Gaussian 09 GINC-KIMIK2067 CBGUSER 000285873 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 160.20319999999998 0 1 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,3,2,7,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:30SiCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s7;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5865.inp" -scrdir="/scratch/" chk=000285873.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000285873 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 28 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 27.9769284 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 2 4 5 6 3 13 14 7 15 16 17 18 19 20 21 22 23 24 25 8 9 10 26 11 27 12 28 12 29 30 1.8857 1.869 1.869 1.8709 1.5319 1.1148 1.1148 1.5087 1.1106 1.1106 1.0996 1.0996 1.0998 1.0998 1.0996 1.0996 1.0995 1.0995 1.1002 1.4038 1.4038 1.3972 1.0877 1.3972 1.0877 1.3985 1.0884 1.3985 1.0884 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 1 3 3 13 2 2 2 7 7 15 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 3 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 9 9 10 26 26 11 27 27 12 28 28 12 29 29 11 30 30 110.2569 110.2518 107.3334 109.6972 109.6317 109.635 116.4269 107.3457 107.3499 109.91 109.9096 105.2858 110.4036 110.5577 110.5591 109.9322 109.9317 105.3442 111.1537 111.0744 110.9651 107.8736 107.8258 107.7968 110.9748 111.0651 111.1543 107.7962 107.8241 107.8748 111.3995 111.3965 110.5926 107.8758 107.705 107.7059 120.3129 120.3127 119.3732 120.2092 119.8845 119.9062 120.2092 119.8845 119.9062 120.2522 119.835 119.9128 120.2522 119.835 119.9128 119.7037 120.1481 120.1482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 13 13 13 14 14 14 2 2 15 15 16 16 3 3 9 9 3 3 8 8 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 12 12 12 12 3 13 14 3 13 14 3 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 10 26 10 26 11 27 11 27 12 28 12 28 12 29 12 29 11 30 11 30 10 30 10 30 -60.607 175.7766 63.0123 60.6655 -62.9509 -175.7153 -179.9702 56.4134 -56.351 -57.3323 62.7865 -177.3175 -178.9346 -58.8157 61.0802 60.6254 -179.2558 -59.3598 177.3383 -62.7662 57.3483 -61.0564 58.8391 178.9536 59.3817 179.2772 -60.6083 -60.2145 60.2922 -179.9616 -179.9777 -59.471 60.2752 59.5445 -179.9488 -60.2027 -179.9884 58.1435 -58.1199 -57.7057 -179.5738 64.1628 57.7237 -64.1445 179.5921 -89.7997 89.7893 32.4368 -147.9742 147.9622 -32.4488 179.81 -0.0325 0.2172 -179.6254 -179.8102 0.0326 -0.2173 179.6254 -0.06 179.9372 179.7825 -0.2203 0.0603 -179.937 -179.7824 0.2202 -0.0986 179.9233 179.9042 -0.0739 0.0984 -179.9235 -179.9042 0.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 5855 LenP2D= 19127. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.05D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00353 0.00685 0.01148 0.01159 0.01178 0.01478 0.02050 0.02077 0.02093 0.02104 0.02108 0.02118 0.02123 0.02188 0.03501 0.03802 0.04117 0.05132 0.05463 0.05512 0.05536 0.05983 0.06001 0.06038 0.06076 0.06082 0.06138 0.07812 0.09378 0.12493 0.12796 0.13072 0.14557 0.15791 0.15952 0.15957 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16009 0.16087 0.16916 0.19102 0.20473 0.21134 0.21343 0.21437 0.21993 0.22023 0.22179 0.23752 0.24986 0.28993 0.32038 0.32095 0.32451 0.32540 0.32824 0.33680 0.33703 0.33704 0.33722 0.33724 0.33724 0.33742 0.33748 0.34916 0.34996 0.35036 0.35082 0.35179 0.35644 0.41617 0.41667 0.45198 0.45900 0.46098 0.49499 RFO step: Lambda=-2.84655540D-08. 1 2 3 0.00247991 0.00000241 0.00000000 0.00000141 0.00000011 0.00000011 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 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 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 3.64343 3.62498 3.62449 3.62249 2.94732 2.09622 2.09634 2.87921 2.09342 2.09334 2.09021 2.08982 2.09005 2.09000 2.08983 2.09007 2.08990 2.08982 2.09008 2.68232 2.68188 2.67048 2.07424 2.67100 2.07418 2.67314 2.07165 2.67271 2.07163 2.07096 1.91577 1.91603 1.89995 1.90890 1.90998 1.91316 2.00239 1.89841 1.89806 1.90568 1.90613 1.84681 1.96145 1.90308 1.90423 1.91447 1.91353 1.86451 1.93885 1.94693 1.93339 1.88348 1.88033 1.87816 1.93403 1.94576 1.93873 1.87843 1.88055 1.88368 1.94070 1.93764 1.93779 1.88191 1.88153 1.88177 2.10855 2.10961 2.06448 2.11158 2.08232 2.08928 2.11161 2.08221 2.08936 2.09693 2.09260 2.09364 2.09686 2.09248 2.09383 2.08490 2.09909 2.09919 -1.02485 3.11867 1.11515 1.07393 -1.06574 -3.06925 -3.11504 1.02848 -0.97503 -1.01631 1.08591 -3.10549 -3.11942 -1.01720 1.07458 1.06773 -3.11323 -1.02145 3.11248 -1.07893 1.02268 -1.06775 1.02402 3.12563 1.02633 3.11810 -1.06347 -1.04857 1.04666 3.13977 3.14084 -1.04712 1.04599 1.04743 -3.14053 -1.04743 -3.13477 1.02186 -1.00859 -0.99903 -3.12559 1.12716 1.01278 -1.11378 3.13896 -1.52279 1.58287 0.59728 -2.58025 2.63951 -0.53802 3.10207 -0.04317 -0.00450 3.13345 -3.10202 0.04313 0.00453 -3.13351 0.00122 3.13795 -3.13671 0.00002 -0.00128 -3.13782 3.13674 0.00021 0.00212 3.13892 -3.13460 0.00220 -0.00209 -3.13889 3.13444 -0.00236 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 0.00011 0.00014 0.00014 -0.00017 0.00001 -0.00002 -0.00007 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00005 0.00003 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00025 -0.00005 -0.00027 -0.00004 0.00005 0.00006 0.00010 -0.00044 -0.00012 0.00018 0.00026 0.00002 0.00008 -0.00006 -0.00004 -0.00001 -0.00010 0.00013 -0.00005 -0.00009 -0.00003 0.00005 0.00006 0.00008 0.00008 -0.00014 -0.00013 0.00008 0.00008 0.00004 -0.00006 -0.00004 -0.00009 0.00011 0.00003 0.00006 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00004 0.00002 -0.00002 0.00000 0.00190 0.00193 0.00221 0.00198 0.00201 0.00229 0.00185 0.00188 0.00216 0.00077 0.00073 0.00075 0.00070 0.00066 0.00068 0.00062 0.00059 0.00061 -0.00006 0.00000 -0.00013 0.00019 0.00025 0.00012 0.00026 0.00032 0.00019 -0.00006 0.00001 0.00000 -0.00023 -0.00016 -0.00018 -0.00025 -0.00018 -0.00019 0.00059 0.00058 0.00048 0.00022 0.00021 0.00011 0.00048 0.00048 0.00037 0.00075 0.00074 0.00073 0.00072 0.00082 0.00081 -0.00007 -0.00014 -0.00005 -0.00013 0.00008 0.00013 0.00007 0.00011 0.00005 -0.00003 0.00013 0.00004 -0.00008 0.00003 -0.00013 -0.00002 -0.00006 0.00002 0.00002 0.00011 0.00008 -0.00001 -0.00003 -0.00012 -0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00004 -0.00002 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00007 -0.00017 -0.00001 0.00011 0.00009 0.00005 -0.00003 0.00009 -0.00006 -0.00007 0.00002 0.00000 0.00000 0.00001 0.00005 0.00003 -0.00009 0.00006 -0.00004 -0.00004 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00010 -0.00008 0.00017 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00072 0.00079 0.00073 0.00069 0.00076 0.00070 0.00065 0.00072 0.00066 0.00039 0.00042 0.00037 0.00046 0.00048 0.00044 0.00029 0.00031 0.00027 0.00007 0.00006 0.00005 0.00008 0.00007 0.00005 0.00026 0.00025 0.00024 0.00010 -0.00005 0.00004 0.00008 -0.00008 0.00001 -0.00003 -0.00018 -0.00009 0.00016 0.00010 0.00021 0.00011 0.00005 0.00016 0.00007 0.00000 0.00011 -0.00028 -0.00027 -0.00025 -0.00024 -0.00031 -0.00030 0.00006 0.00010 0.00005 0.00009 -0.00007 -0.00010 -0.00006 -0.00009 -0.00013 0.00005 -0.00017 0.00000 0.00015 -0.00004 0.00018 -0.00001 0.00021 0.00006 0.00004 -0.00011 -0.00022 -0.00007 -0.00004 0.00012 0.00015 0.00006 0.00011 0.00013 -0.00015 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00030 -0.00012 -0.00044 -0.00005 0.00017 0.00014 0.00015 -0.00047 -0.00004 0.00012 0.00019 0.00004 0.00008 -0.00006 -0.00004 0.00005 -0.00007 0.00004 0.00001 -0.00013 -0.00008 0.00006 0.00006 0.00009 0.00008 -0.00017 -0.00012 0.00009 0.00009 0.00004 -0.00016 -0.00013 0.00008 0.00009 0.00005 0.00008 0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00262 0.00272 0.00294 0.00266 0.00277 0.00299 0.00250 0.00260 0.00282 0.00116 0.00115 0.00112 0.00115 0.00114 0.00112 0.00091 0.00090 0.00087 0.00001 0.00006 -0.00009 0.00027 0.00032 0.00017 0.00053 0.00058 0.00043 0.00005 -0.00003 0.00004 -0.00015 -0.00024 -0.00016 -0.00028 -0.00036 -0.00029 0.00075 0.00068 0.00069 0.00033 0.00026 0.00027 0.00055 0.00048 0.00048 0.00047 0.00047 0.00048 0.00048 0.00051 0.00051 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00007 0.00002 -0.00004 0.00004 0.00007 0.00000 0.00005 -0.00002 0.00015 0.00008 0.00006 -0.00001 -0.00015 -0.00008 -0.00007 0.00000 3.64358 3.62504 3.62459 3.62262 2.94716 2.09624 2.09633 2.87920 2.09341 2.09335 2.09021 2.08982 2.09004 2.08999 2.08984 2.09006 2.08990 2.08981 2.09007 2.68232 2.68187 2.67046 2.07425 2.67100 2.07418 2.67313 2.07165 2.67270 2.07163 2.07096 1.91608 1.91591 1.89951 1.90884 1.91015 1.91330 2.00254 1.89794 1.89802 1.90579 1.90632 1.84685 1.96153 1.90302 1.90420 1.91452 1.91346 1.86454 1.93886 1.94680 1.93331 1.88353 1.88040 1.87825 1.93411 1.94559 1.93861 1.87852 1.88064 1.88372 1.94054 1.93751 1.93788 1.88200 1.88158 1.88185 2.10861 2.10959 2.06445 2.11159 2.08233 2.08927 2.11165 2.08218 2.08936 2.09695 2.09259 2.09364 2.09685 2.09248 2.09385 2.08488 2.09909 2.09920 -1.02223 3.12139 1.11809 1.07660 -1.06297 -3.06626 -3.11253 1.03108 -0.97221 -1.01516 1.08706 -3.10437 -3.11827 -1.01606 1.07570 1.06864 -3.11233 -1.02057 3.11248 -1.07888 1.02259 -1.06749 1.02434 3.12581 1.02685 3.11868 -1.06304 -1.04852 1.04663 3.13981 3.14069 -1.04735 1.04583 1.04715 -3.14089 -1.04771 -3.13402 1.02253 -1.00790 -0.99869 -3.12533 1.12742 1.01333 -1.11331 3.13944 -1.52232 1.58333 0.59776 -2.57977 2.64002 -0.53751 3.10206 -0.04321 -0.00450 3.13341 -3.10201 0.04315 0.00453 -3.13349 0.00115 3.13796 -3.13675 0.00006 -0.00122 -3.13782 3.13679 0.00019 0.00226 3.13900 -3.13454 0.00219 -0.00223 -3.13896 3.13437 -0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000008 0.009446 0.002480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.856428e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 2 4 5 6 3 13 14 7 15 16 17 18 19 20 21 22 23 24 25 8 9 10 26 11 27 12 28 12 29 30 1.928 1.9183 1.918 1.9169 1.5597 1.1093 1.1093 1.5236 1.1078 1.1077 1.1061 1.1059 1.106 1.106 1.1059 1.106 1.1059 1.1059 1.106 1.4194 1.4192 1.4132 1.0976 1.4134 1.0976 1.4146 1.0963 1.4143 1.0963 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 1 3 3 13 2 2 2 7 7 15 1 1 1 17 17 18 1 1 1 20 20 21 1 1 1 23 23 24 3 3 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 6 5 6 6 3 13 14 13 14 14 7 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 9 9 10 26 26 11 27 27 12 28 28 12 29 29 11 30 30 109.7658 109.7803 108.8589 109.3717 109.434 109.616 