 0.81421 0.73469 0.60428 0.88492 0.92489 0.84301 0.09815 0.19451 0.13547 1.17414 0.81430 0.70132 0.78657 0.91223 0.90106 0.92685 0.20952 0.18106 0.24311 1.17437 0.81417 0.74636 0.58404 0.75907 0.95710 0.89098 0.03949 0.18718 0.13973 1.17437 0.81417 0.74661 0.58371 0.75029 0.96947 0.88709 0.05953 0.16585 0.13778 1.17437 0.81417 0.74647 0.58326 0.83619 0.78990 0.98061 0.06393 0.09958 0.20918 1.17428 0.81425 0.72336 0.58779 0.83774 0.88756 0.94175 -0.01182 0.15556 0.16298 1.17426 0.81419 0.71385 0.79818 0.85158 0.86620 0.95805 0.10442 0.14549 0.33080 0.50902 0.24560 0.50863 0.24478 0.51911 0.25730 0.51767 0.25782 0.51908 0.25700 0.51772 0.25772 0.51906 0.25698 0.51771 0.25803 0.51962 0.26469 0.51827 0.26492 0.51955 0.26436 0.51827 0.26493 0.51969 0.26499 0.51828 0.26340 0.51333 0.24542 0.51592 0.26566 0.51456 0.22601 0.51297 0.21793 0.51494 0.39513 3.3400 -0.0818 0.9010 3.4604 -117.4588 -104.4077 -102.6532 4.0892 -5.0630 2.2235 -9.2855 3.7655 5.5200 4.0892 -5.0630 2.2235 269.7167 1.5042 -8.7898 52.7740 -37.3903 26.5858 53.8821 -3.3975 8.8817 -14.4732 -6734.8217 -831.3823 -672.1360 167.8638 -127.2700 108.7328 -1.4212 3.3074 -0.0523 -1042.1129 -987.2493 -238.3280 63.4263 -8.4527 42.7208 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.25169999999986 AuxInfo=1/0/N:14,7,8,9,11,12,13,15,10,6,3,4,5,1,2/E:(2,3,4)(5,6,7)(11,12,13)/rA:34SSiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s2;s3s7;s4s8;s5s9;s10;s1s14;s10;s10;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.770030 0.000000 7.082009 1.762952 0.000000 5.832991 1.761176 2.999552 0.000000 5.880834 1.762546 3.005285 2.992657 0.000000 7.935560 2.428071 2.724474 2.721868 2.721053 0.000000 8.859519 3.106789 2.455170 3.550512 3.777257 1.487383 0.000000 7.991422 3.108058 3.777354 2.454472 3.547482 1.487507 2.515369 0.000000 8.199786 3.108784 3.555345 3.774828 2.454898 1.487423 2.517571 2.515755 0.000000 4.284454 1.894788 2.813169 2.822928 2.815065 4.322842 4.862010 4.867542 4.863096 0.000000 8.437227 2.826689 1.449587 3.875292 3.609455 2.454200 1.547543 3.721531 3.164927 4.205471 0.000000 7.176626 2.826676 3.606105 1.448463 3.869859 2.454798 3.163645 1.547905 3.721517 4.214624 4.014383 0.000000 6.981791 2.829730 3.881006 3.603380 1.448478 2.454715 3.723690 3.162835 1.548273 4.210143 4.016575 4.012219 0.000000 2.884595 2.891943 4.242914 3.249230 3.283296 5.149527 5.990274 5.397434 5.537387 1.550045 5.569568 4.684839 4.541948 0.000000 1.903937 4.275944 5.355621 4.656393 4.664010 6.625392 7.352236 6.905193 7.001349 2.549911 6.751169 6.088652 5.969564 1.537538 0.000000 4.593224 2.465375 2.958605 3.785853 2.973663 4.770969 5.185517 5.567943 5.093880 1.107446 4.260510 5.114141 4.417742 2.196895 2.792687 0.000000 4.588166 2.467024 2.922150 3.023280 3.779213 4.777420 5.078840 5.223932 5.563422 1.107103 4.369924 4.319537 5.118284 2.197147 2.802029 1.777462 0.000000 9.871243 4.120458 3.419120 4.578604 4.503004 2.167777 1.110332 3.097828 2.718395 5.893298 2.210314 4.037407 4.168956 7.006933 8.382629 6.132091 6.155093 0.000000 9.022896 3.448892 2.789380 3.436257 4.475192 2.106286 1.104266 2.531129 3.420327 5.090735 2.173251 2.785700 4.525113 6.201362 7.528560 5.569059 5.100008 1.795025 0.000000 9.057778 4.120065 4.499721 3.417541 4.576205 2.167290 2.713751 1.110274 3.099051 5.897781 4.164047 2.210233 4.037699 6.480303 7.974673 6.584294 6.167026 2.981542 2.528151 0.000000 7.752583 3.454761 4.479921 2.792620 3.435515 2.107208 3.419074 1.104076 2.532229 5.099809 4.525344 2.173797 2.786576 5.349283 6.878447 5.800462 5.619121 3.899237 3.603493 1.794416 0.000000 9.019665 4.121444 4.582901 4.498333 3.417639 2.167171 3.099876 2.714503 1.110341 5.894955 4.038722 4.164630 2.210383 6.453130 7.945031 6.174626 6.588339 2.986469 3.900787 2.983899 2.528437 0.000000 8.663485 3.454433 3.445003 4.477157 2.795228 2.107928 2.536311 3.420114 1.104410 5.091750 2.790711 4.526231 2.174961 5.957694 7.329204 5.105077 5.773946 2.535338 3.608279 3.900765 3.605008 1.794311 0.000000 9.141380 3.712353 2.074609 4.621580 4.668208 3.408418 2.193004 4.526123 4.203610 4.860889 1.104460 4.669053 5.120420 6.315455 7.378813 4.873296 4.809435 2.632928 2.442903 4.808679 5.436032 4.992906 3.765642 0.000000 8.682853 3.252473 2.103547 4.576121 3.513512 2.843918 2.199185 4.287235 3.006374 4.545504 1.110546 4.817342 3.811570 5.864923 7.015727 4.373218 4.897513 2.492505 3.092892 4.757075 4.917879 3.880061 2.285841 1.793307 0.000000 7.230504 