Gaussian 09 GINC-KIMIK2121 CBGUSER 000140228 EM64L-G09RevD.01 15-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 222.2526999999999 0 1 AuxInfo=1/0/N:3,4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36SiNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27813.inp" -scrdir="/scratch/" chk=000140228.chk nprocshared=8 mem=21GB #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 000140228 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 28 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 6 7 18 19 20 21 22 23 24 25 26 8 10 9 11 12 27 13 28 14 29 15 30 16 31 17 32 16 33 17 34 35 36 1.7757 1.8639 1.8647 1.8739 1.4617 1.4513 1.0943 1.0943 1.0942 1.0944 1.0938 1.0942 1.094 1.0941 1.0943 1.3701 1.37 1.375 1.3748 1.3948 1.0853 1.3948 1.0855 1.3949 1.0853 1.3949 1.0858 1.3947 1.0861 1.3948 1.086 1.3948 1.0861 1.3949 1.086 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 1 1 1 18 18 19 1 1 1 21 21 22 1 1 1 24 24 25 2 2 8 2 2 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 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 17 17 17 3 4 5 4 5 5 6 7 7 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 10 10 9 11 11 12 27 27 13 28 28 14 29 29 15 30 30 16 31 31 17 32 32 16 33 33 17 34 34 14 35 35 15 36 36 109.039 107.7983 110.1716 112.6107 108.4688 108.7453 125.2338 118.4098 116.122 111.0385 110.7021 111.171 107.8963 108.1041 107.7918 110.6083 111.3406 111.0206 107.7599 107.859 108.1111 110.855 111.222 110.4276 108.3471 108.0005 107.8705 118.1319 118.1674 123.7007 118.5154 118.5516 122.933 118.1465 122.1582 119.6949 118.5352 122.1189 119.3453 118.1446 122.2845 119.5708 118.5362 121.9205 119.5432 120.0099 119.9931 119.997 120.0031 119.9961 120.0008 120.0076 119.9961 119.9963 119.9965 120.0006 120.0028 119.9907 120.0094 120.0 119.9961 120.0086 119.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 7 7 1 1 6 6 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 34 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 6 7 6 7 6 7 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 10 8 10 9 11 9 11 12 27 12 27 14 29 14 29 13 28 13 28 15 30 15 30 16 31 16 31 17 32 17 32 16 33 16 33 17 34 17 34 14 35 14 35 15 36 15 36 12 35 12 35 13 36 13 36 29.9947 -155.7982 -92.5492 81.6578 148.9281 -36.8649 58.8755 178.6988 -61.5223 178.4794 -61.6973 58.0816 -61.1147 58.7086 178.4875 176.9475 -63.2646 57.2445 56.6269 176.4148 -63.0761 -63.6198 56.1681 176.6772 -58.04 62.5758 -177.6945 61.2411 -178.1431 -58.4135 -175.9803 -55.3646 64.3651 -95.6775 84.2874 89.997 -90.038 -84.7278 95.2251 90.0038 -90.0433 179.9499 0.189 -0.013 -179.7739 -179.9472 -0.0102 0.0157 179.9526 179.9464 -0.3397 -0.0043 179.7096 -179.9475 -0.1047 0.0032 179.846 0.0022 -179.9332 179.7692 -0.1662 0.0 179.9376 -179.722 0.2157 -0.0076 179.9738 -179.9463 0.0351 0.0021 179.9546 -179.8445 0.108 0.0051 -179.9821 179.9405 -0.0467 0.0051 179.9911 -179.9325 0.0534 -0.0023 179.9848 -179.9838 0.0034 -0.0062 -179.9921 -179.9587 0.0554 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9710 LenP2D= 31336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.05D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00222 0.00321 0.00580 0.01131 0.01258 0.01869 0.02084 0.02150 0.02155 0.02157 0.02159 0.02163 0.02164 0.02175 0.02193 0.02207 0.02248 0.02282 0.02305 0.02342 0.02420 0.02438 0.02644 0.03716 0.04578 0.05577 0.05874 0.05959 0.06073 0.06197 0.06256 0.06659 0.06772 0.10360 0.12453 0.14752 0.15558 0.15692 0.15892 0.15944 0.15986 0.15997 0.16000 0.16002 0.16003 0.16010 0.16035 0.16046 0.16055 0.16111 0.16125 0.16139 0.16450 0.16541 0.20741 0.21026 0.21692 0.21782 0.21944 0.21997 0.22156 0.22343 0.23739 0.24147 0.24984 0.26120 0.28805 0.34009 0.34280 0.34310 0.34338 0.34363 0.34365 0.34396 0.34426 0.34531 0.35034 0.35267 0.35272 0.35274 0.35275 0.35277 0.35330 0.35351 0.35463 0.35596 0.36450 0.40447 0.42362 0.42525 0.43442 0.44954 0.45333 0.46427 0.46514 0.46642 0.48969 0.49602 0.49956 0.50898 0.58051 RFO step: Lambda=-6.80637335D-07. 1 2 3 0.00220501 0.00000227 0.00000000 0.00000201 0.00000170 0.00000170 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 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 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 3.46920 3.61536 3.61548 3.60069 2.69135 2.74352 2.08885 2.09073 2.08465 2.09075 2.08893 2.08464 2.08627 2.08625 2.09091 2.70068 2.70041 2.67850 2.67830 2.66455 2.06681 2.67142 2.07079 2.66312 2.06706 2.67162 2.07069 2.67135 2.07230 2.67359 2.07105 2.67189 2.07232 2.67353 2.07105 2.06906 2.07060 1.92199 1.92320 1.86444 1.94972 1.90139 1.90087 2.17917 2.05526 2.04873 1.91942 1.92396 1.96862 1.88312 1.87962 1.88653 1.92327 1.91811 1.96979 1.88289 1.88664 1.88058 1.94985 1.95165 1.90634 1.88066 1.88674 1.88642 2.11575 2.11791 2.04953 2.09999 2.10096 2.08217 2.11048 2.08943 2.08328 2.10070 2.07388 2.10860 2.11330 2.10345 2.06644 2.10046 2.07387 