Gaussian 09 GINC-KIMIK2032 CBGUSER 000086714 EM64L-G09RevD.01 5-Oct-2017 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 230.5300999999999 0 1 AuxInfo=1/0/N:12,9,10,11,6,8,7,5,1,2,3,4/E:(2,3,4)(9,10,11)/rA:29ClClClSiCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s6;s4s7;s5;s5;s5;s7;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20903.inp" -scrdir="/scratch/" chk=000086714.chk nprocshared=4 mem=7GB #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 000086714 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 35 35 35 28 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 34.9688527 34.9688527 34.9688527 27.9769284 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 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 4 4 8 6 9 10 11 7 13 14 8 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 2.0179 2.0223 2.0167 1.8349 1.5528 1.5394 1.5444 1.5406 1.549 1.1057 1.1062 1.5463 1.5354 1.1228 1.1192 1.1216 1.0942 1.0949 1.0947 1.0939 1.0941 1.0947 1.0939 1.0942 1.0966 1.0969 1.0961 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 3 6 6 6 9 9 10 5 5 5 7 7 13 6 6 6 8 8 12 4 4 4 7 7 16 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 7 7 7 27 27 28 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 3 8 3 8 8 9 10 11 10 11 11 7 13 14 13 14 14 8 12 15 12 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 108.6926 110.029 111.0622 109.6633 107.089 110.2397 110.9341 108.1602 110.227 108.8608 109.6315 108.98 114.6841 109.0267 108.1201 109.7722 110.0881 104.659 109.6489 110.6526 108.307 111.5144 108.439 108.1859 118.1074 107.7716 106.476 109.6332 108.8784 105.1966 111.4487 111.6284 111.3354 107.5718 107.4254 107.2012 111.6903 111.5955 111.1916 107.6301 107.2301 107.2669 111.5616 111.4429 111.3079 107.5054 107.3849 107.4156 111.9615 111.1365 112.0146 106.8846 107.2844 107.2737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 3 3 3 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 13 13 13 14 14 14 6 6 6 12 12 12 15 15 15 6 6 6 8 8 8 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 7 16 17 7 16 17 7 16 17 7 13 14 7 13 14 7 13 14 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 12 15 8 12 15 8 12 15 4 16 17 4 16 17 4 16 17 27 28 29 27 28 29 27 28 29 77.2617 -47.5724 -160.0207 -164.2035 70.9624 -41.4859 -44.9578 -169.7919 77.7598 -60.5745 62.9513 176.1865 -179.8981 -56.3723 56.8629 61.0472 -175.427 -62.1918 -56.7743 63.5377 -176.6999 62.1281 -177.5599 -57.7975 -178.7442 -58.4323 61.3302 -59.6214 60.9095 -179.3645 179.7538 -59.7153 60.0107 60.22 -179.2491 -59.5231 59.8098 179.9872 -60.1222 -177.7983 -57.6209 62.2697 -58.7441 61.4333 -178.6761 -133.5209 103.0619 -15.3641 103.3526 -20.0646 -138.4906 -11.3434 -134.7606 106.8134 172.0495 -64.0377 50.5523 -65.0417 58.8711 173.4611 53.9748 177.8875 -67.5225 -169.6765 -50.2273 69.753 67.9902 -172.5606 -52.5803 -51.1768 68.2724 -171.7474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 174 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 29 29 29 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= 7503 NPrTT= 34229 LenC2= 6635 LenP2D= 20374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.28D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00182 0.00231 0.00246 0.00267 0.00290 0.00327 0.00635 0.03397 0.03556 0.03647 0.04574 0.04687 0.04782 0.04916 0.05040 0.05286 0.05303 0.05355 0.05366 0.05446 0.05459 0.05505 0.05521 0.05554 0.05770 0.08966 0.09215 0.09314 0.09394 0.11703 0.12839 0.14399 0.14668 0.14875 0.15698 0.15977 0.16000 0.16000 0.16004 0.16004 0.16005 0.16052 0.16077 0.16149 0.16238 0.16316 0.16952 0.17872 0.20543 0.22572 0.24380 0.24825 0.24917 0.25518 0.28133 0.28335 0.28636 0.29166 0.29300 0.30205 0.31353 0.31458 0.31685 0.32152 0.32698 0.32856 0.33107 0.33521 0.34117 0.34213 0.34225 0.34282 0.34306 0.34331 0.34350 0.34361 0.34374 0.34557 0.35248 0.36726 RFO step: Lambda=-2.66960626D-08. 1 2 0.00075144 0.00000034 0.00000021 0.00000003 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 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 4.12484 4.12585 4.12622 3.58135 2.95793 2.93210 2.93581 2.93461 2.95645 2.09692 2.09709 2.94056 2.92611 2.09408 2.09497 2.09415 2.09129 2.08936 2.09067 2.09147 2.09107 2.09044 2.09157 2.09010 2.09001 2.08935 2.08388 2.09112 1.86482 1.88599 1.98309 1.88414 1.90857 1.93360 1.95098 1.87880 1.92455 1.89977 1.91011 1.89858 2.03608 1.89683 1.86520 1.89357 1.91229 1.85132 1.90310 1.94863 1.89384 1.95277 1.87689 1.88629 2.03622 1.86474 1.83963 1.92884 1.91706 1.86856 1.94249 1.95342 1.92343 1.88733 1.87938 1.87489 1.94040 1.93939 1.93375 1.88405 1.88160 1.88229 1.93725 1.92937 1.95485 1.88115 1.88507 1.87324 1.95908 1.92867 1.93506 1.87503 1.88040 1.88266 1.40473 -0.76257 -2.74635 -2.79686 1.31902 -0.66476 -0.72224 -2.88954 1.40986 -0.96609 1.18038 -3.11184 -3.05153 -0.90506 1.08590 1.16291 -2.97380 -0.98285 -1.00925 1.10489 -3.09306 1.06378 -3.10526 -1.02002 3.13666 -1.03238 1.05285 -1.01739 1.08152 -3.10943 -3.13513 -1.03622 1.05601 1.06796 -3.11631 -1.02407 1.02513 3.11165 -1.08344 -3.10508 -1.01856 1.06953 -1.03147 1.05506 -3.14004 -2.38680 1.72973 -0.34734 1.74823 -0.41843 -2.49549 -0.26562 -2.43228 1.77384 3.06985 -1.07913 0.97871 -1.04912 1.08509 -3.14026 1.01963 -3.12934 -1.07150 -3.00609 -0.91340 1.17314 1.13862 -3.05188 -0.96534 -0.92454 1.16815 -3.02850 0.00002 0.00000 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00015 -0.00007 -0.00003 0.00000 -0.00002 -0.00004 0.00010 -0.00001 -0.00002 -0.00008 