Gaussian 09 GINC-KIMIK2024 CBGUSER 000077131 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 259.22549999999995 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,1,2,6,7,4,5,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:31ClClSiSiSiOOCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18695.inp" -scrdir="/scratch/" chk=000077131.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000077131 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 35 35 28 28 28 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 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 3 3 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 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 2 3 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 7 8 9 6 10 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.0566 2.0565 1.6742 1.674 1.882 1.8819 1.666 1.858 1.8579 1.666 1.8579 1.8581 1.0939 1.0939 1.0938 1.0938 1.094 1.0939 1.0944 1.0943 1.0943 1.0943 1.0943 1.0943 1.0942 1.0944 1.0944 1.0943 1.0942 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 6 6 7 7 8 1 1 1 6 6 10 2 2 2 7 7 12 3 3 3 3 3 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 108.897 110.5357 109.7465 109.7351 110.5474 107.3734 104.9479 107.8188 107.7153 112.2849 112.9428 110.7333 104.9483 107.7319 107.827 112.9502 112.2739 110.7145 141.8235 141.8784 110.4845 110.4577 110.7793 108.3387 108.4118 108.2885 110.6881 110.4913 110.6498 108.267 108.293 108.3674 110.9287 111.1431 111.1108 107.7957 107.7856 107.9259 111.1228 110.946 111.0959 107.7661 107.9373 107.8228 110.976 111.0971 111.1103 107.8385 107.7437 107.9242 111.0985 110.9812 111.1049 107.8317 107.9265 107.7471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 6 8 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 10 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 2 12 13 2 2 2 7 7 7 13 13 13 2 2 2 7 7 7 12 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 4 4 4 5 5 5 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 3 3 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 3 3 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 59.3803 -179.9986 -61.7533 -178.8931 59.9947 -58.2508 -62.2958 57.5616 177.5469 57.824 177.6813 -62.3334 178.0192 -62.1234 57.8619 -175.9827 -56.0616 63.9602 63.8829 -176.196 -56.1742 -55.7951 64.126 -175.8522 -176.8564 -60.0034 66.0782 179.8803 -60.2037 59.9986 64.759 -175.325 -55.1227 -62.5116 57.4044 177.6067 59.5301 179.4068 -60.6629 174.9506 -65.1728 54.7575 -58.1413 61.7354 -178.3344 177.0964 60.0069 -66.0461 178.9337 -61.0954 59.0736 -65.631 54.34 174.5089 61.2528 -178.7762 -58.6073 60.8784 -179.1549 -59.2906 -54.2422 65.7244 -174.4113 178.5011 -61.5322 58.332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 9045 NPrTT= 40792 LenC2= 7893 LenP2D= 22543. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.49D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00055 0.00147 0.00479 0.00590 0.01015 0.01274 0.01326 0.01723 0.03238 0.03364 0.04223 0.05086 0.05487 0.05946 0.05988 0.06005 0.06070 0.06144 0.06167 0.06192 0.06236 0.06251 0.06291 0.06405 0.06745 0.07245 0.07526 0.09915 0.10820 0.11403 0.11745 0.12041 0.14014 0.15122 0.15664 0.15822 0.15987 0.15995 0.16004 0.16007 0.16010 0.16017 0.16024 0.16037 0.16066 0.16124 0.16233 0.16382 0.16554 0.16901 0.17932 0.18333 0.19528 0.20026 0.20543 0.20874 0.21033 0.21980 0.22060 0.22097 0.22344 0.23696 0.26563 0.29973 0.34009 0.34286 0.34298 0.34318 0.34324 0.34326 0.34337 0.34340 0.34351 0.34362 0.34369 0.34375 0.34394 0.34434 0.34510 0.34700 0.35002 0.35795 0.38720 0.39665 0.40090 0.48982 RFO step: Lambda=-6.18187112D-09. 1 2 3 0.00423497 0.00000670 0.00000000 0.00000372 0.00000001 0.00000001 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 A55 A56 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 4.22058 4.25293 3.19943 3.24386 3.57230 3.57106 3.18098 3.56671 3.56899 3.18473 3.57086 3.56642 2.08647 2.08739 2.08723 2.08718 2.08714 2.08630 2.08846 2.08605 2.08497 2.08617 2.08881 2.08525 2.08865 2.08541 2.08596 2.08456 2.08855 2.08581 1.86645 1.90685 1.91271 1.88672 1.88014 2.00572 1.85506 1.85861 1.85442 1.92773 1.92986 2.02727 1.88401 1.83782 1.84753 1.93533 1.92118 2.02883 3.09264 2.71000 1.92330 1.93432 1.93738 1.88745 1.88901 1.89092 1.93947 1.93115 