3.711553 4.664509 2.074323 4.612521 3.408159 4.202581 2.192886 4.524424 4.870668 5.118301 1.104503 4.663615 5.044401 6.391396 5.858460 4.949890 4.991843 3.761868 2.634528 2.440914 4.807833 5.435482 5.753545 5.907030 0.000000 7.789635 3.254355 3.510888 2.102923 4.575119 2.847430 3.008086 2.199696 4.290192 4.557474 3.812432 1.110763 4.818475 5.258607 6.558122 5.416503 4.424494 3.880664 2.283741 2.490370 3.092907 4.759686 4.922496 4.221553 4.778363 1.793248 0.000000 7.357830 3.712702 4.623147 4.661302 2.074283 3.407550 4.526250 4.202295 2.192684 4.861298 4.667207 5.116273 1.104575 5.121897 6.428494 4.861244 5.849230 4.812507 5.434602 4.993064 3.763561 2.635143 2.440353 5.751106 4.216264 5.748472 5.908152 0.000000 6.809176 3.262125 4.586985 3.513224 2.103351 2.848872 4.292486 3.008864 2.200183 4.561054 4.823177 3.812612 1.110718 4.583466 6.043290 4.963496 5.447739 4.762960 4.921391 3.882180 2.285884 2.489629 3.093701 5.913230 4.779760 4.217712 4.780735 1.793213 0.000000 3.043431 3.080192 4.554924 2.795241 3.672772 5.103145 6.017379 5.043088 5.654500 2.190429 5.841608 4.143369 4.740060 1.105630 2.172558 3.109740 2.550694 7.056409 6.076929 6.084855 4.960171 6.471348 6.241422 6.581627 6.285343 4.297679 4.762377 5.465284 4.562680 0.000000 3.071346 3.059980 4.562058 3.590456 2.815022 5.075709 6.087492 5.378564 5.170955 2.182209 5.741863 4.949466 3.951433 1.107825 2.176499 2.545333 3.104687 7.015521 6.456725 6.487492 5.144659 6.027538 5.606734 6.611587 5.867259 5.304193 5.680087 4.371484 3.951057 1.779298 0.000000 2.478331 4.591371 5.471294 5.321814 4.794622 6.962479 7.608984 7.447405 7.200378 2.808032 6.825786 6.770129 6.150406 2.197599 1.103756 2.596067 3.151084 8.592431 7.896850 8.527634 7.442078 8.190665 7.377734 7.426876 6.946766 7.195463 7.210419 6.460403 6.380679 3.102323 2.551534 0.000000 2.416850 4.614926 5.487878 4.818561 5.347681 6.987122 7.565199 7.205281 7.558405 2.834870 6.930903 6.200838 6.683328 2.194842 1.103943 3.181351 2.636353 8.637931 7.600746 8.222091 7.306556 8.522254 7.880090 7.425469 7.325220 6.477684 6.513166 7.245123 6.767750 2.525412 3.103442 1.789992 0.000000 1.386390 5.701520 7.120491 5.961211 5.392100 7.712362 8.756868 7.852505 7.726944 4.434606 8.369259 7.288700 6.363034 3.010021 2.466151 4.600118 5.035162 9.689643 9.072131 8.943460 7.476617 8.491820 8.173037 9.182830 8.461580 7.390513 8.031296 6.566602 6.179533 3.354854 2.676856 2.718937 3.365760 0.000000 0.9387904 0.2307043 0.2270554 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= 194 194 194 194 194 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 44921 LenC2= 8443 LenP2D= 26836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.98D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1320.97932084303 -1321.05821680175 -0.078895958724 -1321.30305002301 -0.244833221254 -1321.30888485138 -0.005834828370 -1321.31632586618 -0.007441014805 -1321.31654544818 -0.000219581996 -1321.31656373822 -0.000018290042 -1321.31656589954 -0.000002161321 -1321.31664507148 -0.000079171941 -1321.31664635661 -0.000001285124 -1321.31664619467 0.000000161939 -1321.31664651938 -0.000000324711 -1321.31664652561 -0.000000006231 -1321.31664652612 -0.000000000513 -1321.31664652617 -0.000000000051 -1321.31664652620 -0.000000000031 -1321.31664653 16 1.317247130001e+03 -5.852454145184e+03 1.846044666291e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31406133e+00 -3.21921908e-02 3.54471401e-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 16 14 8 8 8 7 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 -0.025282535 0.011622519 -0.022008610 -0.031168399 -0.010854505 -0.000285135 -0.004838223 -0.015071322 -0.008052131 -0.012729658 0.010161052 -0.007078967 -0.008629081 -0.002183999 0.015598441 -0.015851870 -0.004998879 0.000065755 0.006789397 -0.000043126 0.006728088 0.007212088 -0.002693497 -0.005273187 0.003930852 0.008422504 -0.001690555 -0.004056092 -0.002051474 0.001249239 0.020973828 -0.017563720 0.003658243 0.011376230 0.012441058 -0.021804378 0.009266920 0.018322496 0.017939743 0.004048386 0.007543471 -0.002636230 0.018037818 -0.016930763 0.005141198 0.001341407 -0.006140271 0.005543640 0.000992893 -0.005309889 -0.005903901 0.007253008 -0.006006025 0.006950381 -0.001373142 0.000001035 -0.005979854 0.005488603 -0.000389688 -0.010314597 -0.002691689 0.004420929 0.003317907 0.001743219 0.011011340 0.003366065 0.000461726 -0.005511389 0.002663689 0.003703018 -0.006782340 -0.000986580 -0.001707216 0.007875203 0.005599146 -0.000049117 0.004865907 -0.006024811 0.003369148 -0.008131332 0.004254786 0.000576028 0.003251285 0.007125411 0.000488156 0.001071635 -0.009624890 -0.000500642 0.004603143 -0.003990879 0.000906656 0.004150241 0.005187830 -0.000410885 -0.006195162 0.003971246 -0.004024800 -0.001150015 -0.005234524 0.005353969 0.008243578 0.018528419 0.031168399 0.009180890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1321.34812225103 -1321.34815251271 -0.000030261676 -1321.34815015492 0.000002357790 -1321.34815341110 -0.000003256184 -1321.34803043973 0.000122971378 -1321.34803098446 -0.000000544734 -1321.34803091253 0.000000071926 -1321.34803103723 -0.000000124701 -1321.34803104048 -0.000000003248 -1321.34803104063 -0.000000000152 -1321.34803104065 -0.000000000018 -1321.34803104063 0.000000000027 -1321.34803104 12 1.316070935327e+03 -5.836080183083e+03 1.838857165441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 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 -88.056250 -65.509494 -18.745365 -18.744893 -18.744722 -14.043109 -9.953825 -9.953388 -9.953236 -9.948660 -9.948380 -9.948229 -9.908821 -9.879734 -9.863272 -7.658140 -5.681478 -5.676791 -5.666603 -5.121159 -3.533160 -3.533103 -3.529701 -0.924618 -0.898812 -0.898457 -0.864017 -0.712248 -0.700145 -0.699860 -0.657599 -0.640203 -0.577182 -0.576819 -0.570519 -0.532150 -0.510282 -0.474087 -0.465911 -0.465696 -0.440212 -0.429823 -0.427895 -0.405710 -0.396774 -0.395189 -0.394900 -0.372007 -0.371506 -0.358974 -0.347501 -0.342170 -0.336420 -0.333340 -0.330106 -0.302997 -0.285435 -0.275898 -0.270710 -0.251982 -0.250253 -0.248866 -0.227583 -0.225606 -0.225049 -0.207893 -0.180259 0.012190 0.026561 0.042348 0.060229 0.063459 0.063997 0.070381 0.070710 0.078516 0.091760 0.092962 0.093264 0.113348 0.124018 0.136635 0.137530 0.142400 0.146889 0.150730 0.152370 0.161081 0.168110 0.171613 0.175923 0.183805 0.194930 0.197761 0.199825 0.200964 0.211052 0.217197 0.222168 0.233890 0.238336 0.248359 0.262525 0.269964 0.274275 0.280728 0.298718 0.307125 0.309106 0.325735 0.335024 0.337008 0.343264 0.351602 0.355116 0.360036 0.372800 0.387380 0.392522 0.407293 0.411371 0.429606 0.433722 0.445720 0.453257 0.457887 0.463946 0.482371 0.489739 0.504097 0.541301 0.546361 0.586010 0.587670 0.608410 0.631785 0.727364 0.729029 0.753140 0.763254 0.797007 0.813276 0.823252 0.858312 0.873111 0.877741 0.886386 0.913820 0.931995 0.932477 0.939726 0.943655 0.967916 0.984672 0.987750 1.009622 1.032949 1.050431 1.063740 1.073267 1.080064 1.080700 1.096825 1.111387 1.123877 1.134233 1.154483 1.157420 1.192519 1.197130 1.215165 1.241722 1.247626 1.309198 1.317439 1.326935 1.418097 1.539593 1.628097 1.640565 1.794189 4.991389 5.010526 5.136957 5.163490 5.172889 5.181854 5.616234 7.368531 22.480481 22.491931 22.492249 22.546166 22.585999 22.599572 22.600176 22.637878 22.683680 31.507094 41.507106 41.509506 41.586300 142.950165 191.596678 121.096263 92.157436 29.118274 29.118320 29.118262 22.049769 15.959662 15.959652 15.959690 15.957779 15.957773 15.957806 15.957963 15.958476 15.956197 18.391331 17.451590 17.458905 17.473335 13.070438 12.103872 12.104531 12.106611 2.224326 2.560158 2.559864 2.062280 1.519659 1.628014 1.628181 1.700534 1.758233 1.583950 1.584299 1.747430 1.582817 1.313459 1.591855 1.186958 1.188494 1.222414 1.387604 1.420075 0.963436 1.263707 1.426665 1.396615 1.404764 1.419637 1.355180 1.189403 1.258404 1.347085 1.403319 1.272915 1.447486 2.067903 1.124129 1.476193 1.997252 1.949335 1.991087 2.023318 2.184819 2.180490 2.158381 1.839406 2.295156 1.729922 1.953032 1.785418 1.756836 1.609789 1.208056 1.212119 1.855662 1.380923 1.413107 1.370399 1.543294 1.155276 1.306726 1.284143 1.434326 1.281198 1.441263 1.270994 1.288681 1.243903 1.386106 1.310225 1.539129 1.437835 1.536140 1.466070 1.399194 1.369071 1.419670 1.270246 1.513324 1.706377 1.459311 1.597008 1.481769 1.175880 1.588056 1.299690 1.668546 1.517069 1.409513 2.627358 1.730885 1.983218 2.200310 2.227225 2.486701 1.778294 2.171786 2.333531 2.072024 1.868303 2.196273 2.141081 1.708770 2.436523 2.508060 2.030129 1.621191 2.291815 1.833806 2.302641 2.304365 2.599732 2.295958 2.197164 2.258684 2.550932 2.577501 2.761709 2.930552 2.792377 2.729599 2.798227 2.886388 2.985827 3.001456 2.953859 2.663014 2.974981 2.923318 2.993244 2.966928 2.827017 2.936787 3.003198 2.965366 2.930653 2.754633 2.809079 2.711158 