114.7286 108.7706 108.7507 109.1872 109.2134 105.8147 112.383 109.0382 109.1046 109.6908 109.637 106.8283 111.0878 111.5507 110.775 107.9153 107.7351 107.6108 110.8117 111.484 111.0813 107.6261 107.7473 107.927 111.194 111.0184 111.0274 107.8257 107.8039 107.8173 120.8111 120.8718 118.2861 120.9844 119.3083 119.707 120.9863 119.302 119.7114 120.1455 119.897 119.957 120.1415 119.8901 119.9678 119.4557 120.2691 120.2747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 5 6 6 6 2 2 2 5 5 5 6 6 6 2 2 2 4 4 4 6 6 6 2 2 2 4 4 4 5 5 5 1 1 1 13 13 13 14 14 14 2 2 15 15 16 16 3 3 9 9 3 3 8 8 7 7 26 26 7 7 27 27 8 8 28 28 9 9 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 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 12 12 12 3 13 14 3 13 14 3 13 14 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 15 16 7 15 16 7 15 16 8 9 8 9 8 9 10 26 10 26 11 27 11 27 12 28 12 28 12 29 12 29 11 30 11 30 10 30 10 -58.7195 178.6864 63.8936 61.5319 -61.0622 -175.855 -178.4784 58.9275 -55.8653 -58.2305 62.2181 -177.9317 -178.7298 -58.2813 61.569 61.1767 -178.3748 -58.5246 178.3317 -61.8184 58.5953 -61.1779 58.672 179.0857 58.8041 178.654 -60.9324 -60.0784 59.9693 179.8954 179.957 -59.9954 59.9308 60.0131 -179.9393 -60.0132 -179.609 58.548 -57.7878 -57.2399 -179.0829 64.5813 58.0279 -63.8151 179.8491 -87.2495 90.6916 34.2215 -147.8375 151.2327 -30.8262 177.7355 -2.4735 -0.2577 179.5334 -177.7325 2.471 0.2594 -179.5371 0.0702 179.7912 -179.7201 0.001 -0.0736 -179.7836 179.7221 0.0122 0.1213 179.8467 -179.5995 0.1258 -0.1196 -179.845 179.5901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.20319999999998 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,3,2,7,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:30SiCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s7;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.885703 0.000000 2.910964 1.531866 0.000000 1.869049 3.080548 3.595677 0.000000 1.869048 3.080452 3.596150 3.056393 0.000000 1.870892 3.026267 4.442521 3.056670 3.056731 0.000000 4.244992 2.496859 1.508714 4.968940 4.969010 5.512658 0.000000 5.052718 3.329819 2.526848 5.435527 6.078852 6.196887 1.403837 0.000000 5.052480 3.329721 2.526846 6.078469 5.434989 6.197014 1.403837 2.423801 0.000000 6.355391 4.550842 3.811377 6.816998 7.338999 7.367026 2.428288 1.397160 2.795454 0.000000 6.355203 4.550773 3.811376 7.338855 6.816385 7.367134 2.428289 2.795454 1.397160 2.418725 0.000000 6.919514 5.056252 4.316822 7.660799 7.660513 7.891492 2.808114 2.424222 2.424222 1.398545 1.398544 0.000000 2.460114 1.114810 2.180031 4.017191 3.273906 3.149996 2.730537 3.727720 3.098361 4.734200 4.257419 4.957065 0.000000 2.460167 1.114800 2.180019 3.274626 4.017112 3.149513 2.730671 3.098616 3.727804 4.257688 4.734346 4.957288 1.772249 0.000000 3.114946 2.185126 1.110573 3.166460 3.928197 4.767491 2.156849 2.676097 3.382705 4.045985 4.543372 4.811176 3.107512 2.554620 0.000000 3.114773 2.185146 1.110575 3.926992 3.166870 4.767755 2.156844 3.382661 2.676138 4.543336 4.046008 4.811167 2.554776 3.107516 1.766209 0.000000 2.487143 3.277493 3.868411 1.099624 4.017788 3.280515 5.042821 5.239669 6.268421 6.571273 7.415916 7.550313 4.265881 3.088629 3.354537 4.458750 0.000000 2.486073 3.321611 3.340532 1.099620 3.264524 4.017883 4.727061 5.186302 5.863680 6.580274 7.125261 7.435828 4.330666 3.644195 2.676811 3.552405 1.777799 0.000000 2.484734 4.039042 4.620293 1.099807 3.281772 3.267088 6.032774 6.534873 7.090824 7.916620 8.380468 8.746698 4.869740 4.262990 4.210047 4.821306 1.777410 1.777079 0.000000 2.484854 4.039042 4.620598 3.281716 1.099793 3.267490 6.032791 7.091198 6.534309 8.380636 7.916001 8.746428 4.262541 4.869807 4.822249 4.210144 4.294480 3.581343 3.127962 0.000000 2.485958 3.321186 3.340670 3.264577 1.099635 4.017870 4.726726 5.863892 5.185078 7.125167 6.579021 7.435100 3.642916 4.330506 3.553747 2.676522 4.273656 3.091261 3.581714 1.777073 0.000000 2.487150 3.277512 3.869373 4.017796 1.099624 3.280455 5.043205 6.268887 5.239526 7.416084 6.570906 7.550124 3.087930 4.265624 4.460302 3.355965 4.885982 4.273732 4.294419 1.777379 1.777825 0.000000 2.492001 3.238546 4.694094 4.020070 3.275753 1.099451 5.605361 6.401944 6.056521 7.461501 7.167956 7.806239 2.967295 3.456839 5.240601 4.932499 4.291483 4.888737 4.280382 3.573074 4.290278 3.120053 0.000000 2.491962 3.239171 4.694300 3.275024 4.020095 1.099454 5.605963 6.056854 6.403037 7.168549 7.462740 7.807247 3.458549 2.967480 4.931896 5.241020 3.119406 4.289800 3.571686 4.280460 4.888646 4.291706 1.777549 0.000000 2.481643 3.994889 5.310947 3.269497 3.268962 1.100184 6.491210 7.189370 7.189186 8.401861 8.401705 8.950793 4.168765 4.168699 5.529570 5.529527 3.590110 4.276482 3.098765 3.098559 4.276123 3.589105 1.776208 1.776221 0.000000 4.897966 3.402320 2.731008 4.932770 6.124546 6.037616 2.162267 1.087681 3.410739 2.156492 3.883125 3.408449 4.059292 2.972831 2.482273 3.711680 4.579945 4.676044 6.020507 7.052123 5.932077 6.484210 6.415927 5.788576 6.968869 0.000000 4.897529 3.402152 2.731004 6.123752 4.931860 6.037848 2.162267 3.410738 1.087681 3.883125 2.156492 3.408449 2.972551 4.059290 3.711744 2.482360 6.483441 5.931246 7.051331 6.019562 4.674210 4.579608 5.788712 6.417186 