2.10885 2.11452 2.07518 2.09349 2.09692 2.09085 2.09541 2.11225 2.07669 2.09425 2.09713 2.09071 2.09535 2.06630 2.10899 2.10789 2.08887 2.09715 2.09716 1.07672 -2.07240 -1.08184 2.05223 3.13902 -0.01010 1.17150 -3.03747 -0.92698 -2.96863 -0.89441 1.21608 -0.86790 1.20632 -2.96637 3.05794 -1.15256 0.94700 0.91557 2.98826 -1.19537 -1.18547 0.88723 2.98678 -1.06289 1.04664 3.13384 1.01284 3.12237 -1.07362 -3.13977 -1.03025 1.05695 -3.13914 0.00180 0.00995 -3.13230 -1.55576 1.57355 1.57888 -1.57499 3.14019 -0.00100 -0.00077 3.14122 -3.14009 0.00261 0.00087 -3.13961 3.11328 -0.03206 -0.01617 3.12168 -3.11340 0.03098 0.01604 -3.12277 0.00014 3.14157 3.14133 -0.00043 0.00628 -3.13611 -3.13149 0.00930 -0.00034 3.14146 3.14017 -0.00122 -0.00602 3.13583 3.13273 -0.00860 0.00042 -3.14139 -3.14101 0.00037 0.00389 -3.13964 -3.13690 0.00276 -0.00032 3.14149 3.14107 -0.00031 -0.00402 3.13951 3.13731 -0.00235 0.00009 -0.00001 -0.00002 0.00006 -0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00007 -0.00008 -0.00002 0.00005 -0.00002 0.00006 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00011 -0.00007 0.00000 0.00007 0.00021 -0.00027 0.00005 -0.00001 -0.00006 0.00003 0.00001 0.00001 0.00002 -0.00008 0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00004 0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00007 -0.00005 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00002 0.00005 -0.00007 0.00001 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00002 -0.00005 -0.00005 0.00003 0.00000 0.00000 0.00007 0.00004 0.00005 0.00005 0.00006 0.00005 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00018 0.00000 -0.00005 0.00012 -0.00019 -0.00007 -0.00001 0.00003 -0.00008 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00011 -0.00009 -0.00001 0.00005 -0.00001 0.00007 0.00000 -0.00005 -0.00002 -0.00001 0.00001 -0.00006 0.00001 -0.00002 0.00000 0.00005 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00050 0.00022 -0.00055 -0.00051 -0.00022 0.00055 0.00043 -0.00040 -0.00007 0.00007 -0.00061 0.00034 -0.00011 0.00022 0.00009 -0.00013 0.00025 -0.00033 0.00020 0.00019 -0.00016 -0.00047 0.00024 0.00025 -0.00001 -0.00006 0.00005 -0.00005 0.00018 -0.00013 -0.00010 0.00003 0.00007 0.00008 0.00010 -0.00018 -0.00002 -0.00002 0.00005 0.00003 0.00021 -0.00025 -0.00003 -0.00011 0.00014 0.00006 -0.00009 0.00003 -0.00004 0.00001 0.00003 0.00009 -0.00009 0.00000 -0.00003 0.00004 -0.00002 -0.00012 0.00008 0.00004 0.00004 -0.00001 -0.00003 -0.00231 -0.00099 -0.00216 -0.00084 -0.00262 -0.00130 -0.00005 -0.00052 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-0.00003 0.00001 0.00003 0.00006 -0.00007 0.00001 -0.00003 0.00004 -0.00002 -0.00013 0.00008 0.00005 0.00002 0.00001 -0.00003 -0.00247 -0.00027 -0.00233 -0.00013 -0.00288 -0.00068 0.00042 0.00005 -0.00001 0.00094 0.00057 0.00050 0.00108 0.00071 0.00065 0.00000 0.00018 0.00016 -0.00047 -0.00029 -0.00031 -0.00017 0.00001 0.00000 -0.00135 -0.00149 -0.00111 -0.00133 -0.00147 -0.00109 -0.00187 -0.00202 -0.00164 0.00242 0.00294 0.00023 0.00075 0.00057 0.00024 0.00261 0.00227 -0.00001 -0.00026 -0.00051 -0.00076 0.00004 0.00025 0.00054 0.00076 -0.00034 0.00006 -0.00001 0.00040 0.00023 0.00032 -0.00010 -0.00002 0.00012 0.00014 0.00037 0.00039 0.00015 0.00014 -0.00026 -0.00027 -0.00018 -0.00002 -0.00039 -0.00022 0.00007 0.00005 -0.00002 -0.00003 0.00025 0.00004 0.00024 0.00003 -0.00018 -0.00003 -0.00017 -0.00002 -0.00022 -0.00001 -0.00039 -0.00018 0.00007 -0.00008 0.00009 -0.00006 3.46935 3.61537 3.61545 3.60082 2.69110 2.74346 2.08885 2.09072 2.08460 2.09073 2.08892 2.08464 2.08626 2.08624 2.09090 2.70071 2.70048 2.67839 2.67828 2.66458 2.06679 2.67150 2.07078 2.66306 2.06709 2.67161 2.07071 2.67132 2.07231 2.67357 2.07105 2.67192 2.07233 2.67355 2.07105 2.06905 2.07060 1.92240 1.92370 1.86380 1.94911 1.90117 1.90141 2.17965 2.05470 2.04883 1.91941 1.92346 1.96891 1.88308 1.87982 1.88660 1.92288 1.91849 1.96958 1.88304 1.88684 1.88047 1.94936 1.95195 1.90650 1.88065 1.88671 1.88649 2.11582 2.11797 2.04940 2.09988 2.10104 2.08220 2.11050 2.08955 2.08313 2.10070 2.07381 2.10867 2.11337 2.10357 2.06624 2.10047 2.07374 2.10897 2.11462 2.07508 2.09349 2.09689 2.09086 2.09544 2.11231 2.07662 2.09426 2.09711 2.09075 2.09533 2.06617 2.10908 2.10794 2.08889 2.09716 2.09713 1.07425 -2.07266 -1.08417 2.05210 3.13614 -0.01078 1.17192 -3.03741 -0.92699 -2.96769 -0.89383 1.21659 -0.86682 1.20703 -2.96573 3.05793 -1.15238 0.94716 0.91509 2.98797 -1.19567 -1.18564 0.88724 2.98678 -1.06424 1.04515 3.13273 1.01152 3.12090 -1.07471 3.14154 -1.03226 1.05531 -3.13672 0.00474 0.01018 -3.13155 -1.55519 1.57379 1.58149 -1.57272 3.14018 -0.00126 -0.00129 3.14046 -3.14005 0.00286 0.00141 -3.13886 3.11293 -0.03199 -0.01618 3.12208 -3.11317 0.03130 0.01594 -3.12278 0.00026 -3.14148 -3.14148 -0.00004 0.00643 -3.13597 -3.13176 0.00902 -0.00052 3.14144 3.13978 -0.00144 -0.00595 3.13588 3.13271 -0.00864 0.00067 -3.14135 -3.14077 0.00040 0.00371 -3.13967 -3.13707 0.00273 -0.00054 3.14148 3.14068 -0.00049 -0.00395 3.13943 3.13740 -0.00241 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000037 0.009242 0.002205 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.516018e-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 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 4 5 6 7 18 19 20 21 22 23 24 25 26 8 10 9 11 12 27 13 28 14 29 15 30 16 31 17 32 16 33 17 34 35 36 1.8358 1.9132 1.9132 1.9054 1.4242 1.4518 1.1054 1.1064 1.1031 1.1064 1.1054 1.1031 1.104 1.104 1.1065 1.4291 1.429 1.4174 1.4173 1.41 1.0937 1.4137 1.0958 1.4093 1.0938 1.4138 1.0958 1.4136 1.0966 1.4148 1.096 1.4139 1.0966 1.4148 1.096 1.0949 1.0957 -DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 6 1 1 1 18 18 19 1 1 1 21 21 22 1 1 1 24 24 25 2 2 8 2 2 9 6 6 12 7 7 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 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 17 17 17 3 4 5 4 5 5 6 7 7 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 8 10 10 9 11 11 12 27 27 13 28 28 14 29 29 15 30 30 16 31 31 17 32 32 16 33 33 17 34 34 14 35 35 15 36 36 110.1219 110.1913 106.8243 111.7105 108.9417 108.9117 124.857 117.7579 117.3838 109.9746 110.2345 112.7935 107.8951 107.6945 108.0902 110.1952 109.8997 112.8606 107.8815 108.0963 107.7493 111.7181 111.8213 109.2255 107.7539 108.1021 108.0841 121.2236 121.3471 117.4293 120.3207 120.3761 119.2995 120.9215 119.7153 119.3632 120.361 118.8248 120.8139 121.083 120.5188 118.3981 120.3475 118.8239 120.8285 121.1529 118.8991 119.948 120.145 119.797 120.058 121.0229 118.9853 119.9918 120.1568 119.7886 120.0546 118.3904 120.8364 120.7732 119.6834 120.158 120.1586 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 3 3 4 4 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 2 2 2 3 3 3 4 4 4 1 1 7 7 1 1 6 6 2 2 10 10 2 2 8 8 2 2 11 11 2 2 9 9 6 6 27 27 7 7 28 28 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 10 10 33 33 11 11 34 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 6 7 6 7 6 7 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 8 10 8 10 9 11 9 11 12 27 12 27 14 29 14 29 13 28 13 28 15 30 15 30 16 31 16 31 17 32 17 32 16 33 16 33 17 34 17 34 14 35 14 35 15 36 15 36 12 35 12 35 13 36 13 61.6915 -118.7395 -61.9847 117.5843 179.8526 -0.5785 67.122 -174.034 -53.1119 -170.0897 -51.2457 69.6764 -49.7268 69.1172 -169.9607 175.2068 -66.0366 54.2592 52.4581 171.2147 -68.4895 -67.9223 50.8343 171.1301 -60.8989 59.968 179.5557 58.0317 178.8987 -61.5136 180.1042 -59.0289 60.5588 -179.8594 0.1031 0.5702 -179.4673 -89.1386 90.158 90.4631 -90.2403 179.9197 -0.0573 -0.0442 179.9788 -179.914 0.1495 0.0498 -179.8866 178.3776 -1.8368 -0.9266 178.8591 -178.3846 1.7748 0.9191 -178.9215 0.008 -180.0015 -180.015 -0.0245 0.3599 -179.686 -179.4214 0.5327 -0.0192 179.9924 179.9186 -0.0698 -0.3451 179.6699 179.4922 -0.4928 0.0239 -179.9885 -179.9665 0.0211 0.2228 -179.8879 -179.7312 0.1581 -0.0183 179.994 179.9699 -0.0177 -0.2302 179.8805 179.7548 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.2526999999999 AuxInfo=1/0/N:3,4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36SiNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.775731 0.000000 1.863873 2.964218 0.000000 1.864672 2.941844 3.102172 0.000000 1.873853 2.993222 3.032852 3.038764 0.000000 2.878335 1.461733 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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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74952 1.22060 0.89593 1.08556 0.80064 0.22802 1.97667 1.97125 1.97713 0.00928 0.01306 0.00926 0.46063 0.37635 0.46127 0.12646 0.09840 0.15746 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5.061120 6.034190 6.078590 4.402338 5.441267 6.930248 7.212800 5.576424 6.684515 6.755689 7.478789 1.788143 0.000000 2.551941 3.276341 1.103149 3.497155 4.080175 3.433145 4.521691 4.707834 5.696767 2.951387 4.908077 5.406079 6.922309 3.981665 6.289188 5.125525 7.177692 1.783264 1.788559 0.000000 2.519127 4.023747 3.317470 1.106376 3.377039 4.682544 5.049864 6.043305 5.407187 4.418268 6.079626 6.944114 6.647068 5.596410 7.204860 6.774287 7.453957 4.291686 3.079800 3.738942 0.000000 2.514382 3.337517 4.107867 1.105416 3.227056 4.029672 4.102326 5.177808 4.069469 4.146087 5.361778 6.156655 5.295502 5.323789 6.342936 6.238646 6.317861 4.941725 4.291113 4.509430 1.788032 0.000000 2.552891 3.287723 3.488137 1.103146 4.081784 3.448807 4.525129 4.727199 4.896654 2.963723 5.707796 5.427021 6.276380 3.996523 6.927957 5.144743 7.173163 4.505540 3.711820 3.467786 1.788632 1.783919 0.000000 2.531048 3.237649 3.312875 4.080329 1.104005 4.617502 3.048642 5.552187 3.728413 5.413834 3.086537 6.900521 4.315305 6.790289 3.774561 7.454370 4.336714 3.043925 3.712507 4.296322 4.382134 4.262006 4.970823 