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00012 0.00002 -0.00026 -0.00002 -0.00007 0.00022 -0.00026 0.00003 0.00012 0.00003 0.00008 0.00000 -0.00007 -0.00011 0.00012 0.00001 0.00009 -0.00004 0.00010 -0.00009 -0.00001 0.00011 -0.00002 -0.00009 0.00007 -0.00014 0.00008 0.00005 -0.00006 0.00000 -0.00007 0.00001 0.00010 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00006 -0.00010 0.00004 0.00001 -0.00001 -0.00001 -0.00017 -0.00017 -0.00014 -0.00023 -0.00023 -0.00021 -0.00017 -0.00017 -0.00015 -0.00046 -0.00059 -0.00062 -0.00036 -0.00049 -0.00053 -0.00045 -0.00057 -0.00061 -0.00014 -0.00022 -0.00016 -0.00024 -0.00032 -0.00026 -0.00018 -0.00026 -0.00020 -0.00043 -0.00042 -0.00042 -0.00015 -0.00014 -0.00014 -0.00026 -0.00025 -0.00025 -0.00010 -0.00011 -0.00011 -0.00028 -0.00029 -0.00029 -0.00020 -0.00021 -0.00021 0.00106 0.00091 0.00108 0.00125 0.00111 0.00127 0.00123 0.00109 0.00126 0.00013 0.00003 0.00002 0.00015 0.00006 0.00005 0.00009 0.00000 -0.00001 -0.00010 -0.00011 -0.00016 -0.00024 -0.00025 -0.00029 -0.00022 -0.00023 -0.00027 0.00011 0.00003 -0.00006 -0.00006 -0.00004 -0.00001 -0.00005 -0.00005 0.00002 -0.00001 0.00002 0.00001 -0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00008 -0.00005 0.00002 -0.00007 0.00008 0.00009 0.00001 -0.00004 -0.00001 0.00002 0.00003 -0.00001 -0.00005 0.00003 0.00007 -0.00007 -0.00002 0.00005 0.00000 -0.00006 -0.00011 0.00006 0.00007 0.00003 -0.00012 0.00001 0.00008 0.00004 0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00003 0.00001 -0.00003 -0.00005 0.00000 0.00027 0.00030 0.00028 0.00024 0.00026 0.00025 0.00026 0.00028 0.00027 0.00002 -0.00008 0.00002 0.00002 -0.00009 0.00002 0.00006 -0.00004 0.00006 0.00039 0.00037 0.00036 0.00036 0.00034 0.00033 0.00038 0.00036 0.00035 0.00001 0.00005 0.00003 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00014 -0.00010 -0.00013 -0.00011 -0.00008 -0.00010 -0.00008 -0.00004 -0.00006 0.00017 0.00013 0.00019 0.00023 0.00018 0.00025 0.00022 0.00017 0.00024 0.00021 0.00016 0.00017 0.00018 0.00013 0.00014 0.00029 0.00025 0.00026 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00015 -0.00015 -0.00012 0.00009 0.00003 -0.00021 -0.00013 -0.00007 -0.00001 -0.00007 -0.00009 0.00012 -0.00002 0.00000 -0.00007 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00004 -0.00003 -0.00024 -0.00009 0.00002 0.00031 -0.00024 -0.00001 0.00011 0.00005 0.00011 -0.00001 -0.00012 -0.00009 0.00019 -0.00005 0.00007 0.00001 0.00010 -0.00015 -0.00012 0.00017 0.00005 -0.00005 -0.00006 -0.00013 0.00016 0.00009 -0.00004 -0.00003 -0.00006 0.00002 0.00014 -0.00006 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00003 0.00006 0.00001 0.00002 -0.00002 -0.00005 -0.00004 0.00010 -0.00007 0.00005 -0.00002 -0.00006 0.00000 0.00011 0.00013 0.00014 0.00001 0.00003 0.00004 0.00009 0.00011 0.00012 -0.00044 -0.00067 -0.00060 -0.00034 -0.00058 -0.00051 -0.00038 -0.00062 -0.00055 0.00025 0.00015 0.00020 0.00012 0.00002 0.00007 0.00020 0.00009 0.00015 -0.00042 -0.00037 -0.00039 -0.00014 -0.00010 -0.00011 -0.00030 -0.00025 -0.00027 -0.00023 -0.00021 -0.00023 -0.00039 -0.00037 -0.00039 -0.00028 -0.00026 -0.00028 0.00123 0.00104 0.00127 0.00147 0.00129 0.00152 0.00145 0.00127 0.00150 0.00033 0.00019 0.00019 0.00033 0.00019 0.00019 0.00039 0.00025 0.00025 -0.00011 -0.00011 -0.00013 -0.00025 -0.00026 -0.00028 -0.00037 -0.00038 -0.00040 4.12492 4.12588 4.12601 3.58121 2.95786 2.93209 2.93575 2.93452 2.95657 2.09690 2.09709 2.94049 2.92602 2.09408 2.09498 2.09414 2.09128 2.08936 2.09066 2.09146 2.09105 2.09044 2.09156 2.09008 2.09000 2.08937 2.08390 2.09110 1.86486 1.88596 1.98285 1.88404 1.90859 1.93391 1.95074 1.87879 1.92466 1.89982 1.91021 1.89857 2.03596 1.89674 1.86539 1.89351 1.91236 1.85133 1.90320 1.94848 1.89373 1.95294 1.87694 1.88623 2.03616 1.86461 1.83979 1.92893 1.91702 1.86853 1.94243 1.95344 1.92357 1.88727 1.87937 1.87485 1.94041 1.93942 1.93375 1.88407 1.88157 1.88226 1.93731 1.92938 1.95487 1.88113 1.88503 1.87321 1.95917 1.92860 1.93511 1.87501 1.88034 1.88265 1.40483 -0.76245 -2.74622 -2.79685 1.31905 -0.66472 -0.72215 -2.88943 1.40998 -0.96652 1.17972 -3.11244 -3.05187 -0.90563 1.08539 1.16253 -2.97442 -0.98339 -1.00900 1.10504 -3.09286 1.06390 -3.10524 -1.01995 3.13686 -1.03228 1.05300 -1.01780 1.08115 -3.10981 -3.13528 -1.03632 1.05590 1.06767 -3.11656 -1.02434 1.02490 3.11144 -1.08367 -3.10547 -1.01893 1.06914 -1.03174 1.05480 -3.14031 -2.38558 1.73077 -0.34607 1.74970 -0.41714 -2.49397 -0.26417 -2.43101 1.77534 3.07018 -1.07893 0.97890 -1.04879 1.08528 -3.14007 1.02002 -3.12909 -1.07125 -3.00619 -0.91351 1.17301 1.13837 -3.05214 -0.96562 -0.92492 1.16777 -3.02890 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000009 0.003285 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.848521e-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 1 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 4 4 8 6 9 10 11 7 13 14 8 12 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 2.1828 2.1833 2.1835 1.8952 1.5653 1.5516 1.5536 1.5529 1.5645 1.1096 1.1097 1.5561 1.5484 1.1081 1.1086 1.1082 1.1067 1.1056 1.1063 1.1068 1.1065 1.1062 1.1068 1.106 1.106 1.1056 1.1027 1.1066 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 3 6 6 6 9 9 10 5 5 5 7 7 13 6 6 6 8 8 12 4 4 4 7 7 16 5 5 5 18 18 19 5 5 5 21 21 22 5 5 5 24 24 25 7 7 7 27 27 28 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 2 3 8 3 8 8 9 10 11 10 11 11 7 13 14 13 14 14 8 12 15 12 15 15 7 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 