6.968532 4.311445 0.000000 7.098911 5.355056 4.681803 7.375272 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0.41181 -0.00144 -0.00247 1.08384 0.28045 0.00972 -1.52704 0.86014 0.00073 0.00033 0.58949 -0.00394 1.59644 -0.00450 3.37366 0.76969 -0.00001 0.87263 -2.22333 0.03206 -0.00081 0.00547 0.02867 -0.10523 -0.12079 0.00000 -0.01452 -0.04365 0.00018 -0.00011 0.01079 0.00001 -0.07079 -0.03255 0.00524 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74952 1.22059 0.89583 1.08530 0.79877 0.25405 1.97584 1.97589 1.97588 0.00987 0.00991 0.00979 0.44535 0.44391 0.44725 0.13795 0.12889 0.11319 1.17422 0.81429 0.69920 0.78808 0.93747 0.90008 0.86794 0.22067 0.26575 0.14472 1.17424 0.81413 0.71819 0.70618 0.86566 0.93021 0.88471 0.06859 0.23953 0.14126 1.17413 0.81441 0.70399 0.82317 0.91020 0.94165 0.92332 0.23698 0.26580 0.24443 1.17413 0.81441 0.70400 0.82312 0.91036 0.94401 0.92081 0.23713 0.26798 0.24199 1.17413 0.81441 0.70412 0.82196 0.91799 0.90737 0.94796 0.24026 0.22755 0.27145 1.17440 0.81389 0.75927 0.37228 0.89902 0.92293 0.76438 -0.14966 -0.24454 0.16052 1.17436 0.81403 0.75202 0.53297 0.91495 0.93228 0.78416 0.10272 0.17677 0.24305 1.17436 0.81403 0.75201 0.53302 0.91508 0.93241 0.78391 0.10393 0.17790 0.24071 1.17439 0.81412 0.75597 0.50605 0.91441 0.93743 0.76876 0.03905 0.09587 0.22585 1.17439 0.81412 0.75598 0.50605 0.91428 0.93726 0.76905 0.03777 0.09437 0.22861 1.17438 0.81416 0.75431 0.51960 0.92798 0.91623 0.77983 0.15416 -0.02887 0.23877 0.50522 0.25588 0.50523 0.25587 0.51280 0.27541 0.51281 0.27544 0.50522 0.26023 0.50558 0.25888 0.50505 0.25744 0.50506 0.25744 0.50558 0.25894 0.50522 0.26024 0.50537 0.25949 0.50537 0.25951 0.50516 0.26191 0.52072 0.24120 0.52072 0.24121 0.52027 0.25396 0.52027 0.25398 0.52026 0.24942 -0.5639 0.0020 -0.0004 0.5639 -79.5770 -77.7776 -85.6966 0.0685 2.3412 -0.2188 1.4400 3.2394 -4.6795 0.0685 2.3412 -0.2188 126.8566 0.0411 -6.2167 50.6892 0.2296 9.3815 31.4192 -0.4423 4.4258 -0.5329 -4019.0849 -589.4954 -430.0945 7.3703 68.9188 4.7558 1.6571 -6.2266 2.7600 -793.2175 -830.9093 -177.5940 -1.3481 -15.2845 2.8829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.20319999999998 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,3,2,7,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:30SiCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s7;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.928019 0.000000 2.943738 1.559654 0.000000 1.918257 3.146174 3.610750 0.000000 1.917996 3.146241 3.640970 3.130363 0.000000 1.916940 3.127495 4.547079 3.130706 3.134006 0.000000 4.320515 2.561972 1.523614 5.016011 5.030991 5.686698 0.000000 5.139349 3.389511 2.559614 5.503165 6.165482 6.367248 1.419424 0.000000 5.156181 3.421144 2.560182 6.148891 5.505119 6.420790 1.419190 2.436809 0.000000 6.461558 4.625342 3.862330 6.904388 7.439252 7.565971 2.465163 1.413155 2.819705 0.000000 6.475226 4.648850 3.862943 7.430866 6.900659 7.611413 2.465225 2.819765 1.413434 2.443156 0.000000 7.042406 5.149446 4.377337 7.761432 7.761252 8.125729 2.854278 2.450670 2.450666 1.414565 1.414338 0.000000 2.514782 1.109274 2.190939 4.093823 3.336869 3.296024 2.785154 3.768648 3.194746 4.792740 4.354927 5.040201 0.000000 2.514545 1.109335 2.191326 3.361223 4.092592 3.269593 2.791739 3.153868 3.817162 4.328824 4.834910 5.050897 1.769698 0.000000 3.112733 2.187899 1.107788 3.132557 3.963436 4.817161 2.164719 2.712237 3.407909 4.101768 4.592960 4.874584 3.100320 2.540079 0.000000 3.107124 2.188736 1.107750 3.904251 3.163191 4.832250 2.164001 3.418229 2.697319 4.599846 4.091504 4.873205 2.545823 3.101238 1.778999 0.000000 2.535739 3.346021 3.891861 1.106094 4.097509 3.355650 5.107143 5.320641 6.360677 6.674434 7.532064 7.671970 4.349482 3.186717 3.320823 4.448545 0.000000 2.541881 3.386709 3.345896 1.105888 3.337742 4.101003 4.742839 5.231805 5.890477 6.640588 7.172581 7.499128 4.392477 3.722755 2.649356 3.523825 1.788569 0.000000 2.531409 4.109554 4.640158 1.106008 3.353354 3.328356 6.084146 6.608064 7.165633 8.010181 8.477437 8.853251 4.957619 4.357457 4.183655 4.800028 1.786618 1.785035 0.000000 2.531653 4.109966 4.662609 3.350512 1.105982 3.335339 6.095645 7.179903 6.608098 8.484792 8.005701 8.852527 4.340633 4.956623 4.848196 4.203128 4.369598 3.646425 3.198431 0.000000 2.540742 3.382396 3.374093 3.339874 1.105892 4.103076 4.753379 5.927634 5.199767 7.196299 6.608315 7.492946 3.682495 4.398143 3.600636 2.662196 4.354859 3.170453 3.654816 1.785192 0.000000 2.535356 3.349038 3.941032 4.097484 1.106016 3.357479 5.135586 6.375318 5.347913 7.537080 6.688421 7.676892 3.162619 4.339776 4.520084 3.392301 4.972629 4.354795 4.370343 1.786672 1.788641 0.000000 2.535864 3.340461 4.816288 4.098557 3.351216 1.105927 5.803711 6.587202 6.316138 7.678150 7.446488 8.066075 3.128530 3.567180 5.308061 5.020749 4.370889 4.978247 4.347880 3.639789 4.374180 3.199930 0.000000 2.533443 3.336777 4.798643 3.344196 4.099581 1.105886 5.791739 6.238795 6.642292 7.383112 7.728151 8.061991 3.602653 3.097146 4.975983 5.305591 3.193834 4.368842 3.628955 4.352814 4.977046 4.371693 1.787415 0.000000 2.533662 4.097294 5.407688 3.343839 3.348645 1.106022 6.653235 7.353301 7.399517 8.595302 8.635197 9.177612 4.314787 4.293303 5.572294 