0.000000 2.532430 3.231363 4.081449 3.322119 1.103994 4.613450 3.028977 5.546274 3.062575 5.413561 3.705304 6.896450 3.744443 6.790771 4.286238 7.453086 4.304612 4.254188 4.396227 4.969427 3.709706 3.061113 4.310150 1.783517 0.000000 2.498652 3.961973 3.304420 3.295409 1.106462 5.270956 4.209856 6.446711 4.652933 5.727609 4.666093 7.717893 5.424350 7.131629 5.435737 8.034674 5.778237 3.484437 3.212599 4.352891 3.190493 3.483991 4.343189 1.789463 1.789251 0.000000 4.557916 2.722777 5.500554 5.505075 5.457169 2.188201 2.467315 1.093708 2.929377 3.440216 2.908060 2.167192 3.679102 3.909157 3.661984 3.442088 3.998608 5.546094 6.554482 5.387966 6.559612 5.537471 5.407320 5.420021 5.411376 6.517462 0.000000 3.656888 2.694883 5.450311 3.989879 3.839927 3.370597 2.169686 3.625345 1.095815 4.477377 3.433372 4.826635 2.187759 5.492211 3.921035 5.658036 3.449224 5.765254 6.176251 5.817927 4.968898 3.413317 4.343416 4.250998 3.197526 4.785554 3.301920 0.000000 2.784973 2.739109 2.880726 2.882137 4.687714 2.196827 4.177278 3.445570 5.035230 1.093839 5.046744 3.905989 6.414340 2.156099 6.423403 3.433899 7.011131 3.695219 3.557332 2.252051 3.573182 3.684879 2.252666 5.179711 5.180962 5.197196 4.363182 4.829591 0.000000 3.674673 2.695852 4.027472 5.463003 3.848477 3.368997 2.169537 3.606394 3.433341 4.487609 1.095761 4.809319 3.921279 5.497638 2.187965 5.651708 3.449432 3.467815 5.015041 4.364430 6.192772 5.762890 5.837985 3.213316 4.232519 4.807302 3.269181 4.328002 4.850916 0.000000 6.336288 4.648636 6.928936 6.936618 7.624630 3.454145 4.858713 2.164538 5.271446 3.909112 5.256723 1.096614 6.010761 3.427580 5.997715 2.179133 6.346646 7.091077 7.964065 6.440959 7.977187 7.084314 6.462963 7.673559 7.668433 8.610358 2.476282 5.359766 5.002591 5.335028 0.000000 5.651289 4.663523 7.326280 6.298856 5.126959 5.415210 3.446808 5.246798 2.176995 6.723455 3.921572 6.415442 1.095950 7.663865 3.441074 7.549446 2.180835 7.345069 8.062031 7.837646 7.158776 5.659746 6.803544 5.143260 4.292973 6.057034 4.447177 2.519632 7.174608 5.017191 6.608760 0.000000 5.204454 4.650375 5.104436 5.111874 7.085564 3.455407 5.901076 3.912115 6.662027 2.164806 6.667719 3.427834 7.967915 1.096625 7.972665 2.179874 8.553161 5.757136 5.757154 4.191870 5.780104 5.751999 4.202665 7.495170 7.497417 7.652679 5.005741 6.403421 2.460896 6.414340 4.342658 8.666021 0.000000 5.663162 4.664079 6.334672 7.326127 5.133908 5.414011 3.446617 5.233205 3.921284 6.730176 2.177002 6.401830 3.441059 7.667523 1.095953 7.544258 2.180772 5.713075 7.207239 6.823496 8.061053 7.328085 7.847374 4.321463 5.114841 6.074917 4.422226 5.016949 7.189062 2.519810 6.587951 4.348888 8.673932 0.000000 6.618117 5.394842 6.810295 6.819613 8.306749 3.970645 6.197864 3.452812 6.793832 3.450782 6.789379 2.187202 7.850142 2.186792 7.846215 1.094901 8.331081 7.209211 7.684130 6.010955 7.704705 7.204504 6.030325 8.541274 8.540614 9.105150 4.345568 6.650225 4.334809 6.642934 2.522313 8.478124 2.522293 8.471908 0.000000 6.427837 5.387815 7.674850 7.655292 5.666573 6.192182 3.936288 5.890346 3.444560 7.607841 3.444742 7.075012 2.181710 8.550264 2.181688 8.337055 1.095712 7.325009 8.480104 8.234555 8.452373 7.288032 8.228381 5.173145 5.140380 6.610985 4.913720 4.357049 8.105718 4.357246 7.146232 2.514209 9.606279 2.514131 9.258529 0.000000 0.5114157 0.3709716 0.2528041 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 9661 LenP2D= 31027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -925.762284519158 -925.928033361714 -0.165748842555 -926.196166074244 -0.268132712530 -926.189743795721 0.006422278523 -926.201837752418 -0.012093956698 -926.202311810736 -0.000474058318 -926.202321677489 -0.000009866753 -926.202324096900 -0.000002419411 -926.202415493460 -0.000091396561 -926.202415904344 -0.000000410883 -926.202415853969 0.000000050375 -926.202416119043 -0.000000265074 -926.202416122555 -0.000000003512 -926.202416122832 -0.000000000277 -926.202416122823 0.000000000010 -926.202416122839 -0.000000000017 -926.202416123 16 9.229912630435e+02 -4.770635008306e+03 1.620289884181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35777226e-02 4.72245714e-02 1.78260339e-02 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 14 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000752492 -0.004156390 0.002707954 -0.002126114 -0.006129720 0.006070168 -0.008456940 0.001722481 -0.000497036 -0.001120256 0.008035703 -0.008398458 0.004989146 -0.002086194 0.001759909 0.059774995 0.036312427 0.002595354 -0.047010631 0.028382592 0.001371241 -0.017148935 -0.011143301 0.025760917 0.014629741 -0.008631524 -0.024155136 -0.017489121 -0.008248195 -0.027112646 0.014066161 -0.011134727 0.023193977 -0.007119776 -0.004841136 0.012387620 0.006984798 -0.003787934 -0.011785630 -0.007564581 -0.003546960 -0.012598640 0.006119233 -0.004798520 0.011659777 -0.012179375 -0.007019884 -0.000716317 