106.8464 108.0594 113.6227 107.9531 109.3532 110.7872 111.7829 107.6473 110.2684 108.8487 109.441 108.7807 116.6586 108.6801 106.8681 108.4934 109.566 106.0728 109.0397 111.6485 108.5093 111.8854 107.5379 108.0763 116.6666 106.8415 105.4029 110.5144 109.8395 107.0606 111.2965 111.9226 110.2045 108.1358 107.6805 107.4234 111.1766 111.1189 110.7955 107.9484 107.808 107.8473 110.9964 110.5447 112.0044 107.7819 108.0068 107.3288 112.2468 110.5049 110.8706 107.4311 107.739 107.8684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 2 3 3 3 9 9 9 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 5 5 5 13 13 13 14 14 14 6 6 6 12 12 12 15 15 15 6 6 6 8 8 8 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 7 16 17 7 16 17 7 16 17 7 13 14 7 13 14 7 13 14 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 12 15 8 12 15 8 12 15 4 16 17 4 16 17 4 16 17 27 28 29 27 28 29 27 28 80.485 -43.6921 -157.3545 -160.2483 75.5745 -38.0879 -41.3813 -165.5585 80.7791 -55.3527 67.631 -178.2955 -174.8396 -51.856 62.2176 66.6299 -170.3864 -56.3129 -57.826 63.3057 -177.2192 60.9502 -177.9181 -58.443 179.7173 -59.151 60.3241 -58.292 61.9667 -178.157 -179.6299 -59.3711 60.5052 61.1898 -178.5514 -58.6751 58.7357 178.2847 -62.0766 -177.9079 -58.359 61.2798 -59.0987 60.4503 -179.911 -136.7536 99.106 -19.901 100.1661 -23.9742 -142.9813 -15.2188 -139.3592 101.6338 175.8892 -61.8295 56.0761 -60.1103 62.1711 -179.9234 58.4205 -179.2982 -61.3926 -172.2361 -52.334 67.2159 65.2382 -174.8597 -55.3098 -52.9723 66.9298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.5300999999999 AuxInfo=1/0/N:12,9,10,11,6,8,7,5,1,2,3,4/E:(2,3,4)(9,10,11)/rA:29ClClClSiCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s6;s4s7;s5;s5;s5;s7;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.282869 0.000000 3.305575 3.301752 0.000000 2.017905 2.022276 2.016743 0.000000 6.494994 6.669433 5.488324 5.324870 0.000000 5.273042 5.567713 4.917695 4.244826 1.552810 0.000000 3.884372 4.543250 3.524592 2.903645 2.611433 1.548996 0.000000 3.178054 3.104380 3.161391 1.834880 3.784892 2.530048 1.546278 0.000000 6.731134 7.502000 5.752585 5.866039 1.539384 2.547362 3.101717 4.575649 0.000000 7.767672 7.765477 6.952380 6.614677 1.544392 2.508237 3.931049 4.920179 2.508375 0.000000 6.737394 6.347374 4.999568 5.216851 1.540566 2.537465 3.092957 3.940525 2.517253 2.511200 0.000000 3.523888 5.264266 4.067509 3.398873 3.531733 2.536605 1.535364 2.547478 3.440746 4.758914 4.337829 0.000000 5.507069 6.203386 5.708396 4.839521 2.180201 1.105703 2.186489 3.141865 2.803704 2.698401 3.489589 2.532284 0.000000 5.531877 5.250430 5.196583 4.308554 2.168700 1.106171 2.190895 2.496048 3.489404 2.688459 2.771155 3.368743 1.750784 0.000000 4.258383 4.741819 2.982875 3.062056 2.594173 2.180031 1.122758 2.179403 2.883353 4.099724 2.621996 2.166553 3.009789 2.839327 0.000000 3.223926 3.347459 4.116687 2.423453 4.279693 2.803946 2.192407 1.119235 5.110891 5.185274 4.701175 2.787823 3.070422 2.608980 3.110732 0.000000 4.098016 3.053806 3.464201 2.406692 3.725441 2.681821 2.184332 1.121612 4.799642 4.718431 3.566521 3.505820 3.494445 2.266799 2.554123 1.780122 0.000000 6.846960 7.955078 6.370297 6.258079 2.190643 2.782727 3.417897 4.912426 1.094225 2.780112 3.483507 3.356391 2.590654 3.775368 3.489840 5.246266 5.289096 0.000000 6.091677 7.062096 4.955540 5.299812 2.193363 2.839447 2.802380 4.297813 1.094855 3.479686 2.765719 2.994107 3.227510 3.849055 2.326242 4.969774 4.652299 1.766183 0.000000 7.738750 8.389978 6.475644 6.797061 2.189577 3.508319 4.121477 5.554305 1.094689 2.743332 2.784550 4.502966 3.788257 4.330870 3.748446 6.142304 5.666891 1.764395 1.762365 0.000000 7.929028 7.528685 7.137808 6.642581 2.197878 2.758842 4.223859 4.897632 3.478693 1.093937 2.772336 5.243886 3.039121 2.475626 4.482139 5.078646 4.494850 3.790669 4.348431 3.760228 0.000000 7.926322 8.241391 7.523416 7.012752 2.196799 2.768086 4.229073 5.272533 2.763850 1.094074 3.480535 4.755079 2.497041 3.051236 4.592021 5.352519 5.240169 2.586333 3.789027 3.084038 1.765977 0.000000 8.660001 8.612549 7.557787 7.448071 2.192218 3.479471 4.779739 5.835252 2.760453 1.094703 2.759535 5.590360 3.719887 3.702554 4.749869 6.199464 5.582860 3.138687 3.764349 2.541586 1.761964 1.762492 0.000000 6.915724 6.033194 5.215265 5.232320 2.192858 2.795498 3.451394 3.903158 3.483625 2.757434 1.093906 4.869595 3.783593 2.577160 3.161390 4.588368 3.246222 4.345747 3.789241 3.783764 2.567779 3.776317 3.095074 0.000000 7.718391 7.329575 5.756925 6.204792 2.191577 3.502244 4.096044 5.016289 2.756527 2.777621 1.094172 5.217041 4.340647 3.773033 3.512395 5.791865 4.631653 3.777818 3.082191 2.574220 3.140718 3.784832 2.575528 1.764625 0.000000 6.054650 5.734619 4.005252 4.503700 2.191694 2.795306 2.751491 3.541630 2.792928 3.481343 1.096561 3.983846 3.821098 3.150974 1.955225 4.480910 3.270856 3.794295 2.592559 3.172091 3.781338 4.347569 3.780334 1.765190 1.765750 0.000000 2.890508 5.075606 3.522937 3.090360 4.382505 3.499536 2.195493 2.884590 4.151033 5.723454 4.956961 1.096893 3.619875 4.277440 2.466521 3.253208 3.911692 4.156077 3.458020 5.139191 6.218473 5.789486 6.491124 5.518281 5.796600 4.386048 0.000000 4.520075 6.317922 4.815363 4.428024 3.321773 2.717588 2.184578 3.502789 2.806868 4.469339 4.326672 1.096076 2.529229 3.738724 2.564876 3.759751 4.338179 2.516817 2.398659 3.816217 5.151511 4.351239 5.186069 5.036172 5.046984 4.089461 1.761519 0.000000 3.451109 5.352091 4.773753 3.675200 