5.584364 3.664576 4.356660 3.164311 3.173527 4.361561 3.667143 1.787278 1.787396 0.000000 4.973524 3.448714 2.760029 4.993025 6.216214 6.177301 2.178280 1.097640 3.432656 2.176970 3.917388 3.442851 4.086724 3.010480 2.515042 3.747314 4.646830 4.726266 6.086876 7.144735 6.014056 6.589874 6.564409 5.933808 7.105660 0.000000 5.004431 3.503869 2.760941 6.191420 4.991182 6.275209 2.177974 3.432620 1.097607 3.917294 2.177240 3.442819 3.095441 4.159286 3.729615 2.487642 6.575364 5.948798 7.122562 6.082936 4.662668 4.687182 6.071247 6.668465 7.190581 4.341015 0.000000 7.204403 5.425368 4.736249 7.465468 8.326193 8.230562 3.454673 2.177885 3.915951 1.096268 3.438074 2.179798 5.676456 4.963596 4.806020 5.551103 7.097165 7.209081 8.565287 9.340411 8.102403 8.487569 8.405413 7.926199 9.250744 2.503535 5.013536 0.000000 7.226028 5.460858 4.736963 8.316039 7.455363 8.304633 3.454630 3.916001 2.178054 3.438174 1.096259 2.179703 5.009610 5.734679 5.540174 4.790904 8.487767 8.064768 9.330901 8.554802 7.155809 7.110475 8.025951 8.491082 9.316459 5.013619 2.503752 4.346387 0.000000 8.112092 6.205861 5.473197 8.834035 8.830612 9.127162 3.950179 3.444843 3.444931 2.182845 2.182701 1.095903 6.042872 6.054013 5.950842 5.949419 8.704974 8.574362 9.929424 9.925882 8.564706 8.704664 9.025212 9.023076 10.193900 4.348690 4.348791 2.514391 2.514432 0.000000 1.8045286 0.3152607 0.3014562 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 6328 NPrTT= 30686 LenC2= 5826 LenP2D= 18963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.14D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -718.313316391188 -718.454430113672 -0.141113722484 -718.707920321867 -0.253490208195 -718.705986468085 0.001933853781 -718.709888464845 -0.003901996759 -718.710057824305 -0.000169359461 -718.710066625368 -0.000008801062 -718.709964149966 0.000102475402 -718.709964428519 -0.000000278553 -718.709964504817 -0.000000076299 -718.709964557405 -0.000000052588 -718.709964561981 -0.000000004576 -718.709964562281 -0.000000000300 -718.709964562298 -0.000000000017 -718.709964562330 -0.000000000032 -718.709964562 15 7.159221651548e+02 -3.191708767692e+03 1.003556263972e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21840840e-01 8.01052996e-04 -1.48087779e-04 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 14 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 0.002364780 0.000022907 0.002787252 0.000580940 0.000358201 0.013373170 0.000401983 -0.000260733 -0.010032049 -0.002286638 0.008539661 -0.006432016 -0.002356454 -0.008885489 -0.005945788 -0.006759274 0.000299672 0.008581315 -0.007556022 -0.000219173 -0.009211222 -0.001637176 0.003089236 -0.000004920 -0.001631709 -0.003100343 0.000136055 0.004897293 0.009472722 0.002100925 0.004827412 -0.009359426 0.002579589 0.009166176 0.000052944 0.002737329 0.001441645 0.002444370 -0.002038564 0.001384990 -0.002542799 -0.001885595 -0.000444286 0.000134684 0.002540864 -0.000468137 -0.000005787 0.002562293 0.000661177 0.003889048 0.001265198 0.001022343 0.001180975 -0.004116946 -0.003686625 0.000935385 -0.001202193 -0.003705565 -0.000982254 -0.001150410 0.001033736 -0.001382126 -0.004025691 0.000618499 -0.003789550 0.001499240 0.000673090 -0.002993554 0.002816561 0.000734671 0.003124303 0.002566713 -0.004252116 0.000026492 0.001021044 -0.003332405 0.005144815 -0.001892877 -0.003346099 -0.005230136 -0.001618366 0.002879533 0.004616767 0.000574788 0.002852522 -0.004599630 0.000824890 0.005921714 0.000018821 0.001589411 0.013373170 0.004111637 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -718.715911748918 -718.715952166936 -0.000040418017 -718.715995055266 -0.000042888330 -718.715995315719 -0.000000260453 -718.715995327177 -0.000000011458 -718.715995456992 -0.000000129815 -718.715995464910 -0.000000007919 -718.715995465065 -0.000000000155 -718.715995465071 -0.000000000006 -718.715995465078 -0.000000000007 -718.715995465 10 7.152868830209e+02 -3.167620628280e+03 9.918474672762e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884461. IVT= 101266 IEndB= 101266 NGot= 402653184 MDV= 311014704 LenX= 311014704 LenY= 310987367 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= 13530 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 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 -65.428491 -9.908221 -9.901020 -9.900991 -9.899609 -9.898276 -9.898089 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0.53306 -0.03429 1.82339 3.06539 0.98093 0.55059 0.00442 0.93657 -2.19640 0.02904 0.00612 0.00822 0.02382 -0.10320 -0.11810 -0.00099 -0.00176 -0.00006 -0.02821 0.00127 0.00166 0.00296 -0.07140 -0.03866 0.00454 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 0.74953 1.22058 0.89608 1.08535 0.79933 0.30304 1.97483 1.97473 1.97476 0.01039 0.01051 0.01037 0.43690 0.43409 0.43759 0.13970 0.13317 0.11676 1.17427 0.81431 0.69990 0.79526 0.91516 0.90462 0.86235 0.22438 0.25639 0.14863 1.17427 0.81414 0.71803 0.71162 0.85516 0.93234 0.87925 0.06994 0.23489 0.14463 1.17418 0.81445 0.70280 0.83168 0.90480 0.92624 0.91514 0.23871 0.26953 0.24971 1.17418 0.81445 0.70286 0.83119 0.90495 0.92908 0.91224 0.23802 0.27361 0.24494 1.17418 0.81445 0.70306 0.83048 0.91203 0.90380 0.93026 0.24547 0.22831 0.27399 1.17444 0.81393 0.75809 