2.810924 2.771635 2.625556 2.572121 2.677332 2.658282 2.707468 2.721912 2.696973 2.848941 2.743374 3.331497 2.980028 3.098888 2.864581 2.978332 2.793965 3.776393 4.927367 4.887089 5.487546 9.666069 9.716448 13.785312 12.122612 13.789327 11.934088 21.911754 29.677637 57.402932 57.408521 57.408564 57.411552 57.378626 57.384198 57.384321 57.398504 57.376182 80.072527 105.850961 105.850121 105.840607 369.907118 495.100399 1.316070935327D+03 PT4050.200S 2017-07-14T19:42:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S Si O O O N 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 0.013814 1.497143 -0.547648 -0.556219 -0.553173 -0.081790 -0.408904 -0.409028 -0.408432 -0.850157 -0.292489 -0.288881 -0.297656 -0.273460 -0.757034 0.245372 0.246591 0.223586 0.224510 0.223920 0.224557 0.223952 0.224265 0.215688 0.216808 0.216099 0.216802 0.215315 0.218322 0.241254 0.218422 0.259422 0.269099 0.089932 0.00000 -14.04311 -9.95382 -9.95339 -9.95324 -9.94866 -9.94838 -9.94823 -9.90882 -9.87973 -9.86327 -7.65814 -5.68148 -5.67679 -5.66660 -5.12116 -3.53316 -3.53310 -3.52970 -0.92462 -0.89881 -0.89846 -0.86402 -0.71225 -0.70015 -0.69986 -0.65760 -0.64020 -0.57718 -0.57682 -0.57052 -0.53215 -0.51028 -0.47409 -0.46591 -0.46570 -0.44021 -0.42982 -0.42789 -0.40571 -0.39677 -0.39519 -0.39490 -0.37201 -0.37151 -0.35897 -0.34750 -0.34217 -0.33642 -0.33334 -0.33011 -0.30300 -0.28543 -0.27590 -0.27071 -0.25198 -0.25025 -0.24887 -0.22758 -0.22561 -0.22505 -0.20789 -0.18026 0.01219 0.02656 0.04235 0.06023 0.06346 0.06400 0.07038 0.07071 0.07852 0.09176 0.09296 0.09326 0.11335 0.12402 0.13663 0.13753 0.14240 0.14689 0.15073 0.15237 0.16108 0.16811 0.17161 0.17592 0.18380 0.19493 0.19776 0.19983 0.20096 0.21105 0.21720 0.22217 0.23389 0.23834 0.24836 0.26252 0.26996 0.27428 0.28073 0.29872 0.30712 0.30911 0.32573 0.33502 0.33701 0.34326 0.35160 0.35512 0.36004 0.37280 0.38738 0.39252 0.40729 0.41137 0.42961 0.43372 0.44572 0.45326 0.45789 0.46395 0.48237 0.48974 0.50410 0.54130 0.54636 0.58601 0.58767 0.60841 0.63179 0.72736 0.72903 0.75314 0.76325 0.79701 0.81328 0.82325 0.85831 0.87311 0.87774 0.88639 0.91382 0.93199 0.93248 0.93973 0.94365 0.96792 0.98467 0.98775 1.00962 1.03295 1.05043 1.06374 1.07327 1.08006 1.08070 1.09683 1.11139 1.12388 1.13423 1.15448 1.15742 1.19252 1.19713 1.21516 1.24172 1.24763 1.30920 1.31744 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0.12505 0.26924 0.12792 0.01399 -0.00391 -0.07693 -0.01354 0.03590 -0.12982 0.13541 0.23296 -0.01558 0.13606 0.06782 0.13569 -0.03125 -0.04719 0.04523 0.00507 -0.07855 -0.01053 -0.04189 0.07462 -0.01747 -0.01003 0.02948 -0.00188 0.00093 0.00756 -0.02777 0.00231 -0.30154 0.09285 -0.00396 -0.24647 0.00149 0.00202 -0.00126 0.01541 -0.00145 -0.00022 0.00255 -0.00172 0.01409 -0.00155 0.00373 -0.00168 0.00117 -0.00106 -0.04947 1 S 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 H 1S 2S 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 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 H 1S|2S|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 0.74102 1.22739 0.97696 1.00969 1.06810 0.88434 1.80179 1.79427 1.80024 0.21118 0.21195 0.21100 0.73362 0.64300 0.72019 0.77566 0.52308 0.71554 0.74954 1.22057 0.89683 1.08422 0.82282 0.14294 1.97512 1.97060 1.97004 0.00996 0.01285 0.01326 0.44620 0.37251 0.36212 0.16010 0.13699 0.14359 1.13230 0.85957 0.92660 0.93141 1.01068 1.16907 1.25714 0.28598 0.45571 0.50304 1.13229 0.85958 0.92496 0.93446 1.07939 1.25650 1.10342 0.36008 0.50481 0.38285 1.13230 0.85958 0.92527 0.93282 1.14078 1.09833 1.19977 0.41519 0.36311 0.47003 1.15936 0.83099 0.81505 0.74522 1.15599 0.94371 0.91844 0.45061 0.13603 0.09854 1.17435 0.81420 0.73539 0.61774 0.88790 0.79515 0.94514 0.14909 0.04599 0.20221 1.17435 0.81420 0.73537 0.61802 0.92886 0.88907 0.81031 0.17336 0.16366 0.06047 1.17435 0.81420 0.73523 0.61857 0.91034 0.90244 0.81512 0.12042 0.16840 0.10800 1.17420 0.81430 0.70126 0.78338 0.90441 0.88894 0.91447 0.22863 0.19621 0.25628 1.17442 0.81421 0.74469 0.59410 0.72152 0.93410 0.92582 0.05271 0.16863 0.14183 1.17442 0.81422 0.74485 0.59388 0.75814 0.94462 0.87891 0.07743 0.17010 0.11217 1.17442 0.81422 0.74478 0.59325 0.78410 0.83595 0.96155 0.06438 0.09472 0.20480 1.17431 0.81426 0.72308 0.59903 0.82799 0.88349 0.93952 -0.00500 0.15037 0.15982 1.17440 0.81416 0.71758 0.79698 0.82972 0.84254 0.94285 0.11038 0.17433 0.30207 0.50636 0.25186 0.50621 0.24957 0.51225 