4.131333 2.885278 2.194978 2.764157 4.188369 5.129310 5.088248 1.095350 2.547891 3.526600 3.096166 2.546733 3.771216 3.904085 3.930075 5.273251 5.510130 4.952829 6.062578 5.486125 6.018379 4.861828 1.765481 1.764701 0.000000 0.8999346 0.2589595 0.2476464 -9.91422 -9.91314 -9.89284 -9.88579 -9.87979 -9.87967 -9.87908 -9.20481 -9.20229 -9.19992 -7.02737 -7.02492 -7.02251 -7.01768 -7.01750 -7.01518 -7.01487 -7.01283 -7.01255 -5.18759 -3.59937 -3.59931 -3.59360 -0.83178 -0.78462 -0.78136 -0.76367 -0.72523 -0.64137 -0.62254 -0.62104 -0.61600 -0.52995 -0.49284 -0.48018 -0.43508 -0.41887 -0.41434 -0.40658 -0.39267 -0.38519 -0.38283 -0.37850 -0.35923 -0.35107 -0.33970 -0.32942 -0.32444 -0.32197 -0.32124 -0.31553 -0.30712 -0.30402 -0.30218 -0.29746 -0.29427 -0.29009 -0.27895 -0.27459 -0.26148 -0.03793 0.00223 0.01187 0.05673 0.07486 0.09139 0.09372 0.09642 0.11454 0.11924 0.12321 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74382 1.22404 0.97414 1.01143 1.07245 0.95796 1.79883 1.79432 1.79641 0.22712 0.22735 0.22739 0.87818 0.82277 0.84712 0.90715 0.82096 0.86503 0.74382 1.22404 0.97408 1.01163 1.07078 0.96236 1.79687 1.79228 1.80039 0.22731 0.22771 0.22707 0.85314 0.79480 0.89747 0.87871 0.79514 0.93109 0.74382 1.22404 0.97410 1.01157 1.07175 0.96111 1.80015 1.79926 1.79011 0.22727 0.22710 0.22760 0.89217 0.88386 0.77019 0.94029 0.90802 0.75343 0.74965 1.22042 0.89631 1.08257 0.91450 0.28045 1.97906 1.97415 1.97496 0.00591 0.00736 0.00723 0.51596 0.47141 0.47648 0.27172 0.21356 0.22430 1.17439 0.81408 0.72890 0.45439 0.85458 0.85657 0.85349 0.00112 -0.03049 -0.01376 1.17432 0.81409 0.72282 0.66587 0.86460 0.90450 0.88589 0.04981 0.18585 0.17610 1.17433 0.81412 0.72258 0.55243 0.84122 0.85650 0.90891 0.00354 -0.02738 0.08294 1.17423 0.81418 0.70182 0.80431 0.89478 0.90066 0.91291 0.14793 0.25541 0.31376 1.17423 0.81425 0.72608 0.69350 0.91971 0.87933 0.92198 0.22851 0.14407 0.23783 1.17425 0.81421 0.72668 0.69513 0.89349 0.91022 0.91291 0.18567 0.21203 0.21458 1.17423 0.81425 0.72572 0.69379 0.92241 0.91225 0.88507 0.22647 0.21178 0.16233 1.17422 0.81425 0.72410 0.70809 0.93221 0.88290 0.90808 0.24189 0.16130 0.21229 0.51561 0.27284 0.51688 0.28149 0.51139 0.28293 0.49878 0.21894 0.49917 0.21187 0.51622 0.27135 0.51754 0.26043 0.51505 0.26881 0.51616 0.26962 0.51604 0.26884 0.51538 0.26824 0.51612 0.27012 0.51505 0.26674 0.51704 0.26821 0.51595 0.25537 0.51624 0.23464 0.51396 0.26731 3.0305 0.4212 1.0328 3.2292 -114.8582 -106.7718 -106.7866 -0.3806 -1.9381 0.1809 -5.3860 2.7004 2.6856 -0.3806 -1.9381 0.1809 254.5019 32.3208 72.8416 77.4814 6.1345 19.8499 75.8639 10.8113 21.5516 -3.5397 -5006.0859 -888.8042 -822.6897 -86.9857 -163.7538 -92.3571 46.2157 -159.2728 41.9487 -1001.5493 -953.0962 -288.4930 19.1964 -46.2265 -41.6536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.5300999999999 AuxInfo=1/0/N:12,9,10,11,6,8,7,5,1,2,3,4/E:(2,3,4)(9,10,11)/rA:29ClClClSiCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s6;s4s7;s5;s5;s5;s7;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.506214 0.000000 3.533715 3.531767 0.000000 2.182769 2.183303 2.183500 0.000000 6.786799 6.961563 5.722607 5.462071 0.000000 5.495782 5.810776 5.082393 4.308204 1.565270 0.000000 4.128206 4.750973 3.631457 2.942801 2.663671 1.564485 0.000000 3.416344 3.331797 3.361032 1.895168 3.849100 2.541132 1.556078 0.000000 6.992161 7.738805 5.847499 5.948395 1.551598 2.580705 3.134145 4.619710 0.000000 8.001597 8.091373 7.221357 6.750131 1.553565 2.517546 3.970817 4.979247 2.525579 0.000000 7.181636 6.705032 5.412343 5.486254 1.552930 2.558471 3.214063 4.081892 2.534364 2.525589 0.000000 3.695791 5.454492 4.018133 3.377947 3.566476 2.575388 1.548430 2.572019 3.455327 4.759285 4.447289 0.000000 5.639656 6.412330 5.816253 4.843748 2.189514 1.109643 2.186374 3.113478 2.874093 2.663516 3.505957 2.568970 0.000000 5.758427 5.496842 5.394289 4.379497 2.165557 1.109731 2.200447 2.502138 3.511311 2.723096 2.723162 3.425703 1.773319 0.000000 4.537573 4.888838 3.083826 3.101782 2.674624 2.185480 1.108140 2.165311 2.941573 4.180006 2.788559 2.165739 3.020338 2.806297 0.000000 3.407502 3.594869 4.293708 2.457255 4.307713 2.800387 2.204425 1.108611 5.144018 5.190019 4.785559 2.847621 3.023445 2.614193 3.095189 0.000000 4.298107 3.225860 3.660251 2.436256 3.838032 2.742092 2.195429 1.108175 4.867851 4.874694 3.719980 3.527532 3.528339 2.330151 2.506698 1.782676 0.000000 7.018223 8.173864 6.389538 6.284775 2.208944 2.828932 3.427794 4.934499 1.106661 2.789583 3.511449 3.330712 2.681124 3.836654 3.519713 5.267243 5.356041 0.000000 6.393856 7.262439 4.986767 5.375669 2.216054 2.881590 2.844547 4.345809 1.105644 3.508623 2.795132 3.044157 3.323668 3.861975 2.377680 5.024403 4.684018 1.791333 0.000000 8.038692 8.646851 6.616126 6.916683 2.194801 3.539532 4.172014 5.616793 1.106333 2.752093 2.778883 4.535942 3.852275 4.341486 3.837293 6.183830 5.750364 1.786717 1.782963 0.000000 8.161843 7.875101 7.470051 6.797109 2.209240 2.750727 4.263826 4.956854 3.503900 1.106758 2.789827 5.249151 2.963942 2.489791 4.561973 5.067910 4.669823 3.809519 4.383473 3.778992 0.000000 8.061017 8.532468 7.703188 7.079303 2.208348 2.780720 4.233316 5.295057 2.774357 1.106546 3.503539 4.705134 2.460731 3.127314 4.634168 5.330595 5.377137 2.579646 3.809513 3.096383 1.790015 0.000000 8.935055 8.955783 7.856152 7.615767 2.203993 3.498326 4.836899 5.914322 2.778673 1.106216 2.763041 5.605795 3.708802 3.728769 4.855519 6.221351 5.748663 3.150351 3.793671 