0.39541 0.89388 0.91412 0.75837 -0.14862 -0.24314 0.17105 1.17440 0.81405 0.75158 0.54990 0.90841 0.92565 0.77629 0.09675 0.17060 0.24553 1.17440 0.81405 0.75163 0.55054 0.90817 0.92535 0.77641 0.09844 0.17189 0.24751 1.17442 0.81415 0.75566 0.51843 0.90682 0.93043 0.76443 0.03761 0.09279 0.23304 1.17442 0.81415 0.75572 0.51792 0.90679 0.93049 0.76429 0.03894 0.09233 0.23164 1.17442 0.81418 0.75424 0.53302 0.92249 0.90816 0.77278 0.15044 -0.02711 0.24258 0.50699 0.25705 0.50713 0.25735 0.51343 0.27497 0.51365 0.27588 0.50321 0.26452 0.50353 0.26238 0.50315 0.26159 0.50313 0.26179 0.50353 0.26299 0.50322 0.26425 0.50316 0.26346 0.50321 0.26368 0.50304 0.26454 0.51647 0.25354 0.51648 0.25332 0.51647 0.26175 0.51646 0.26168 0.51615 0.25806 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 Si 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 1.292283 -0.795260 -0.534260 -1.027243 -1.025515 -1.016031 0.512474 -0.413151 -0.418395 -0.227786 -0.226683 -0.245217 0.235958 0.235529 0.211602 0.210473 0.232271 0.234091 0.235254 0.235077 0.233474 0.232528 0.233379 0.233106 0.232419 0.229995 0.230199 0.221779 0.221857 0.225792 0.00000 -2.17614666e-01 2.11349481e-03 2.23109488e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5531 0.0054 0.0567 0.5560 -79.3133 -77.8103 -86.0834 -0.0146 2.2121 0.0898 1.7557 3.2587 -5.0144 -0.0146 2.2121 0.0898 128.4685 0.3289 -5.6622 50.6791 -0.3173 9.4965 29.6262 -0.5825 3.9218 0.3401 -4163.9414 -605.3277 -437.2548 6.8611 89.6163 4.8409 -1.0918 9.5059 -2.4356 -818.7392 -861.9064 -181.7087 -0.4968 -9.9398 4.8226 0 -718.7159955 5.809E-9 1.193E-5 1.3053367,2.4227727,-3.7281094,-0.0108903,1.6446161,0.0667383 C01 [X(C11H18Si1)] -0.2176147 0.0021135 0.0223109 @ -0.000024422 0.000012652 -0.000023925 0.000041034 0.000005669 0.000026045 0.000005126 -0.000000014 0.000000768 -0.000011100 0.000020846 -0.000031158 -0.000010976 -0.000036268 -0.000013175 -0.000023833 0.000012714 0.000039878 -0.000007686 0.000005081 -0.000003866 0.000001966 -0.000006088 -0.000008303 0.000004652 -0.000000628 0.000009479 0.000002901 -0.000007437 -0.000011952 -0.000005051 0.000001649 -0.000005994 -0.000001009 0.000003490 0.000000751 -0.000012228 -0.000004151 -0.000004992 -0.000006394 0.000000193 -0.000000826 -0.000003633 -0.000002819 0.000001979 -0.000002762 -0.000004683 0.000001918 0.000006860 -0.000008052 -0.000005989 -0.000002102 -0.000018752 0.000002042 0.000003011 -0.000007218 0.000009104 0.000004236 0.000003626 0.000011412 0.000003457 0.000003493 0.000014516 0.000001344 0.000009564 0.000016467 0.000014673 0.000005323 -0.000007104 0.000014263 0.000008816 -0.000011300 0.000008998 0.000006653 0.000012159 0.000000833 -0.000002246 -0.000008856 -0.000001058 -0.000001592 0.000005712 0.000000231 -0.000000238 -0.000012360 -0.000000738 -0.000000041 0.000002644 -0.000000592 0.000000460 -0.000005074 160.20319999999998 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,3,2,7,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:30SiCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s7;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000285873 EM64L-G09RevD.01 28-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H18Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 160.20319999999998 0 1 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,3,2,7,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:30SiCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s7;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6437.inp" -scrdir="/scratch/" chk=000285873-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000285873 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 28 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 27.9769284 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000068 0.000017 0.032506 0.011531 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.520847e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.7703070913 164 372 164 49 49 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 30 30 30 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 0 160.20319999999998 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,3,2,7,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:30SiCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s7;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.928019 0.000000 2.943738 1.559654 0.000000 1.918257 3.146174 3.610750 0.000000 1.917996 3.146241 3.640970 3.130363 0.000000 1.916940 3.127495 4.547079 3.130706 3.134005 0.000000 4.320515 2.561972 1.523614 5.016012 5.030991 5.686698 0.000000 5.139348 3.389511 2.559614 5.503165 6.165482 6.367248 1.419424 0.000000 5.156180 3.421144 2.560182 6.148891 5.505119 6.420789 1.419190 2.436810 0.000000 6.461558 4.625342 3.862330 6.904389 7.439253 7.565971 2.465163 1.413155 2.819704 0.000000 6.475226 4.648849 3.862943 7.430865 6.900659 7.611412 2.465224 2.819765 1.413433 2.443155 0.000000 7.042406 5.149446 4.377337 7.761432 7.761252 8.125729 2.854278 2.450670 2.450666 1.414564 1.414339 0.000000 2.514783 1.109274 2.190939 4.093824 3.336870 3.296024 2.785154 3.768648 3.194746 4.792740 4.354927 5.040201 0.000000 2.514545 1.109335 2.191326 3.361223 4.092592 3.269593 2.791739 3.153868 3.817161 4.328824 4.834910 5.050897 1.769698 