0.26754 0.51510 0.25099 0.51229 0.26700 0.51522 0.25097 0.51226 0.26730 0.51507 0.25147 0.51462 0.26203 0.51586 0.29294 0.51458 0.26190 0.51572 0.29296 0.51469 0.26293 0.51579 0.29231 0.50994 0.25035 0.51136 0.27257 0.51120 0.23647 0.51066 0.22918 0.49436 0.41704 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 S Si O O O N 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 -0.049027 1.509721 -0.531499 -0.538340 -0.537183 -0.253934 -0.367170 -0.367678 -0.367086 -0.862072 -0.272031 -0.268748 -0.272149 -0.266867 -0.705009 0.241779 0.244226 0.220209 0.233909 0.220712 0.233807 0.220430 0.233464 0.223354 0.191199 0.223526 0.191314 0.222380 0.191900 0.239709 0.216068 0.252324 0.260164 0.088599 0.00000 3.24521831e+00 5.66820420e-01 3.14115751e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2485 1.4407 0.7984 8.4114 -112.8680 -103.4992 -103.8021 4.1983 -5.6153 2.4198 -6.1449 3.2239 2.9210 4.1983 -5.6153 2.4198 341.2955 12.3645 -0.8349 58.2207 -24.4397 32.7625 69.2014 0.9617 4.0403 -12.2579 -6392.7319 -898.1275 -761.0490 196.5783 -238.7588 118.4519 26.2432 -89.3776 11.7203 -966.3098 -999.4437 -266.4665 65.7580 -34.0252 64.4092 0 -1321.348031 4.391E-9 2.768E-5 -4.56858,2.3968712,2.1717088,3.1213623,-4.1748233,1.7990733 C01 [X(C9H19N1O3S1Si1)] 3.2452183 0.5668204 0.3141158 @ -0.000020980 0.000036184 -0.000022305 -0.000044740 -0.000000615 -0.000069098 -0.000014567 -0.000082668 0.000065740 -0.000044134 0.000012185 -0.000015120 -0.000073195 -0.000003164 0.000050802 0.000027114 0.000012976 0.000006836 -0.000055000 -0.000010114 0.000019325 -0.000050655 -0.000010817 -0.000006767 -0.000052786 0.000004064 0.000012315 0.000010795 -0.000000375 0.000003190 0.000074904 0.000001414 -0.000000804 0.000095598 0.000014149 -0.000025237 0.000115123 0.000048828 -0.000006720 -0.000018418 -0.000003535 -0.000014285 0.000031806 -0.000027933 0.000012927 0.000000384 -0.000001325 -0.000003592 -0.000004086 0.000003654 -0.000004421 0.000003307 -0.000006655 0.000011721 0.000015109 0.000002387 0.000003181 0.000003300 -0.000009627 0.000004380 0.000024594 0.000011521 0.000003997 0.000001764 0.000004007 0.000004734 0.000013699 0.000001239 0.000004430 -0.000009882 -0.000008090 0.000003671 -0.000014475 0.000009264 -0.000000307 -0.000004469 -0.000002710 0.000000884 -0.000003016 -0.000008549 0.000014084 -0.000006987 -0.000002791 0.000001547 0.000000057 -0.000008634 -0.000007687 0.000004518 0.000006400 -0.000012038 0.000000675 0.000001591 -0.000007806 -0.000006726 0.000007858 -0.000006566 0.000001550 0.000012829 -0.000007859 -0.000000180 -0.000002947 -0.000013152 230.25169999999986 AuxInfo=1/0/N:14,7,8,9,11,12,13,15,10,6,3,4,5,1,2/E:(2,3,4)(5,6,7)(11,12,13)/rA:34SSiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s2;s3s7;s4s8;s5s9;s10;s1s14;s10;s10;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000141529 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C9H19NO3SSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.25169999999986 0 1 AuxInfo=1/0/N:14,7,8,9,11,12,13,15,10,6,3,4,5,1,2/E:(2,3,4)(5,6,7)(11,12,13)/rA:34SSiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s2;s3s7;s4s8;s5s9;s10;s1s14;s10;s10;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21255.inp" -scrdir="/scratch/" chk=000141529-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 000141529 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 32 28 16 16 16 14 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 31.9720718 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000510 0.000117 0.132987 0.029448 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.102479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1359.8040610445 204 460 204 67 67 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 34 34 34 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 0 230.25169999999986 AuxInfo=1/0/N:14,7,8,9,11,12,13,15,10,6,3,4,5,1,2/E:(2,3,4)(5,6,7)(11,12,13)/rA:34SSiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s2;s3s7;s4s8;s5s9;s10;s1s14;s10;s10;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.770030 0.000000 7.082008 1.762952 0.000000 5.832990 1.761177 2.999553 0.000000 5.880834 1.762546 3.005285 2.992657 0.000000 7.935560 2.428072 2.724474 2.721868 2.721054 0.000000 8.859518 3.106789 2.455170 3.550512 3.777257 1.487383 0.000000 7.991422 3.108058 3.777354 2.454471 3.547482 1.487507 2.515369 0.000000 8.199786 3.108784 3.555345 3.774828 2.454898 1.487423 2.517571 