2.543586 1.788151 1.788427 0.000000 7.369117 6.434158 5.719157 5.540575 2.206432 2.803162 3.574537 4.058553 3.508721 2.769654 1.106810 4.982135 3.766944 2.504777 3.321147 4.668894 3.440675 4.378277 3.827320 3.788950 2.574667 3.800277 3.100243 0.000000 8.193042 7.716359 6.207829 6.506524 2.200100 3.526429 4.224421 5.173194 2.768187 2.773657 1.106034 5.327427 4.355229 3.735813 3.703442 5.885297 4.803964 3.792210 3.116718 2.552696 3.148223 3.788689 2.550186 1.787749 0.000000 6.585132 6.084990 4.439375 4.819142 2.218520 2.845210 2.916734 3.723670 2.814131 3.509963 1.105986 4.152226 3.884808 3.116845 2.167226 4.617636 3.403588 3.836290 2.621455 3.165584 3.813476 4.384628 3.791957 1.790267 1.781915 0.000000 3.042763 5.192065 3.375755 3.018567 4.453754 3.547310 2.217293 2.895139 4.206262 5.759861 5.117692 1.105637 3.662225 4.325924 2.489710 3.295870 3.894676 4.161569 3.549090 5.222272 6.256155 5.767223 6.550315 5.679072 5.972685 4.609452 0.000000 4.686392 6.502155 4.715702 4.407320 3.334965 2.766812 2.193152 3.527956 2.794846 4.455136 4.390647 1.102741 2.621179 3.805372 2.552567 3.827277 4.364529 2.474575 2.419793 3.818712 5.147453 4.298400 5.177243 5.106269 5.103996 4.198802 1.780150 0.000000 3.573608 5.589245 4.768209 3.666577 4.122900 2.892844 2.200684 2.796169 4.170251 5.064462 5.162316 1.106575 2.524269 3.580538 3.093776 2.621742 3.816920 3.840674 3.966482 5.266960 5.447445 4.828493 6.012640 5.561856 6.084910 5.011216 1.786751 1.785883 0.000000 0.8306997 0.2392001 0.2299512 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 34229 LenC2= 6564 LenP2D= 20131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.28D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 179 179 179 179 179 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1983.56853488585 -1982.86592841816 0.702606467692 -1983.90453414400 -1.038605725840 -1983.93640196218 -0.031867818184 -1983.94819975370 -0.011797791515 -1983.94833389626 -0.000134142558 -1983.94835243778 -0.000018541520 -1983.94835327010 -0.000000832319 -1983.94828000013 0.000073269968 -1983.94828047435 -0.000000474226 -1983.94828047332 0.000000001030 -1983.94828050215 -0.000000028822 -1983.94828050351 -0.000000001362 -1983.94828050349 0.000000000015 -1983.94828050359 -0.000000000097 -1983.94828050 15 1.978303230666e+03 -7.108839948925e+03 1.940488142204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.19228209e+00 1.65713088e-01 4.06320907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 14 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 -0.029520617 -0.045331472 0.032246864 -0.038746098 0.047482748 -0.002583177 0.009165826 -0.020912165 -0.058259653 0.036894344 0.012898981 0.020144496 0.004095500 0.003030891 0.002929399 0.001797455 0.003308258 0.000608492 0.000736476 -0.001184792 -0.003874963 0.015318455 0.016818161 0.009618206 -0.001437806 -0.000490207 -0.000941515 -0.000392279 -0.001042854 -0.001562347 -0.001507574 -0.001382503 -0.000094743 -0.000352641 -0.005931916 -0.003685020 0.000652186 -0.002774235 0.001471619 -0.000201990 0.002729362 -0.002017865 -0.002699023 0.001462856 0.009276434 0.001197221 -0.001222029 -0.005427374 -0.001579218 -0.006879193 0.001847694 0.001689924 -0.003100837 0.007355070 -0.004822161 -0.003900175 -0.003746341 0.006132866 0.001039872 -0.004390795 -0.003185025 0.007740095 0.001221714 0.001068017 -0.004007593 0.007269452 0.005962194 -0.000571920 -0.005050376 -0.001827861 0.008128149 0.001966440 0.006535560 -0.000889439 -0.003933682 -0.003404055 -0.002230536 -0.004407061 -0.004094703 -0.003591862 -0.002056243 0.004470267 -0.001882084 -0.000551502 -0.001945241 0.002686438 0.006626777 0.058259653 0.013208134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1983.97825728493 -1983.97828043676 -0.000023151826 -1983.97828045220 -0.000000015446 -1983.97828049380 -0.000000041600 -1983.97828049808 -0.000000004280 -1983.97828049833 -0.000000000243 -1983.97828049833 -0.000000000006 -1983.97828050 7 1.977255086276e+03 -7.019805347488e+03 1.896640077555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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-0.00013 -0.00022 0.00039 -0.00011 0.00383 0.00027 0.00000 -0.00002 0.00065 -0.00039 -0.00044 0.00019 -0.00007 0.00005 -0.00065 -0.00002 0.00007 -0.00049 0.00009 0.00016 -0.00039 0.00042 -0.00059 -0.00003 0.00093 -0.00335 0.00090 -0.00013 -0.00011 -0.00950 0.01137 -0.00396 0.01261 -0.02889 -0.02266 0.00174 0.01400 0.00630 -0.01684 0.00695 -0.03252 0.06342 -0.00228 0.03305 -0.08880 0.03342 0.01353 0.00975 0.06361 0.05635 -0.13369 0.05047 0.02272 -0.05627 -0.03657 0.00398 -0.00116 -0.01507 0.01667 -0.06299 -0.00421 0.01341 -0.02273 -0.01937 -0.12082 -0.05877 -0.64226 0.12431 -0.17912 -0.60868 0.17768 -0.69594 0.28524 0.05704 -0.50415 0.10540 -0.41727 -0.38676 0.01518 0.34625 0.35300 -0.94037 0.79173 -0.78539 -0.10988 -0.11557 0.14525 -0.01104 1.20318 0.37785 0.77942 -0.10790 0.19154 0.07987 0.38319 -0.25340 -0.48987 -0.02008 0.15605 0.14566 -0.14871 0.04838 0.25025 -0.04727 0.28308 -0.22924 0.33915 0.60493 -0.20169 0.13671 -0.39784 0.50389 -0.17244 0.27581 -0.04151 0.13034 -0.01505 -0.49464 -0.27527 -0.25836 0.22855 0.02869 -0.03147 0.07050 -0.14259 -0.37042 0.13707 -0.19630 -0.13581 -0.59331 0.77251 -0.14722 0.29534 0.58012 1.08365 0.67217 1.11594 1.08589 -0.36097 0.55557 -0.28217 -0.59508 0.15817 0.41187 0.02660 0.10714 -0.84161 1.19908 -0.26306 0.15281 0.11062 0.19201 -0.31117 -0.10111 0.03417 -0.04543 -0.00149 0.03622 0.05605 -0.03676 0.05111 0.01028 -0.00072 -0.01784 0.02309 -0.02987 -0.01977 -0.05916 0.02090 0.00250 -0.04027 -0.06072 0.09469 -0.03144 -0.04234 -0.06588 0.05513 -0.06360 0.00662 -0.01094 0.00527 0.00101 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74385 1.22400 0.97447 1.01193 1.07740 0.95736 1.79820 1.79431 1.79481 0.22788 0.22820 0.22822 0.86160 0.81173 0.81752 0.93304 0.87116 0.87771 0.74385 1.22401 0.97442 1.01205 1.07597 0.96183 1.79539 1.79161 1.80035 0.22818 0.22852 0.22776 0.82474 0.77579 0.88906 0.89771 0.83353 0.96130 0.74385 1.22401 0.97441 1.01206 1.07614 0.96029 1.80039 1.79793 1.78902 0.22785 0.22795 0.22863 0.88825 0.85789 0.74340 0.96889 0.92499 0.79779 0.74974 1.22028 0.89887 1.08190 0.89761 0.42216 1.97562 1.97031 1.97062 0.00844 0.01052 0.01052 0.46145 0.40058 0.40135 0.25421 0.23473 0.23383 1.17442 0.81409 0.72795 0.47052 0.84672 0.85227 0.84849 0.00772 -0.02057 -0.01126 1.17435 0.81410 0.72284 0.67103 0.85478 0.90039 0.88652 0.04650 0.17338 0.17608 1.17436 0.81413 0.72354 0.56011 0.82843 0.85169 0.91734 0.01092 -0.01702 0.10201 1.17429 0.81416 0.70758 0.82043 0.85848 0.90443 0.91971 0.14918 0.23627 0.30906 1.17427 0.81427 0.72444 0.70397 0.91428 0.87204 0.91471 0.22807 0.14265 0.23355 1.17428 0.81424 0.72517 0.70464 0.88670 0.90603 0.90388 0.18153 0.21282 0.20859 1.17427 0.81427 0.72445 0.70215 0.91696 0.90239 0.87967 0.23193 0.20740 0.16065 1.17425 0.81428 0.72280 0.71736 0.92914 0.87516 0.90356 0.24146 0.15590 0.20847 0.51357 0.27884 0.51509 0.28789 0.51568 0.26375 0.50201 0.21094 0.50303 0.20289 0.51133 0.28069 0.51295 0.26867 0.51041 0.27792 0.51107 0.27936 0.51112 0.27726 0.51059 0.27597 0.51115 0.28068 0.51049 0.27459 0.51247 0.27414 0.51201 0.25546 0.51304 0.23762 0.50941 0.27586 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 Cl Cl Cl Si 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 -0.233391 -0.246084 -0.243726 0.797227 0.289666 -0.419977 0.034487 -0.893594 -0.722256 -0.717882 -0.714143 -0.742380 0.207593 0.197024 0.220571 0.287049 0.294081 0.207984 0.218377 0.211671 0.209572 0.211619 0.213441 0.208169 0.214921 0.213386 0.232526 0.249345 0.214726 0.00000 1.62807045e+00 3.39850807e-01 5.00985839e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1381 0.8638 1.2734 4.4150 -119.5443 -107.6426 -107.9291 -1.3884 -2.5908 0.0954 -7.8390 4.0627 3.7762 -1.3884 -2.5908 0.0954 304.9099 49.8143 61.2768 88.6648 13.8937 17.2819 87.5888 17.9292 18.6040 -3.9174 -5523.8117 -956.0512 -862.4107 -144.2824 -137.6084 -151.3382 41.3575 -124.4501 37.3494 -1093.2821 -1045.8917 -308.5407 20.5057 -35.1338 -65.6848 0 -1983.9782805 9.036E-9 1.692E-5 -5.8280902,3.0205414,2.8075488,-1.0322218,-1.9261635,0.0709591 C01 [X(C8H17Cl3Si1)] 1.6280704 0.3398508 0.5009858 @ -0.000010294 -0.000025695 -0.000000233 -0.000006267 -0.000007062 -0.000008255 -0.000011462 0.000018905 0.000028517 0.000069275 -0.000002169 -0.000052650 0.000001352 0.000009573 -0.000016112 0.000048666 0.000009815 0.000009540 -0.000062566 -0.000032047 0.000001588 -0.000017664 -0.000013919 -0.000008790 -0.000003381 0.000019164 0.000010299 -0.000028206 -0.000003658 0.000008133 0.000013032 0.000000372 0.000034684 0.000015750 0.000037338 -0.000014366 -0.000005653 -0.000009197 -0.000004129 -0.000007708 0.000000024 0.000011541 0.000017059 0.000001537 -0.000005024 -0.000008495 -0.000001232 -0.000004917 0.000002615 -0.000003152 0.000004981 -0.000002476 0.000000912 -0.000003648 0.000007100 0.000001617 -0.000001169 0.000000737 -0.000002087 0.000003058 -0.000000286 -0.000001412 0.000007816 -0.000001388 0.000002275 0.000002112 -0.000001259 0.000005938 0.000012040 -0.000002611 0.000002264 0.000000995 -0.000004046 0.000009502 0.000009125 0.000004240 0.000009717 0.000002432 -0.000004846 -0.000012024 -0.000004158 0.000001914 -0.000003263 -0.000008429 -0.000003129 -0.000012035 -0.000014982 230.5300999999999 AuxInfo=1/0/N:12,9,10,11,6,8,7,5,1,2,3,4/E:(2,3,4)(9,10,11)/rA:29ClClClSiCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s6;s4s7;s5;s5;s5;s7;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000086714 EM64L-G09RevD.01 5-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H17Cl3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.5300999999999 0 1 AuxInfo=1/0/N:12,9,10,11,6,8,7,5,1,2,3,4/E:(2,3,4)(9,10,11)/rA:29ClClClSiCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s6;s4s7;s5;s5;s5;s7;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21624.inp" -scrdir="/scratch/" chk=000086714-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086714 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 35 35 35 28 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 34.9688527 34.9688527 34.9688527 27.9769284 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 3 3 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000325 0.000076 0.109029 0.029529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.009463e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.9319156288 186 404 186 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 29 29 29 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 0 230.5300999999999 AuxInfo=1/0/N:12,9,10,11,6,8,7,5,1,2,3,4/E:(2,3,4)(9,10,11)/rA:29ClClClSiCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s6;s4s7;s5;s5;s5;s7;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.506214 0.000000 3.533715 3.531767 0.000000 2.182769 2.183303 2.183500 0.000000 6.786799 6.961563 5.722607 5.462071 0.000000 5.495782 5.810777 5.082393 4.308205 1.565269 0.000000 4.128205 4.750972 3.631456 2.942801 