0.000000 3.112732 2.187898 1.107787 3.132558 3.963436 4.817160 2.164719 2.712237 3.407909 4.101768 4.592959 4.874584 3.100320 2.540079 0.000000 3.107124 2.188737 1.107750 3.904252 3.163191 4.832250 2.164002 3.418230 2.697319 4.599846 4.091504 4.873205 2.545824 3.101238 1.778999 0.000000 2.535739 3.346021 3.891861 1.106094 4.097510 3.355650 5.107144 5.320641 6.360677 6.674434 7.532064 7.671970 4.349482 3.186718 3.320824 4.448546 0.000000 2.541881 3.386709 3.345895 1.105888 3.337742 4.101003 4.742839 5.231805 5.890477 6.640588 7.172581 7.499127 4.392477 3.722755 2.649356 3.523825 1.788569 0.000000 2.531409 4.109554 4.640158 1.106008 3.353354 3.328357 6.084146 6.608064 7.165633 8.010181 8.477437 8.853251 4.957620 4.357458 4.183655 4.800028 1.786618 1.785036 0.000000 2.531653 4.109966 4.662608 3.350511 1.105982 3.335338 6.095645 7.179902 6.608098 8.484792 8.005700 8.852527 4.340633 4.956622 4.848195 4.203128 4.369598 3.646425 3.198430 0.000000 2.540742 3.382396 3.374093 3.339874 1.105892 4.103075 4.753380 5.927634 5.199767 7.196299 6.608315 7.492946 3.682496 4.398143 3.600636 2.662196 4.354860 3.170453 3.654816 1.785192 0.000000 2.535357 3.349038 3.941032 4.097484 1.106015 3.357478 5.135585 6.375317 5.347913 7.537080 6.688420 7.676892 3.162619 4.339776 4.520083 3.392301 4.972630 4.354795 4.370343 1.786672 1.788641 0.000000 2.535863 3.340460 4.816287 4.098557 3.351216 1.105926 5.803711 6.587201 6.316137 7.678149 7.446487 8.066074 3.128530 3.567179 5.308060 5.020749 4.370889 4.978247 4.347880 3.639788 4.374179 3.199930 0.000000 2.533443 3.336777 4.798642 3.344196 4.099581 1.105886 5.791739 6.238795 6.642291 7.383112 7.728150 8.061991 3.602653 3.097145 4.975982 5.305591 3.193834 4.368842 3.628956 4.352814 4.977046 4.371693 1.787414 0.000000 2.533662 4.097293 5.407688 3.343839 3.348645 1.106022 6.653235 7.353300 7.399516 8.595302 8.635196 9.177611 4.314787 4.293303 5.572294 5.584364 3.664576 4.356660 3.164311 3.173527 4.361561 3.667142 1.787277 1.787396 0.000000 4.973524 3.448714 2.760029 4.993025 6.216215 6.177301 2.178280 1.097640 3.432656 2.176969 3.917388 3.442850 4.086724 3.010480 2.515042 3.747314 4.646831 4.726266 6.086876 7.144734 6.014056 6.589874 6.564409 5.933808 7.105660 0.000000 5.004432 3.503869 2.760941 6.191421 4.991183 6.275208 2.177973 3.432620 1.097606 3.917293 2.177239 3.442819 3.095441 4.159286 3.729614 2.487642 6.575365 5.948798 7.122563 6.082936 4.662669 4.687183 6.071247 6.668465 7.190581 4.341014 0.000000 7.204403 5.425368 4.736249 7.465468 8.326193 8.230562 3.454673 2.177885 3.915951 1.096268 3.438073 2.179798 5.676456 4.963596 4.806020 5.551104 7.097166 7.209080 8.565287 9.340411 8.102403 8.487569 8.405412 7.926198 9.250744 2.503534 5.013535 0.000000 7.226028 5.460859 4.736963 8.316039 7.455364 8.304633 3.454630 3.916001 2.178054 3.438173 1.096259 2.179703 5.009610 5.734680 5.540173 4.790905 8.487767 8.064768 9.330902 8.554803 7.155810 7.110475 8.025951 8.491082 9.316459 5.013619 2.503752 4.346387 0.000000 8.112092 6.205861 5.473197 8.834035 8.830612 9.127162 3.950179 3.444843 3.444931 2.182845 2.182701 1.095902 6.042872 6.054013 5.950842 5.949419 8.704974 8.574361 9.929424 9.925882 8.564706 8.704664 9.025211 9.023076 10.193899 4.348689 4.348790 2.514390 2.514431 0.000000 C11H18Si 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 0 160.20319999999998 AuxInfo=1/0/N:4,5,6,12,10,11,8,9,3,2,7,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,11.3/rA:30SiCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s1;s3;s7;s7;s8;s9;s10s11;s2;s2;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8045288 0.3152607 0.3014562 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= 6328 NPrTT= 30686 LenC2= 5826 LenP2D= 18963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.14D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -718.339981411351 -718.471719268452 -0.131737857102 -718.714537298104 -0.242818029652 -718.712996859485 0.001540438619 -718.715791537325 -0.002794677840 -718.715917062290 -0.000125524965 -718.715923936266 -0.000006873976 -718.716005697439 -0.000081761173 -718.716006017167 -0.000000319729 -718.716006021390 -0.000000004223 -718.716006086454 -0.000000065064 -718.716006089246 -0.000000002792 -718.716006089728 -0.000000000482 -718.716006089760 -0.000000000032 -718.716006089769 -0.000000000009 -718.716006090 15 7.152868415207e+02 -3.167620648766e+03 9.918474940641e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884737. IVT= 101542 IEndB= 101542 NGot= 402653184 MDV= 311014428 LenX= 311014428 LenY= 310987091 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= 13530 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93791982. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.06D-15 1.08D-09 XBig12= 2.40D+02 9.35D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.06D-15 1.08D-09 XBig12= 5.19D+01 1.95D+00. 90 vectors produced by pass 2 Test12= 6.06D-15 1.08D-09 XBig12= 1.81D-01 6.51D-02. 89 vectors produced by pass 3 Test12= 6.06D-15 1.08D-09 XBig12= 2.35D-05 7.19D-04. 42 vectors produced by pass 4 Test12= 6.06D-15 1.08D-09 XBig12= 9.41D-09 1.25D-05. 3 vectors produced by pass 5 Test12= 6.06D-15 1.08D-09 XBig12= 1.20D-12 1.53D-07. 