2.515755 0.000000 4.284454 1.894788 2.813168 2.822928 2.815065 4.322842 4.862009 4.867542 4.863096 0.000000 8.437226 2.826689 1.449588 3.875293 3.609455 2.454199 1.547543 3.721531 3.164927 4.205471 0.000000 7.176626 2.826677 3.606106 1.448463 3.869860 2.454798 3.163645 1.547905 3.721517 4.214625 4.014383 0.000000 6.981791 2.829729 3.881005 3.603380 1.448477 2.454716 3.723690 3.162835 1.548273 4.210143 4.016574 4.012219 0.000000 2.884595 2.891943 4.242914 3.249230 3.283297 5.149528 5.990274 5.397434 5.537388 1.550045 5.569568 4.684839 4.541948 0.000000 1.903936 4.275944 5.355621 4.656393 4.664011 6.625392 7.352236 6.905193 7.001349 2.549911 6.751169 6.088652 5.969563 1.537537 0.000000 4.593224 2.465375 2.958605 3.785853 2.973664 4.770969 5.185517 5.567943 5.093881 1.107446 4.260510 5.114142 4.417742 2.196895 2.792687 0.000000 4.588166 2.467024 2.922149 3.023280 3.779213 4.777420 5.078839 5.223932 5.563422 1.107103 4.369924 4.319538 5.118283 2.197147 2.802029 1.777461 0.000000 9.871243 4.120459 3.419120 4.578604 4.503005 2.167777 1.110333 3.097828 2.718395 5.893298 2.210314 4.037407 4.168955 7.006933 8.382629 6.132092 6.155093 0.000000 9.022896 3.448893 2.789380 3.436257 4.475193 2.106285 1.104266 2.531129 3.420327 5.090735 2.173251 2.785701 4.525113 6.201362 7.528561 5.569060 5.100009 1.795025 0.000000 9.057777 4.120066 4.499721 3.417541 4.576205 2.167289 2.713752 1.110274 3.099051 5.897781 4.164047 2.210233 4.037699 6.480303 7.974673 6.584294 6.167026 2.981542 2.528152 0.000000 7.752583 3.454761 4.479922 2.792620 3.435515 2.107208 3.419074 1.104077 2.532228 5.099809 4.525344 2.173797 2.786576 5.349284 6.878447 5.800463 5.619121 3.899236 3.603493 1.794415 0.000000 9.019664 4.121444 4.582901 4.498333 3.417639 2.167172 3.099876 2.714503 1.110341 5.894955 4.038722 4.164630 2.210383 6.453130 7.945030 6.174626 6.588339 2.986469 3.900787 2.983898 2.528437 0.000000 8.663484 3.454433 3.445004 4.477157 2.795228 2.107928 2.536311 3.420114 1.104410 5.091750 2.790711 4.526231 2.174961 5.957694 7.329204 5.105078 5.773946 2.535337 3.608279 3.900764 3.605007 1.794310 0.000000 9.141379 3.712353 2.074608 4.621580 4.668208 3.408417 2.193004 4.526123 4.203610 4.860888 1.104460 4.669053 5.120419 6.315455 7.378813 4.873295 4.809434 2.632928 2.442903 4.808680 5.436031 4.992906 3.765641 0.000000 8.682852 3.252473 2.103546 4.576121 3.513511 2.843918 2.199185 4.287235 3.006373 4.545503 1.110545 4.817342 3.811570 5.864923 7.015727 4.373218 4.897512 2.492506 3.092892 4.757075 4.917879 3.880061 2.285842 1.793306 0.000000 7.230503 3.711554 4.664509 2.074323 4.612521 3.408159 4.202581 2.192886 4.524424 4.870669 5.118302 1.104503 4.663615 5.044401 6.391396 5.858460 4.949891 4.991843 3.761869 2.634528 2.440914 4.807833 5.435482 5.753546 5.907030 0.000000 7.789635 3.254356 3.510888 2.102924 4.575119 2.847430 3.008086 2.199696 4.290192 4.557474 3.812432 1.110763 4.818476 5.258608 6.558123 5.416503 4.424494 3.880664 2.283742 2.490371 3.092908 4.759686 4.922496 4.221553 4.778362 1.793249 0.000000 7.357829 3.712703 4.623147 4.661302 2.074283 3.407551 4.526251 4.202295 2.192685 4.861298 4.667207 5.116273 1.104576 5.121897 6.428494 4.861245 5.849230 4.812507 5.434602 4.993064 3.763561 2.635143 2.440354 5.751106 4.216264 5.748472 5.908153 0.000000 6.809176 3.262125 4.586985 3.513224 2.103351 2.848872 4.292486 3.008864 2.200183 4.561054 4.823177 3.812612 1.110719 4.583466 6.043290 4.963497 5.447739 4.762960 4.921391 3.882180 2.285883 2.489628 3.093701 5.913229 4.779760 4.217712 4.780735 1.793213 0.000000 3.043431 3.080192 4.554923 2.795240 3.672772 5.103145 6.017378 5.043087 5.654499 2.190429 5.841608 4.143370 4.740059 1.105630 2.172558 3.109740 2.550695 7.056409 6.076929 6.084855 4.960171 6.471347 6.241422 6.581626 6.285342 4.297679 4.762377 5.465284 4.562680 0.000000 3.071345 3.059980 4.562058 3.590456 2.815022 5.075710 6.087492 5.378564 5.170955 2.182209 5.741863 4.949467 3.951434 1.107825 2.176498 2.545333 3.104687 7.015522 6.456725 6.487492 5.144659 6.027538 5.606734 6.611587 5.867259 5.304194 5.680088 4.371484 3.951058 1.779298 0.000000 2.478330 4.591370 5.471294 5.321813 4.794622 6.962479 7.608984 7.447405 7.200378 2.808031 6.825786 6.770129 6.150406 2.197598 1.103755 2.596067 3.151084 8.592431 7.896851 8.527633 7.442078 8.190665 7.377735 7.426875 6.946765 7.195463 7.210419 6.460404 6.380679 3.102322 2.551533 0.000000 2.416850 4.614926 5.487878 4.818561 5.347681 6.987122 7.565199 