2.663671 1.564486 0.000000 3.416344 3.331798 3.361031 1.895168 3.849100 2.541132 1.556078 0.000000 6.992161 7.738805 5.847499 5.948396 1.551599 2.580705 3.134145 4.619710 0.000000 8.001597 8.091374 7.221357 6.750132 1.553565 2.517546 3.970818 4.979247 2.525579 0.000000 7.181636 6.705032 5.412343 5.486255 1.552930 2.558470 3.214063 4.081892 2.534364 2.525589 0.000000 3.695791 5.454492 4.018132 3.377948 3.566476 2.575388 1.548429 2.572019 3.455328 4.759285 4.447289 0.000000 5.639656 6.412330 5.816252 4.843748 2.189514 1.109643 2.186375 3.113478 2.874093 2.663517 3.505957 2.568970 0.000000 5.758427 5.496842 5.394289 4.379497 2.165557 1.109731 2.200447 2.502138 3.511312 2.723096 2.723163 3.425703 1.773319 0.000000 4.537573 4.888838 3.083826 3.101783 2.674624 2.185480 1.108140 2.165311 2.941574 4.180006 2.788559 2.165740 3.020338 2.806298 0.000000 3.407502 3.594869 4.293707 2.457255 4.307713 2.800387 2.204425 1.108612 5.144018 5.190019 4.785559 2.847622 3.023445 2.614193 3.095189 0.000000 4.298107 3.225859 3.660251 2.436256 3.838032 2.742092 2.195429 1.108174 4.867852 4.874695 3.719980 3.527532 3.528339 2.330151 2.506698 1.782676 0.000000 7.018223 8.173864 6.389538 6.284776 2.208945 2.828932 3.427795 4.934499 1.106661 2.789584 3.511449 3.330712 2.681124 3.836655 3.519714 5.267243 5.356042 0.000000 6.393855 7.262439 4.986767 5.375669 2.216055 2.881590 2.844546 4.345808 1.105645 3.508623 2.795132 3.044157 3.323668 3.861975 2.377680 5.024403 4.684019 1.791333 0.000000 8.038692 8.646852 6.616126 6.916684 2.194801 3.539531 4.172014 5.616793 1.106334 2.752094 2.778883 4.535943 3.852276 4.341487 3.837293 6.183830 5.750365 1.786717 1.782964 0.000000 8.161843 7.875101 7.470051 6.797109 2.209240 2.750726 4.263827 4.956854 3.503900 1.106759 2.789827 5.249152 2.963942 2.489791 4.561973 5.067910 4.669823 3.809520 4.383473 3.778993 0.000000 8.061017 8.532468 7.703188 7.079303 2.208348 2.780719 4.233317 5.295057 2.774357 1.106547 3.503539 4.705134 2.460731 3.127314 4.634168 5.330596 5.377138 2.579646 3.809513 3.096384 1.790016 0.000000 8.935054 8.955783 7.856152 7.615767 2.203992 3.498325 4.836899 5.914322 2.778672 1.106215 2.763040 5.605795 3.708802 3.728769 4.855519 6.221350 5.748663 3.150350 3.793671 2.543585 1.788152 1.788427 0.000000 7.369117 6.434159 5.719157 5.540576 2.206432 2.803161 3.574538 4.058553 3.508721 2.769654 1.106810 4.982136 3.766944 2.504778 3.321147 4.668894 3.440676 4.378277 3.827320 3.788950 2.574667 3.800277 3.100243 0.000000 8.193041 7.716359 6.207828 6.506524 2.200100 3.526429 4.224421 5.173194 2.768187 2.773657 1.106034 5.327427 4.355229 3.735813 3.703442 5.885297 4.803964 3.792210 3.116718 2.552696 3.148224 3.788689 2.550185 1.787749 0.000000 6.585132 6.084989 4.439374 4.819142 2.218520 2.845209 2.916734 3.723669 2.814131 3.509963 1.105986 4.152225 3.884808 3.116845 2.167225 4.617635 3.403588 3.836290 2.621455 3.165585 3.813475 4.384628 3.791956 1.790267 1.781915 0.000000 3.042763 5.192065 3.375755 3.018568 4.453754 3.547311 2.217293 2.895139 4.206262 5.759861 5.117692 1.105637 3.662225 4.325924 2.489710 3.295871 3.894677 4.161569 3.549090 5.222272 6.256155 5.767223 6.550315 5.679072 5.972685 4.609452 0.000000 4.686392 6.502155 4.715702 4.407321 3.334965 2.766812 2.193152 3.527956 2.794846 4.455136 4.390647 1.102741 2.621178 3.805372 2.552567 3.827277 4.364529 2.474576 2.419793 3.818712 5.147453 4.298400 5.177243 5.106269 5.103995 4.198801 1.780150 0.000000 3.573608 5.589245 4.768209 3.666578 4.122899 2.892844 2.200684 2.796168 4.170250 5.064461 5.162315 1.106575 2.524269 3.580537 3.093776 2.621741 3.816919 3.840674 3.966482 5.266960 5.447445 4.828493 6.012639 5.561856 6.084910 5.011215 1.786752 1.785883 0.000000 C8H17Cl3Si 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 0 230.5300999999999 AuxInfo=1/0/N:12,9,10,11,6,8,7,5,1,2,3,4/E:(2,3,4)(9,10,11)/rA:29ClClClSiCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;s1s2s3;;s5;s6;s4s7;s5;s5;s5;s7;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8306998 0.2392001 0.2299512 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= 7503 NPrTT= 34229 LenC2= 6564 LenP2D= 20131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 3.28D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1983.60511893554 -1983.30353488374 0.301584051802 -1983.89570483314 -0.592169949400 -1983.95784092407 -0.062136090933 -1983.97695104500 -0.019110120925 -1983.97793122942 -0.000980184427 -1983.97810833880 -0.000177109374 -1983.97812709003 -0.000018751227 -1983.97812786990 -0.000000779871 -1983.97830099959 -0.000173129695 -1983.97830141548 -0.000000415889 -1983.97830140245 0.000000013029 -1983.97830143000 -0.000000027548 -1983.97830143053 -0.000000000534 -1983.97830143063 -0.000000000092 -1983.97830143065 -0.000000000028 -1983.97830143 16 1.977255102570e+03 -7.019805133344e+03 1.896639813714e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510261. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.74D-15 1.11D-09 XBig12= 1.60D+02 4.97D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.74D-15 1.11D-09 XBig12= 2.83D+01 1.07D+00. 87 vectors produced by pass 2 Test12= 8.74D-15 1.11D-09 XBig12= 1.57D-01 9.58D-02. 87 vectors produced by pass 3 Test12= 8.74D-15 1.11D-09 XBig12= 1.49D-04 1.91D-03. 44 vectors produced by pass 4 Test12= 8.74D-15 1.11D-09 XBig12= 1.22D-08 1.12D-05. 3 vectors produced by pass 5 Test12= 8.74D-15 1.11D-09 XBig12= 8.05D-13 2.34D-07. 