1 vectors produced by pass 6 Test12= 6.06D-15 1.08D-09 XBig12= 3.59D-16 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.221 -0.082 138.358 -9.542 0.124 102.001 276.645 -0.070 263.962 -27.785 0.451 163.446 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164.700S 2018-03-28T12:23:18.000+02:00 -65.42849 -9.90822 -9.90102 -9.90099 -9.89961 -9.89828 -9.89809 -9.89805 -9.87602 -9.86724 -9.86720 -9.86668 -5.04971 -3.46007 -3.46005 -3.45997 -0.77109 -0.70569 -0.66725 -0.65124 -0.63011 -0.60589 -0.60549 -0.55926 -0.53933 -0.51300 -0.45247 -0.41583 -0.41150 -0.39908 -0.37268 -0.36966 -0.36561 -0.36034 -0.35486 -0.35218 -0.34290 -0.33768 -0.33458 -0.33266 -0.30609 -0.30410 -0.29957 -0.28627 -0.25708 -0.25605 -0.24493 -0.21965 -0.20893 -0.03209 -0.03025 0.06298 0.06816 0.07172 0.07840 0.09822 0.09859 0.10693 0.12284 0.12936 0.13166 0.13978 0.14002 0.14474 0.15395 0.16077 0.16214 0.17249 0.17748 0.18156 0.19174 0.19264 0.20844 0.21027 0.21753 0.22162 0.23137 0.24167 0.25457 0.26012 0.26548 0.26799 0.27980 0.28756 0.29336 0.29803 0.30367 0.32016 0.32486 0.33749 0.35206 0.35762 0.36228 0.36422 0.37053 0.37880 0.40858 0.40934 0.41187 0.41531 0.41662 0.43700 0.45755 0.46849 0.46970 0.49591 0.50883 0.52330 0.53177 0.54677 0.55287 0.57900 0.61564 0.63344 0.64515 0.65057 0.66872 0.74345 0.74544 0.78650 0.86599 0.89986 0.90678 0.92026 0.92724 0.93081 0.94695 0.98449 1.00943 1.02586 1.05344 1.05873 1.06617 1.07243 1.10431 1.11007 1.11130 1.14080 1.15133 1.16127 1.17618 1.20420 1.23372 1.23819 1.26595 1.32356 1.39926 1.49777 5.01347 5.01562 5.06359 5.62201 22.33413 22.53499 22.55904 22.59752 22.60722 22.61352 22.61747 22.65830 22.68065 22.69484 22.78354 142.97958 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 Si 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 1.292116 -0.795227 -0.534263 -1.027226 -1.025478 -1.015975 0.512466 -0.413136 -0.418406 -0.227797 -0.226671 -0.245218 0.235957 0.235533 0.211603 0.210474 0.232277 0.234094 0.235259 0.235080 0.233471 0.232532 0.233381 0.233107 0.232420 0.229998 0.230197 0.221785 0.221851 0.225792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Si C C C C C C C C C C C 1.292116 -0.323737 -0.112187 -0.325595 -0.324393 -0.317066 0.512466 -0.183138 -0.188209 -0.006012 -0.004819 -0.019425 0.00000 2.17635702e-01 -1.65600244e-03 2.21711007e-02 1.81220517e+02 -8.15743474e-02 1.38357752e+02 -9.54198106e+00 1.24390949e-01 1.02001113e+02 -8.9855 -0.0025 -0.0020 -0.0019 7.9619 16.4499 24.9571 36.5855 61.3267 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7983 36.2760 61.3062 64.6765 111.4419 119.7948 128.6288 135.9029 174.9036 182.0717 203.7713 222.1726 274.0898 294.8604 336.9686 402.5605 495.5895 540.9831 592.8058 617.1988 673.9668 687.9106 696.5282 698.6346 707.6205 736.2552 763.4289 789.7650 800.9317 831.0145 851.7487 887.1541 899.7249 916.8570 924.0913 939.2656 974.1206 989.5738 991.7215 1004.6759 1026.1760 1069.1418 1132.2047 1170.9436 1185.8126 1203.6962 1216.3998 1272.6851 1289.7853 1292.7921 1304.1432 1310.2348 1327.7029 1382.6805 1436.6309 1439.9282 1443.8143 1446.6656 1447.5692 1456.2617 1457.8906 1462.0497 1479.0215 1482.9433 1592.5074 1612.9388 2969.7670 2976.2878 2977.2710 2978.5883 2980.1436 3018.2872 3044.2970 3078.0191 3078.7920 3079.4999 3081.2351 3081.9223 3082.1656 3111.9051 3112.3010 3129.4882 3140.5701 3160.2423 3.2922 3.3944 2.3509 3.3369 1.0600 3.5804 1.0259 1.0352 2.7651 2.2447 2.6183 2.2979 3.5558 3.5422 2.4039 2.8153 3.2234 5.0297 3.8492 6.3672 1.9010 3.5428 2.8229 1.6411 1.5385 1.1676 2.4301 1.7249 1.2988 2.0592 1.2484 1.3782 1.5268 1.4917 1.6522 1.6893 1.3883 6.2045 1.3502 4.2001 2.1841 1.5082 1.1452 1.0517 1.1159 1.3160 2.5964 1.2001 1.2085 1.2052 1.1942 1.3676 1.2457 7.5224 1.0719 2.0261 1.0847 1.0593 1.0559 1.0510 1.0517 1.0477 1.4857 1.5050 6.0215 6.1818 1.0583 1.0344 1.0345 1.0345 1.0586 1.0997 1.1028 1.0982 1.0984 1.0985 1.0978 1.0976 1.0978 1.0866 1.0870 1.0907 1.0958 1.1014 0.0011 0.0026 0.0052 0.0082 0.0078 0.0303 0.0100 0.0113 0.0498 0.0438 0.0641 0.0668 0.1574 0.1814 0.1608 0.2688 0.4665 0.8673 0.7970 1.4290 0.5088 0.9878 0.8069 0.4720 0.4539 0.3729 0.8345 0.6339 0.4909 0.8378 0.5336 0.6391 0.7282 0.7388 0.8313 0.8781 0.7762 3.5797 0.7824 2.4978 1.3551 1.0157 0.8649 0.8496 0.9245 1.1234 2.2635 1.1453 1.1845 1.1867 1.1967 1.3833 1.2938 8.4732 1.3035 2.4751 1.3322 1.3062 1.3036 1.3132 1.3170 1.3196 1.9149 1.9500 8.9975 9.4755 5.4995 5.3987 5.4027 5.4075 5.5394 5.9026 6.0218 6.1300 6.1342 6.1378 6.1407 6.1427 6.1446 6.1998 6.2034 6.2934 6.3679 6.4810 0.0088 0.0040 0.0327 0.0429 0.0246 0.6972 0.0266 0.0220 0.6204 0.0044 2.5421 2.0363 4.6016 0.6588 0.0059 0.0004 11.2258 0.6604 4.5632 0.0471 1.5407 7.5250 5.4446 9.3366 69.2259 0.0406 27.3744 29.8626 15.4766 1.1387 0.0169 29.8221 83.5604 42.2446 177.3546 64.8418 0.2365 0.0736 0.8896 8.5913 5.1372 1.2044 13.3916 0.1637 0.1691 33.3925 0.2041 2.3157 42.7742 47.3085 16.4425 4.4155 0.0673 0.0954 1.6348 6.1488 0.0364 0.0519 0.3493 9.6852 16.8671 15.7776 20.2505 6.9277 1.3162 13.2323 1.0989 17.3205 17.6776 8.2360 55.3033 0.0360 31.9793 2.4037 4.0337 6.8311 36.9728 47.7860 33.1466 9.9041 8.0613 9.7643 48.6860 27.0568 14 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 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 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