0.011636145 -0.007972491 -0.000639534 -0.000965088 -0.002171180 0.006036641 0.000442227 0.007493323 -0.000096223 -0.007296231 -0.001109719 -0.002127889 0.000892628 0.008465369 -0.003144646 0.006066201 -0.003038240 -0.002185855 -0.005579749 -0.001984527 -0.004480054 0.000656334 -0.001990568 0.006739450 0.006690127 -0.002441325 -0.001312658 0.000473754 0.007667636 -0.000234211 0.005436886 0.003114993 0.002653014 -0.005395709 0.003597268 -0.002603965 0.005575373 0.003170978 -0.002580642 -0.005132255 0.003532183 0.002569543 -0.003468226 -0.002188509 0.005695464 0.003279482 -0.001874775 -0.005994159 -0.003428665 -0.001619682 -0.005915406 0.003217709 -0.002450103 0.005761501 -0.005865570 -0.003303645 -0.000198701 0.005663791 -0.003825706 -0.000184722 0.059774995 0.011556637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -926.230274427790 -926.230731555115 -0.000457127325 -926.230732104772 -0.000000549658 -926.230871280605 -0.000139175832 -926.230869615075 0.000001665530 -926.230871974332 -0.000002359257 -926.230871997026 -0.000000022695 -926.230872067596 -0.000000070570 -926.230872070431 -0.000000002835 -926.230872070527 -0.000000000096 -926.230872070536 -0.000000000009 -926.230872071 11 9.217353471549e+02 -4.728177310661e+03 1.599527587984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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0.34921 0.00028 0.15039 -0.34483 -0.15014 -0.14489 0.18612 0.67403 0.09027 -0.01751 0.07294 -0.05330 0.02937 -0.58113 0.11763 0.40515 -0.02591 0.54671 -0.00722 0.31585 -0.03030 -0.69014 -0.10577 -0.61778 -0.02132 -0.16519 -0.02162 0.04287 0.68585 -0.00732 -0.17858 0.00989 -0.99580 0.09183 -2.00935 -0.02294 -1.33911 0.82788 0.30444 -0.53970 0.00302 -0.04883 -0.53665 0.02734 -0.26611 0.05389 -0.09100 0.23688 0.49837 0.37775 -0.00223 0.05143 -0.70164 -0.23592 -0.65869 -0.46963 0.00835 -0.01396 -0.00951 0.00422 0.38512 -3.13688 -0.21532 0.06889 -1.41614 -0.75531 -0.34674 -1.08832 0.70741 0.79359 0.02592 -0.29215 -0.63051 -0.21339 -0.00093 0.07270 0.22044 -0.00422 -0.91754 -0.05484 -0.61527 0.04560 0.62530 -0.05969 -0.04213 -0.40682 -0.57439 -0.45449 -0.04243 0.04410 -0.00722 -0.00114 0.12459 -0.02022 -2.22763 -1.13470 -0.03483 -0.69283 0.04164 0.37237 -0.00237 -1.22772 -0.58426 2.96242 1.48099 -0.41358 0.01204 0.37311 -1.62289 1.10542 -0.55099 -0.00039 0.02791 -0.04516 -0.02496 -0.07766 -0.08173 0.12964 -0.00035 0.01360 -0.01013 0.00035 0.01072 -0.00309 -0.00074 -0.00069 -0.00018 0.00153 -0.04267 -0.01405 -0.03396 -0.00433 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74954 1.22057 0.89647 1.08467 0.80879 0.27810 1.97584 1.96958 1.97626 0.00948 0.01365 0.00960 0.46012 0.36440 0.45666 0.13049 0.09817 0.14490 1.15917 0.83107 0.78944 0.88860 0.91746 0.98204 1.17860 0.16397 0.33657 0.49430 1.17416 0.81440 0.70241 0.84032 0.92307 0.91172 0.91879 0.25114 0.23007 0.25251 1.17416 0.81440 0.70246 0.83982 0.91558 0.90699 0.93080 0.24180 0.21783 0.27333 1.17415 0.81437 0.70283 0.84208 0.93343 0.90830 0.91581 0.27222 0.23673 0.24538 1.17446 0.81406 0.76843 0.31335 0.84673 0.91111 0.79009 -0.03715 -0.19601 0.17411 1.17442 0.81396 0.76107 0.38550 0.82510 0.79950 0.92878 -0.00370 0.09195 -0.13455 1.17433 0.81408 0.74999 0.52346 0.93343 0.89438 0.80383 0.11125 0.07556 0.25648 1.17441 0.81401 0.75472 0.53552 0.87162 0.80172 0.93548 0.07988 0.17498 0.20850 1.17431 0.81409 0.74814 0.51782 0.90026 0.92275 0.81419 0.05650 0.16583 0.27037 1.17441 0.81401 0.75471 0.53595 0.88135 0.80657 0.92093 0.12508 0.20623 0.13322 1.17443 0.81412 0.75535 0.53104 0.90877 0.93140 0.76009 -0.02953 0.14957 0.23989 1.17442 0.81414 0.75567 0.52615 0.87598 0.80038 0.92595 0.11314 0.19784 0.03251 1.17442 0.81411 0.75439 0.53224 0.92145 0.91701 0.76327 0.12435 0.00504 0.24487 1.17442 0.81415 0.75569 0.52605 0.86830 0.79630 0.93769 0.05373 0.16721 0.12237 1.17437 0.81422 0.75002 0.52511 0.91950 0.90588 0.79149 0.11459 0.02622 0.24603 1.17442 0.81418 0.75498 0.53877 0.88657 0.80546 0.90991 0.16167 0.21255 -0.01789 0.50274 0.25655 0.50199 0.26795 0.50413 0.24129 0.50199 0.26794 0.50273 0.25669 0.50416 0.24232 0.50303 0.24139 0.50300 0.24037 0.50266 0.26099 0.51518 0.23617 0.51373 0.23255 0.52116 0.25436 0.51373 0.23194 0.51685 0.26510 0.51561 0.25771 0.51721 0.26384 0.51561 0.25770 0.51633 0.26003 0.51564 0.25610 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 Si N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.352701 -0.741216 -1.018593 -1.017177 -1.045302 0.440826 0.357968 -0.336789 -0.350835 -0.384269 -0.352460 -0.235129 -0.216181 -0.251142 -0.215909 -0.267435 -0.240607 0.240709 0.230064 0.254583 0.230068 0.240582 0.253527 0.255572 0.256628 0.236349 0.248649 0.253722 0.224473 0.254331 0.218054 0.226683 0.218955 0.226694 0.223645 0.228259 0.00000 7.18380258e-01 4.82396603e-01 5.60802687e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8259 1.2261 0.1425 2.2040 -105.2027 -102.9381 -107.9040 -4.6090 1.4880 -1.7997 0.1456 2.4101 -2.5557 -4.6090 1.4880 -1.7997 -5.0519 -68.7206 10.8055 -1.9455 -49.3557 -9.0153 23.7859 -27.6918 -4.0986 0.5124 -3112.4266 -2324.3802 -762.1676 -93.1041 -196.1037 37.9139 119.3804 -241.3671 141.5701 -892.5803 -677.4133 -557.1024 26.1328 -81.8841 -29.8314 0 -926.2308721 8.057E-9 3.826E-5 0.1082522,1.7918787,-1.900131,-3.4266782,1.1063284,-1.3380496 C01 [X(C15H19N1Si1)] 0.7183803 0.4823966 0.0560803 @ -0.000035641 0.000133323 -0.000038046 -0.000094039 -0.000148375 -0.000116043 -0.000075665 0.000016020 -0.000011662 -0.000011899 0.000035852 -0.000018219 0.000039841 -0.000038571 0.000026738 0.000084471 0.000002063 0.000124993 0.000068773 -0.000007421 0.000005086 0.000060531 0.000027827 0.000022661 -0.000091461 0.000030555 0.000028823 -0.000008805 -0.000040494 -0.000033780 0.000022630 0.000017140 -0.000021717 -0.000031392 0.000023428 -0.000022589 0.000060529 -0.000015076 0.000003032 0.000026423 0.000026287 0.000002006 0.000018364 0.000002938 0.000011563 -0.000053954 -0.000052387 0.000004887 -0.000007874 -0.000013766 0.000006205 0.000033114 0.000022646 0.000006266 0.000030111 -0.000027013 -0.000020108 0.000017451 0.000003653 0.000008396 0.000032736 -0.000001478 0.000052667 -0.000038551 -0.000024240 -0.000006822 0.000015651 -0.000009391 0.000000879 -0.000014925 -0.000018148 -0.000004167 0.000030741 0.000002492 -0.000005965 0.000009659 -0.000000382 0.000033917 -0.000023608 -0.000014179 -0.000029092 0.000002419 0.000033391 0.000020544 -0.000054589 0.000016814 -0.000019371 -0.000022835 0.000009586 -0.000011358 0.000003393 -0.000004814 0.000007675 0.000001729 0.000001440 -0.000000516 0.000003199 0.000010647 -0.000006999 0.000000907 -0.000003863 0.000001218 0.000002721 0.000003259 -0.000005690 -0.000000155 0.000000235 0.000004589 222.2526999999999 AuxInfo=1/0/N:3,4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36SiNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000140228 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H19NSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.2526999999999 0 1 AuxInfo=1/0/N:3,4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36SiNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10608.inp" -scrdir="/scratch/" chk=000140228-Freq.chk nprocshared=8 mem=21GB #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 000140228 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 28 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000248 0.000059 0.125945 0.028827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.463528e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1280.6834701989 216 496 216 65 65 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 36 36 36 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 0 222.2526999999999 AuxInfo=1/0/N:3,4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36SiNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.835819 0.000000 1.913164 3.073592 0.000000 1.913230 3.074945 3.166810 0.000000 1.905404 3.004278 3.107630 3.107103 0.000000 2.896064 1.424199 3.680249 3.684547 4.382167 0.000000 2.821451 1.451807 4.140865 4.132207 3.110586 2.457259 0.000000 4.216222 2.486155 4.995580 5.001121 5.462187 1.429137 2.833609 0.000000 3.634718 2.488870 5.270407 4.462904 3.602792 3.329764 1.417400 3.473778 0.000000 3.229510 2.487537 3.550646 3.555896 5.037796 1.428993 3.786397 2.442535 4.626047 0.000000 3.645106 2.489469 4.489691 5.271646 3.608435 3.328626 1.417294 3.462190 2.446207 4.631470 0.000000 5.365474 3.775758 5.919164 5.926691 6.779773 2.470136 4.243466 1.410020 4.796982 2.812579 4.786683 0.000000 4.862408 3.784431 6.420723 5.769093 4.414063 4.599310 2.456214 4.484839 1.413656 5.958409 2.825631 5.744188 0.000000 4.635301 3.777212 4.770839 4.778369 6.444730 2.471320 4.927642 2.815576 5.682775 1.409260 5.685464 2.428604 6.949729 0.000000 4.870229 3.784798 5.797024 6.415379 4.418739 4.598437 2.456047 4.475758 2.825341 5.962608 1.413761 5.735481 2.446563 6.951898 0.000000 5.557539 4.299942 5.846206 5.854713 7.219535 2.875744 5.131970 2.459421 5.773774 2.457436 5.769876 1.413615 6.878598 1.413905 6.875257 0.000000 5.378772 4.292163 6.646867 6.629040 4.772162 5.121504 2.840584 4.913625 2.451302 6.529732 2.451513 6.164140 1.414801 7.509061 1.414770 7.372342 0.000000 2.515325 3.346367 1.105371 4.107061 3.220327 4.038835 4.124812 5.186228 5.375738 4.154288 4.112350 6.163562 6.364776 5.329877 5.340613 6.244361 6.352754 0.000000 2.519603 4.022183 1.106367 3.308834 3.388973 4.673451 5.061119 6.034189 6.078590 4.402338 5.441267 6.930247 7.212800 5.576424 6.684514 6.755690 7.478788 1.788142 0.000000 2.551940 3.276340 1.103149 3.497155 4.080175 3.433145 4.521691 4.707834 5.696767 2.951387 4.908077 5.406079 6.922309 3.981665 6.289188 5.125525 7.177692 1.783264 1.788559 0.000000 2.519128 4.023747 3.317470 1.106376 3.377039 4.682544 