1 vectors produced by pass 6 Test12= 8.74D-15 1.11D-09 XBig12= 3.23D-16 3.43D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 396 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.701 0.892 132.488 5.571 0.844 123.373 222.614 1.306 233.424 15.712 -0.371 225.350 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1350.800S Thu Oct 5 04:58:34 2017 -100.71720 -100.71653 -100.71474 -65.57980 -9.93273 -9.92925 -9.92223 -9.90258 -9.89484 -9.88791 -9.88759 -9.88751 -9.19641 -9.19579 -9.19399 -7.01989 -7.01936 -7.01751 -7.00952 -7.00937 -7.00888 -7.00867 -7.00711 -7.00690 -5.19638 -3.60847 -3.60843 -3.60393 -0.79119 -0.76389 -0.75944 -0.75789 -0.72868 -0.64746 -0.62522 -0.62078 -0.61721 -0.53546 -0.49283 -0.47970 -0.43862 -0.41894 -0.41158 -0.40364 -0.38629 -0.37889 -0.37791 -0.37215 -0.35979 -0.35184 -0.34127 -0.33186 -0.32484 -0.32301 -0.31070 -0.30710 -0.30567 -0.30379 -0.29821 -0.29186 -0.28945 -0.28397 -0.28272 -0.27916 -0.26898 -0.09893 -0.03872 -0.03335 0.03379 0.06499 0.08712 0.08863 0.09176 0.10831 0.11290 0.11533 0.12034 0.12617 0.13490 0.13913 0.14641 0.15009 0.15435 0.16693 0.17110 0.17778 0.18597 0.19747 0.20504 0.21127 0.22369 0.22859 0.23825 0.26127 0.27303 0.27912 0.29383 0.30047 0.30660 0.31057 0.32739 0.33833 0.34108 0.34737 0.36297 0.37307 0.37842 0.38462 0.38951 0.39243 0.41960 0.44041 0.44673 0.49024 0.49432 0.50529 0.52885 0.53771 0.55718 0.58040 0.59337 0.61099 0.63343 0.65677 0.68970 0.69710 0.70745 0.73101 0.73882 0.74590 0.75877 0.80911 0.84055 0.86333 0.89254 0.93988 0.94722 0.95873 0.97064 0.99602 1.01551 1.02999 1.05301 1.07180 1.09456 1.11637 1.12453 1.13485 1.14437 1.17619 1.17890 1.19435 1.24246 1.28230 1.30448 1.32333 1.39811 1.40752 4.68741 4.71996 4.78910 5.37766 5.85158 5.86282 5.88640 5.89080 5.89353 5.89782 5.90329 5.92532 5.93241 8.61729 8.63105 8.72593 22.46891 22.53227 22.62096 22.63411 22.64093 22.64124 22.67110 22.68425 142.69932 217.48114 217.49842 217.61213 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 Cl Cl Cl Si 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 -0.233308 -0.246018 -0.243673 0.796972 0.289321 -0.419560 0.034167 -0.893551 -0.722060 -0.717659 -0.714062 -0.742272 0.207573 0.196959 0.220622 0.287047 0.294084 0.207934 0.218334 0.211631 0.209543 0.211597 0.213404 0.208132 0.214909 0.213349 0.232531 0.249331 0.214723 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl Si C C C C C C C C -0.233308 -0.246018 -0.243673 0.796972 0.289321 -0.015029 0.254790 -0.312420 -0.084161 -0.083116 -0.077671 -0.045687 0.00000 1.65965179e+00 3.86289415e-02 -5.09142888e-01 1.59701446e+02 8.91678124e-01 1.32488082e+02 5.57139071e+00 8.44444122e-01 1.23373083e+02 -16.5377 -4.0592 -0.0020 0.0004 0.0014 10.0511 21.4202 26.8617 56.8501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5527 26.3091 56.7530 70.3966 87.9259 129.4156 132.7386 156.4754 174.9994 184.7467 192.6205 236.6087 244.4531 249.6512 251.8161 278.5941 288.0195 330.6251 373.9036 384.7129 400.3452 412.6658 463.3420 486.7121 496.2722 530.8793 710.9585 757.7976 799.4262 860.3391 864.4305 903.5909 924.4191 926.1703 940.1426 968.8785 1003.7019 1015.5856 1044.5875 1085.8652 1107.9255 1169.4422 1202.4222 1220.4296 1241.2794 1252.6147 1282.9974 1310.6070 1333.5793 1348.7011 1375.2544 1375.9687 1395.5852 1401.5885 1404.6672 1456.5232 1459.0207 1464.2443 1467.1913 1472.0743 1482.6349 1484.2263 1490.4210 1496.1843 2954.8184 2965.2493 2966.4297 2972.5485 2978.6210 2982.1569 2995.8110 3012.0645 3050.8220 3059.3240 3061.4165 3063.9549 3065.6924 3067.5046 3069.8378 3071.2412 3091.9611 4.0970 4.1727 4.3701 4.5353 4.6487 7.7185 6.7768 6.2076 4.1147 1.5944 1.7971 1.6032 1.3224 1.6753 2.8898 1.1265 2.1396 2.4372 2.4235 3.1404 1.9884 2.4020 2.7233 4.2620 12.1716 5.6359 4.5832 3.6146 1.8510 1.9128 1.6900 2.2082 1.6386 1.6211 1.2076 1.8806 1.3641 1.4993 1.4151 2.3347 1.6081 1.4199 1.7862 2.3021 1.6936 1.7956 1.6901 1.2901 1.4494 1.3396 1.2000 1.2056 1.1490 1.2012 1.1341 1.0625 1.0535 1.0482 1.0557 1.0505 1.0554 1.0600 1.0492 1.0601 1.0590 1.0348 1.0350 1.0368 1.0381 1.0602 1.0805 1.1014 1.1010 1.1004 1.0995 1.0995 1.0987 1.0993 1.0989 1.0981 1.0979 0.0008 0.0017 0.0083 0.0132 0.0212 0.0762 0.0704 0.0896 0.0742 0.0321 0.0393 0.0529 0.0466 0.0615 0.1080 0.0515 0.1046 0.1570 0.1996 0.2738 0.1878 0.2410 0.3445 0.5949 1.7662 0.9358 1.3649 1.2230 0.6970 0.8342 0.7440 1.0623 0.8250 0.8193 0.6289 1.0401 0.8096 0.9111 0.9098 1.6219 1.1630 1.1441 1.5216 2.0202 1.5374 1.6600 1.6392 1.3056 1.5187 1.4357 1.3372 1.3448 1.3185 1.3903 1.3184 1.3280 1.3214 1.3241 1.3390 1.3413 1.3669 1.3759 1.3732 1.3982 5.4477 5.3608 5.3660 5.3976 5.4264 5.5553 5.7133 5.8874 6.0379 6.0682 6.0717 6.0816 6.0841 6.0944 6.1016 6.1026 6.1842 0.1105 0.4006 0.4767 0.3925 0.1668 1.8690 1.4541 7.1535 2.4735 1.2075 1.7517 0.5848 1.3058 0.3652 3.4934 0.0208 0.0908 1.8598 6.0641 17.2959 2.8698 10.8253 17.0535 52.5669 97.9167 88.9472 22.0700 12.2688 35.4678 1.5127 2.9547 2.2620 2.0176 1.7186 0.0187 8.0439 2.0826 0.5556 12.7059 9.1246 6.5399 6.5685 14.3648 4.0761 35.0857 5.2059 2.2765 6.6109 1.1217 5.6002 21.5493 23.1627 18.8513 8.4650 10.8229 0.5928 0.2327 0.2390 1.8497 6.7630 12.3895 19.9537 7.5793 24.5258 26.3733 44.2923 39.5846 8.3551 18.3662 1.8744 15.1710 26.0804 2.5381 1.9422 11.3196 4.5808 55.6009 20.4805 73.8315 125.3777 26.1298 17 17 17 14 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 -0.01 -0.02 -0.12 0.04 -0.05 0.06 -0.05 0.12 0.02 0.00 0.01 0.00 0.01 -0.02 -0.04 0.00 0.08 0.02 0.01 -0.02 0.07 0.01 0.02 0.03 0.03 -0.13 0.07 0.00 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