7.205281 7.558405 2.834870 6.930904 6.200838 6.683328 2.194842 1.103944 3.181351 2.636353 8.637931 7.600746 8.222091 7.306557 8.522254 7.880091 7.425469 7.325219 6.477685 6.513166 7.245123 6.767751 2.525413 3.103442 1.789992 0.000000 1.386389 5.701520 7.120491 5.961210 5.392100 7.712362 8.756868 7.852505 7.726944 4.434606 8.369259 7.288700 6.363034 3.010020 2.466151 4.600118 5.035162 9.689643 9.072132 8.943459 7.476618 8.491820 8.173038 9.182829 8.461580 7.390513 8.031296 6.566603 6.179534 3.354854 2.676855 2.718937 3.365760 0.000000 C9H19NO3SSi 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 0 230.25169999999986 AuxInfo=1/0/N:14,7,8,9,11,12,13,15,10,6,3,4,5,1,2/E:(2,3,4)(5,6,7)(11,12,13)/rA:34SSiOOONCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;;s6;s6;s6;s2;s3s7;s4s8;s5s9;s10;s1s14;s10;s10;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9387903 0.2307043 0.2270555 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= 9316 NPrTT= 44921 LenC2= 8443 LenP2D= 26836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.98D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1321.01887850934 -1321.06200283789 -0.043124328547 -1321.31915151622 -0.257148678327 -1321.33182894032 -0.012677424099 -1321.34715020843 -0.015321268110 -1321.34777965483 -0.000629446406 -1321.34779714457 -0.000017489733 -1321.34779990890 -0.000002764331 -1321.34792901560 -0.000129106700 -1321.34792970728 -0.000000691680 -1321.34792970831 -0.000000001033 -1321.34792998339 -0.000000275080 -1321.34792998783 -0.000000004442 -1321.34792998815 -0.000000000313 -1321.34792998820 -0.000000000058 -1321.34792998823 -0.000000000030 -1321.34792999 16 1.316071309045e+03 -5.836080735863e+03 1.838857435785e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941975. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.18D-15 1.00D-09 XBig12= 1.57D+02 3.80D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.18D-15 1.00D-09 XBig12= 2.21D+01 7.38D-01. 102 vectors produced by pass 2 Test12= 9.18D-15 1.00D-09 XBig12= 6.33D-02 2.41D-02. 102 vectors produced by pass 3 Test12= 9.18D-15 1.00D-09 XBig12= 1.74D-05 4.71D-04. 59 vectors produced by pass 4 Test12= 9.18D-15 1.00D-09 XBig12= 1.01D-09 4.84D-06. 5 vectors produced by pass 5 Test12= 9.18D-15 1.00D-09 XBig12= 1.67D-13 4.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.84D-15 Solved reduced A of dimension 472 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.498 7.306 135.150 -1.722 3.252 129.557 245.765 14.991 227.575 -5.915 8.396 220.583 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2180.900S 2017-07-14T19:51:40.000+02:00 -88.05625 -65.50949 -18.74538 -18.74486 -18.74470 -14.04307 -9.95383 -9.95339 -9.95323 -9.94865 -9.94838 -9.94822 -9.90882 -9.87974 -9.86327 -7.65814 -5.68148 -5.67679 -5.66661 -5.12116 -3.53316 -3.53311 -3.52970 -0.92461 -0.89881 -0.89845 -0.86401 -0.71225 -0.70015 -0.69986 -0.65760 -0.64020 -0.57718 -0.57681 -0.57052 -0.53215 -0.51028 -0.47407 -0.46591 -0.46569 -0.44021 -0.42982 -0.42789 -0.40571 -0.39677 -0.39519 -0.39490 -0.37201 -0.37150 -0.35898 -0.34750 -0.34217 -0.33642 -0.33334 -0.33010 -0.30300 -0.28543 -0.27590 -0.27071 -0.25198 -0.25024 -0.24885 -0.22757 -0.22559 -0.22504 -0.20788 -0.18026 0.01220 0.02657 0.04235 0.06027 0.06345 0.06400 0.07039 0.07073 0.07853 0.09178 0.09299 0.09327 0.11334 0.12403 0.13664 0.13755 0.14241 0.14690 0.15073 0.15238 0.16109 0.16813 0.17161 0.17592 0.18382 0.19493 0.19777 0.19983 0.20097 0.21105 0.21721 0.22220 0.23389 0.23837 0.24837 0.26258 0.26998 0.27430 0.28074 0.29872 0.30716 0.30911 0.32578 0.33503 0.33699 0.34326 0.35160 0.35513 0.36005 0.37282 0.38740 0.39253 0.40729 0.41138 0.42964 0.43374 0.44574 0.45327 0.45791 0.46396 0.48237 0.48974 0.50410 0.54134 0.54638 0.58605 0.58776 0.60848 0.63181 0.72737 0.72907 0.75322 0.76329 0.79701 0.81327 0.82325 0.85832 0.87312 0.87774 0.88638 0.91382 0.93201 0.93250 0.93972 0.94367 0.96790 0.98467 0.98778 1.00964 1.03297 1.05044 1.06374 1.07329 1.08006 1.08070 1.09682 1.11139 1.12388 1.13424 1.15448 1.15743 1.19252 1.19715 1.21517 1.24174 1.24762 1.30923 1.31745 1.32696 1.41810 1.53963 1.62812 1.64058 1.79430 4.99133 5.01056 5.13696 5.16351 5.17287 5.18188 5.61624 7.36853 22.48048 22.49193 22.49225 22.54617 22.58600 22.59957 22.60018 22.63789 22.68369 31.50713 41.50711 41.50953 41.58631 142.95017 191.59668 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 S Si O O O N 