5.049864 6.043305 5.407187 4.418268 6.079626 6.944113 6.647069 5.596410 7.204860 6.774288 7.453957 4.291685 3.079800 3.738942 0.000000 2.514382 3.337516 4.107867 1.105415 3.227056 4.029673 4.102326 5.177807 4.069469 4.146087 5.361778 6.156654 5.295501 5.323789 6.342936 6.238646 6.317860 4.941725 4.291114 4.509430 1.788032 0.000000 2.552890 3.287722 3.488136 1.103146 4.081784 3.448807 4.525129 4.727198 4.896654 2.963723 5.707796 5.427021 6.276380 3.996523 6.927957 5.144743 7.173163 4.505539 3.711820 3.467786 1.788632 1.783920 0.000000 2.531048 3.237650 3.312875 4.080329 1.104004 4.617503 3.048642 5.552187 3.728413 5.413835 3.086537 6.900521 4.315305 6.790289 3.774561 7.454371 4.336714 3.043925 3.712507 4.296322 4.382135 4.262006 4.970823 0.000000 2.532430 3.231363 4.081449 3.322119 1.103994 4.613451 3.028977 5.546274 3.062575 5.413561 3.705304 6.896450 3.744443 6.790771 4.286238 7.453087 4.304612 4.254188 4.396227 4.969426 3.709706 3.061113 4.310150 1.783516 0.000000 2.498652 3.961974 3.304421 3.295409 1.106462 5.270957 4.209856 6.446711 4.652934 5.727609 4.666093 7.717893 5.424350 7.131630 5.435737 8.034675 5.778237 3.484438 3.212599 4.352892 3.190493 3.483991 4.343189 1.789463 1.789250 0.000000 4.557916 2.722777 5.500554 5.505074 5.457169 2.188200 2.467315 1.093708 2.929377 3.440215 2.908061 2.167192 3.679102 3.909156 3.661984 3.442089 3.998608 5.546094 6.554482 5.387966 6.559612 5.537470 5.407319 5.420021 5.411376 6.517462 0.000000 3.656888 2.694884 5.450312 3.989879 3.839928 3.370597 2.169687 3.625346 1.095815 4.477377 3.433373 4.826636 2.187759 5.492212 3.921035 5.658037 3.449223 5.765255 6.176252 5.817927 4.968898 3.413317 4.343417 4.250998 3.197527 4.785554 3.301920 0.000000 2.784972 2.739108 2.880726 2.882137 4.687714 2.196826 4.177277 3.445569 5.035230 1.093839 5.046744 3.905988 6.414340 2.156099 6.423403 3.433900 7.011130 3.695218 3.557332 2.252051 3.573182 3.684879 2.252665 5.179711 5.180961 5.197197 4.363181 4.829591 0.000000 3.674673 2.695852 4.027473 5.463002 3.848477 3.368997 2.169536 3.606394 3.433341 4.487609 1.095761 4.809319 3.921279 5.497637 2.187966 5.651708 3.449433 3.467815 5.015041 4.364430 6.192772 5.762890 5.837984 3.213317 4.232519 4.807302 3.269180 4.328002 4.850915 0.000000 6.336288 4.648636 6.928936 6.936618 7.624630 3.454145 4.858712 2.164538 5.271446 3.909112 5.256723 1.096615 6.010761 3.427580 5.997715 2.179133 6.346645 7.091078 7.964065 6.440959 7.977187 7.084314 6.462964 7.673560 7.668433 8.610358 2.476282 5.359766 5.002591 5.335028 0.000000 5.651289 4.663524 7.326281 6.298856 5.126959 5.415211 3.446809 5.246798 2.176996 6.723456 3.921573 6.415443 1.095950 7.663865 3.441075 7.549447 2.180835 7.345069 8.062032 7.837647 7.158777 5.659746 6.803544 5.143260 4.292973 6.057034 4.447177 2.519632 7.174608 5.017191 6.608760 0.000000 5.204454 4.650375 5.104436 5.111874 7.085564 3.455407 5.901076 3.912115 6.662026 2.164806 6.667719 3.427833 7.967915 1.096625 7.972665 2.179874 8.553161 5.757136 5.757154 4.191870 5.780104 5.751999 4.202665 7.495171 7.497417 7.652680 5.005741 6.403422 2.460896 6.414339 4.342659 8.666022 0.000000 5.663162 4.664079 6.334672 7.326127 5.133908 5.414011 3.446617 5.233205 3.921284 6.730176 2.177001 6.401830 3.441059 7.667523 1.095952 7.544258 2.180772 5.713075 7.207239 6.823495 8.061052 7.328084 7.847373 4.321462 5.114841 6.074917 4.422225 5.016949 7.189061 2.519810 6.587951 4.348888 8.673932 0.000000 6.618118 5.394842 6.810295 6.819613 8.306749 3.970644 6.197864 3.452812 6.793832 3.450782 6.789380 2.187202 7.850142 2.186793 7.846216 1.094900 8.331081 7.209212 7.684131 6.010955 7.704705 7.204505 6.030325 8.541275 8.540615 9.105151 4.345568 6.650225 4.334809 6.642934 2.522314 8.478125 2.522293 8.471908 0.000000 6.427837 5.387815 7.674850 7.655292 5.666573 6.192182 3.936288 5.890346 3.444560 7.607841 3.444742 7.075012 2.181710 8.550263 2.181688 8.337056 1.095712 7.325009 8.480104 8.234555 8.452373 7.288032 8.228381 5.173145 5.140380 6.610984 4.913720 4.357049 8.105717 4.357247 7.146231 2.514209 9.606279 2.514131 9.258530 0.000000 C15H19NSi 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 0 222.2526999999999 AuxInfo=1/0/N:3,4,5,16,17,12,14,13,15,8,10,9,11,6,7,2,1/E:(1,2,3)(4,5)(6,7,8,9)(10,11,12,13)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:36SiNCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s6;s7;s6;s7;s8;s9;s10;s11;s12s14;s13s15;s3;s3;s3;s4;s4;s4;s5;s5;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5114157 0.3709716 0.2528041 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= 10440 NPrTT= 51773 LenC2= 9661 LenP2D= 31027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.10D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -925.812484004921 -925.943554043012 -0.131070038091 -926.159193535285 -0.215639492273 -925.590033658707 0.569159876577 -926.161034967859 -0.571001309151 -926.230445982134 -0.069411014276 -926.230670173684 -0.000224191550 -926.230700646580 -0.000030472896 -926.230703982780 -0.000003336200 -926.230861574648 -0.000157591868 -926.230862187537 -0.000000612889 -926.230862026672 0.000000160865 -926.230862296436 -0.000000269763 -926.230862302604 -0.000000006168 -926.230862303530 -0.000000000926 -926.230862303696 -0.000000000166 -926.230862303674 0.000000000021 -926.230862304 17 9.217354228943e+02 -4.728177790923e+03 1.599528035526e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 2818572288 MDV= 2543775549 LenX= 2543775549 LenY= 2543728452 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 2818571708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754360. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.82D-15 1.00D-09 XBig12= 4.24D+02 9.74D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.82D-15 1.00D-09 XBig12= 6.23D+01 1.88D+00. 108 vectors produced by pass 2 Test12= 9.82D-15 1.00D-09 XBig12= 2.97D-01 7.90D-02. 108 vectors produced by pass 3 Test12= 9.82D-15 1.00D-09 XBig12= 6.44D-05 9.67D-04. 62 vectors produced by pass 4 Test12= 9.82D-15 1.00D-09 XBig12= 1.59D-08 1.72D-05. 8 vectors produced by pass 5 Test12= 9.82D-15 1.00D-09 XBig12= 2.69D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 9.82D-15 1.00D-09 XBig12= 7.66D-16 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 505 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.238 5.090 188.212 0.056 0.281 143.823 414.618 24.672 326.982 0.197 0.926 273.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2091.500S 2017-07-15T02:13:44.000+02:00 -65.46119 -13.99731 -9.94377 -9.93763 -9.91169 -9.91164 -9.91082 -9.90803 -9.90799 -9.89328 -9.89152 -9.88863 -9.88436 -9.88387 -9.87323 -9.87312 -9.87289 -5.08003 -3.49218 -3.48985 -3.48937 -0.83999 -0.77313 -0.74638 -0.67870 -0.67776 -0.66062 -0.64925 -0.63220 -0.61395 -0.61277 -0.55230 -0.55064 -0.53508 -0.51502 -0.47275 -0.46343 -0.43762 -0.42052 -0.41073 -0.39423 -0.39131 -0.38124 -0.37741 -0.37056 -0.36532 -0.36468 -0.35290 -0.35028 -0.34716 -0.33848 -0.33554 -0.32408 -0.32074 -0.31301 -0.30671 -0.30035 -0.27995 -0.27725 -0.26987 -0.24582 -0.23122 -0.22390 -0.21084 -0.16187 -0.04476 -0.04403 -0.02102 -0.00997 0.05375 0.05756 0.06255 0.07741 0.08911 0.09173 0.10585 0.11808 0.11975 0.12594 0.12613 0.13421 0.13747 0.14271 0.14667 0.14884 0.15691 0.15955 0.16397 0.17136 0.17697 0.17752 0.18945 0.19289 0.19740 0.21212 0.21872 0.22436 0.22574 0.22780 0.24535 0.25071 0.25107 0.25998 0.26771 0.27007 0.27871 0.28195 0.29541 0.29665 0.29860 0.31779 0.31860 0.32252 0.33690 0.34183 0.34539 0.34784 0.35538 0.35853 0.37056 0.37409 0.38028 0.39235 0.39289 0.40184 0.41548 0.41569 0.42193 0.43028 0.43207 0.43601 0.44034 0.45315 0.45748 0.46214 0.47507 0.47822 0.49454 0.51414 0.52187 0.52348 0.53543 0.55460 0.57696 0.59183 0.61140 0.61592 0.61706 0.62534 0.63424 0.66047 0.66478 0.67865 0.68991 0.70123 0.72289 0.74598 0.77772 0.78468 0.80741 0.88813 0.89685 0.91439 0.91778 0.92452 0.93717 0.93944 0.96016 0.97253 0.99518 1.01126 1.03151 1.03883 1.04917 1.07391 1.07763 1.09875 1.10259 1.11054 1.12994 1.13386 1.15085 1.16000 1.16596 1.17525 1.20085 1.23273 1.25014 1.27249 1.32964 1.34928 1.37557 1.49080 1.53770 1.58056 5.01268 5.05834 5.12209 5.63551 22.29167 22.36076 22.53558 22.55744 22.57362 22.57830 22.60296 22.60828 22.62341 22.64608 22.65888 22.67228 22.70751 22.77069 22.79759 31.61607 142.98671 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 Si N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1.352584 -0.741522 -1.018504 -1.017182 -1.045245 0.441276 0.358084 -0.336956 -0.350882 -0.384227 -0.352534 -0.235242 -0.216185 -0.251123 -0.215918 -0.267421 -0.240579 0.240703 0.230057 0.254566 0.230076 0.240586 0.253521 0.255560 0.256611 0.236303 0.248698 0.253745 0.224488 0.254337 0.218111 0.226689 0.218953 0.226684 0.223646 0.228245 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Si N C C C C C C C C C C C C C C C 1.352584 -0.741522 -0.293178 -0.292999 -0.296771 0.441276 0.358084 -0.088258 -0.097138 -0.159739 -0.098197 -0.017131 0.010504 -0.032171 0.010765 -0.043775 -0.012334 0.00000 -6.82706939e-01 5.34571016e-01 1.03501941e-03 2.36238225e+02 5.09043360e+00 1.88211792e+02 5.58601373e-02 2.81262738e-01 1.43823218e+02 -10.7694 -0.0008 0.0009 0.0011 8.5614 11.8330 14.6567 37.3278 58.9864 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8316 36.9176 58.7731 68.9099 79.7124 93.6089 96.0849 125.3486 160.0562 176.5975 196.8102 205.3502 214.3022 238.4891 243.1954 267.1783 303.8333 356.9932 409.5710 415.0429 431.1751 514.5024 525.9072 584.2817 602.3475 614.6257 615.4289 675.7670 687.6145 696.7754 698.4987 703.0330 749.3022 755.2120 764.5586 808.8642 810.3295 830.7570 850.9119 873.2945 884.6352 891.3681 906.9020 909.5887 921.2374 952.3374 959.9231 976.4161 978.1394 978.7838 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