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 -0.048994 1.510939 -0.531628 -0.538740 -0.537416 -0.254071 -0.367301 -0.367797 -0.367089 -0.862033 -0.272171 -0.268590 -0.272026 -0.267054 -0.705051 0.241760 0.244208 0.220235 0.233926 0.220719 0.233762 0.220436 0.233461 0.223358 0.191235 0.223498 0.191266 0.222412 0.191829 0.239743 0.216099 0.252332 0.260162 0.088580 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 S Si O O O N C C C C C C C C C 0.039586 1.510939 -0.531628 -0.538740 -0.537416 -0.254071 0.086860 0.086684 0.086808 -0.376065 0.142422 0.146175 0.142215 0.188788 -0.192556 0.00000 3.20994085e+00 -7.44941822e-01 -3.02860697e-01 1.75497818e+02 7.30586258e+00 1.35150462e+02 -1.72225547e+00 3.25225368e+00 1.29556512e+02 -8.8779 0.0012 0.0017 0.0022 3.6390 13.2099 26.3512 48.4241 67.0757 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1728 48.4005 67.0676 79.7482 108.1189 136.9851 148.7425 175.9474 187.0394 201.5783 220.3775 242.6843 256.2252 273.8199 289.4758 322.1989 325.7763 371.1605 415.8955 419.6045 453.6874 515.4565 557.2133 582.9651 585.4864 658.1910 659.1293 686.5324 722.9683 729.8993 756.1950 789.2654 850.9569 863.5697 865.1330 881.0366 921.3327 922.2032 1000.4199 1002.4006 1025.3776 1047.1006 1047.9661 1056.7778 1065.9269 1069.6747 1069.9940 1090.3333 1120.1165 1152.7156 1154.4183 1201.2615 1208.4683 1218.0615 1218.7195 1250.0183 1251.8237 1264.9177 1265.9748 1269.5099 1292.2066 1328.8179 1341.7715 1345.4070 1346.2712 1357.2998 1360.9574 1362.4552 1431.2267 1447.5025 1456.9551 1461.0908 1461.9083 1479.5469 1483.5450 1484.8120 1490.4037 2435.5838 2953.6571 2954.0163 2955.0631 2964.3605 2964.9132 2970.9114 2989.1027 2996.6817 3019.8073 3042.1239 3046.3084 3047.4799 3048.2397 3061.2779 3064.1804 3067.6486 3068.8594 3096.2519 5.2356 6.3477 1.7756 4.2823 2.9873 4.3363 2.9761 5.2009 2.5883 2.2706 1.2764 4.3283 3.5788 3.5638 2.5195 3.3514 3.4932 4.2400 3.1592 3.1565 4.1458 8.3382 2.9692 2.7436 2.7879 3.9178 4.1124 7.9880 1.7863 1.4669 1.5141 3.6380 1.2782 1.9407 1.9087 2.2798 2.1668 2.1510 2.6346 1.7952 2.6908 2.3868 2.5692 2.8818 2.2397 4.6045 5.3512 3.5956 1.1113 1.7012 1.7044 1.0949 1.2593 1.2522 1.2552 1.1789 1.2629 1.5334 1.5342 1.2459 1.0843 1.3676 1.2687 1.2644 1.2603 1.2909 1.3297 1.3249 1.0826 1.0789 1.0905 1.0898 1.0861 1.0890 1.0802 1.0811 1.0802 1.0382 1.0662 1.0660 1.0655 1.0670 1.0669 1.0672 1.0601 1.0597 1.0580 1.0985 1.0955 1.0953 1.0951 1.0975 1.1023 1.0987 1.0986 1.1073 0.0021 0.0088 0.0047 0.0160 0.0206 0.0479 0.0388 0.0949 0.0533 0.0544 0.0365 0.1502 0.1384 0.1574 0.1244 0.2050 0.2184 0.3441 0.3220 0.3274 0.5028 1.3053 0.5432 0.5494 0.5631 1.0000 1.0527 2.2182 0.5501 0.4605 0.5101 1.3352 0.5453 0.8527 0.8417 1.0426 1.0837 1.0778 1.5536 1.0628 1.6669 1.5419 1.6624 1.8962 1.4993 3.1041 3.6097 2.5185 0.8215 1.3318 1.3383 0.9309 1.0835 1.0946 1.0984 1.0853 1.1660 1.4455 1.4487 1.1831 1.0667 1.4228 1.3458 1.3485 1.3458 1.4012 1.4511 1.4490 1.3066 1.3319 1.3639 1.3708 1.3676 1.4045 1.4007 1.4043 1.4137 3.6287 5.4805 5.4808 5.4821 5.5243 5.5258 5.5498 5.5808 5.6070 5.6847 5.9898 5.9895 5.9935 5.9951 6.0596 6.0981 6.0916 6.0961 6.2544 0.6487 1.2825 2.8969 9.1484 3.6266 4.8677 5.0671 22.5727 0.1380 10.4784 27.4823 8.8826 9.2642 35.8148 5.3673 3.8780 3.4836 3.0905 0.2601 0.3080 9.1236 1.3191 80.3792 6.7950 6.4295 38.3115 36.1602 133.5106 13.0859 22.9210 55.3281 101.8350 7.4070 12.5976 10.2932 68.1037 17.5441 16.1184 32.5849 23.0408 23.8239 14.4574 18.9664 0.6204 53.5174 87.0429 87.7817 152.1270 1.2822 4.0281 2.9649 7.1691 34.4613 1.6039 1.7254 11.9071 5.9631 14.8090 10.5464 22.2081 1.6696 1.7578 4.7175 1.6125 0.9634 2.8961 2.4338 1.9907 6.9338 5.6509 8.2967 10.0001 4.0622 10.4789 8.7593 5.5198 6.6776 32.8459 49.3484 32.5889 18.7073 72.6518 61.0349 179.7255 1.0432 20.5525 36.1189 1.9544 36.8739 39.7568 36.8994 1.9832 9.8599 44.6536 44.1834 30.4151 16 14 8 8 8 7 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 0.00 0.02 0.22 0.00 0.00 -0.10 0.00 0.00 -0.01 -0.11 -0.04 -0.13 0.11 0.02 -0.12 0.00 0.00 0.05 -0.02 0.00 0.13 -0.08 -0.01 0.03 0.10 0.03 0.05 0.00 -0.01 -0.20 0.02 0.01 0.10 -0.16 -0.04 -0.04 0.14 0.03 -0.06 0.00 0.00 -0.04 0.00 -0.01 -0.04 -0.01 -0.13 -0.27 0.01 0.10 -0.29 0.01 0.02 0.21 -0.11 -0.01 0.14 -0.11 -0.01 0.10 -0.03 -0.01 -0.02 0.11 0.03 0.09 0.15 0.04 0.09 -0.01 0.01 0.15 0.11 0.03 0.11 -0.21 -0.06 -0.08 -0.21 -0.05 0.01 0.22 0.03 -0.06 0.10 0.02 -0.09 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