1.92542 1.89212 1.88880 1.88536 1.91053 1.93795 1.92896 1.89957 1.89797 1.88812 1.93541 1.91217 1.92932 1.89736 1.88629 1.90261 1.92490 1.92691 1.93795 1.88993 1.89548 1.88743 1.92557 1.92416 1.93772 1.89001 1.88929 1.89594 -0.02583 2.01221 -2.05913 0.12750 -1.92381 2.18227 -0.97394 1.11461 -3.06642 1.05120 3.13976 -1.04127 -3.13177 -1.04322 1.05894 3.11661 -1.06364 1.02166 1.09197 -3.08828 -1.00298 -1.01186 1.09108 -3.10681 2.86103 -1.41288 0.85561 3.10542 -1.08009 1.01536 1.09837 -3.08715 -0.99169 -1.11711 0.98057 3.07602 1.06833 -3.12047 -1.02340 3.07414 -1.11465 0.98242 -0.99463 1.09976 -3.08636 0.33579 -1.66894 2.34458 -3.11169 -1.02374 1.06949 -1.07829 1.00966 3.10290 1.13319 -3.06205 -0.96881 1.03314 3.11986 -1.06138 -0.99863 1.08809 -3.09315 3.06605 -1.13042 0.97152 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00007 0.00004 0.00001 -0.00001 -0.00008 0.00016 0.00014 0.00007 0.00006 0.00004 -0.00003 0.00218 0.00218 0.00214 0.00016 0.00018 0.00022 0.00014 0.00016 0.00020 0.00024 0.00026 0.00030 0.00053 0.00050 0.00040 0.00055 0.00053 0.00042 0.00045 0.00043 0.00032 -0.00305 -0.00303 -0.00300 0.00056 0.00067 0.00060 0.00064 0.00075 0.00068 0.00077 0.00088 0.00081 -0.00027 -0.00014 -0.00016 -0.00043 -0.00029 -0.00032 -0.00048 -0.00034 -0.00037 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00003 -0.00002 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 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00010 0.00004 -0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 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0.00005 0.00017 -0.00011 0.00003 0.00002 0.00003 -0.00007 -0.00008 0.00007 0.00005 -0.00005 -0.00009 0.00000 0.00021 -0.00013 0.00079 0.00095 0.00009 -0.00004 -0.00002 -0.00001 0.00000 -0.00002 0.00011 -0.00008 0.00001 -0.00002 0.00000 -0.00002 -0.00006 0.00006 -0.00002 0.00001 0.00000 0.00001 0.00005 -0.00007 -0.00001 0.00002 0.00007 -0.00006 0.00006 0.00003 -0.00010 0.00003 0.00001 -0.00003 0.00011 0.00007 -0.00017 0.00003 -0.00005 0.00001 -0.00003 -0.00002 -0.00010 -0.00024 -0.00030 -0.00030 -0.00027 -0.00024 -0.00031 -0.00041 -0.00039 -0.00045 -0.00023 -0.00021 -0.00027 -0.00020 -0.00021 -0.00028 -0.00005 -0.00006 -0.00012 -0.00016 -0.00017 -0.00023 0.00256 0.00256 0.00254 0.00017 0.00019 0.00022 0.00016 0.00018 0.00021 0.00027 0.00028 0.00032 0.00062 0.00064 0.00051 0.00064 0.00066 0.00053 0.00054 0.00055 0.00043 -0.00367 -0.00364 -0.00364 0.00061 0.00071 0.00063 0.00065 0.00074 0.00066 0.00083 0.00093 0.00084 -0.00048 -0.00033 -0.00038 -0.00060 -0.00045 -0.00050 -0.00068 -0.00053 -0.00058 4.22068 4.25290 3.19940 3.24381 3.57231 3.57106 3.18096 3.56672 3.56897 3.18466 3.57086 3.56647 2.08646 2.08740 2.08723 2.08718 2.08716 2.08630 2.08846 2.08605 2.08497 2.08616 2.08881 2.08524 2.08863 2.08538 2.08596 2.08456 2.08852 2.08582 1.86625 1.90697 1.91267 1.88677 1.88031 2.00560 1.85510 1.85862 1.85446 1.92766 1.92979 2.02735 1.88406 1.83777 1.84744 1.93533 1.92139 2.02869 3.09343 2.71095 1.92339 1.93427 1.93736 1.88744 1.88901 1.89090 1.93958 1.93107 1.92543 1.89209 1.88880 1.88534 1.91047 1.93801 1.92894 1.89958 1.89797 1.88813 1.93546 1.91210 1.92931 1.89738 1.88635 1.90255 1.92496 1.92694 1.93785 1.88997 1.89549 1.88740 1.92568 1.92422 1.93755 1.89004 1.88924 1.89595 -0.02586 2.01219 -2.05924 0.12725 -1.92411 2.18198 -0.97421 1.11437 -3.06673 1.05079 3.13937 -1.04172 -3.13200 -1.04343 1.05866 3.11641 -1.06385 1.02138 1.09192 -3.08833 -1.00310 -1.01202 1.09091 -3.10705 2.86359 -1.41031 0.85816 3.10559 -1.07991 1.01558 1.09852 -3.08697 -0.99148 -1.11684 0.98085 3.07634 1.06895 -3.11983 -1.02289 3.07479 -1.11399 0.98295 -0.99410 1.10031 -3.08594 0.33212 -1.67258 2.34095 -3.11108 -1.02303 1.07012 -1.07764 1.01041 3.10356 1.13402 -3.06112 -0.96797 1.03266 3.11953 -1.06176 -0.99922 1.08765 -3.09365 3.06537 -1.13094 0.97095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.013842 0.004238 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.349091e-08 Optimization completed on the basis of negligible forces. -- 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 2 3 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 5 6 7 8 9 6 10 11 7 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 2.2334 2.2506 1.6931 1.7166 1.8904 1.8897 1.6833 1.8874 1.8886 1.6853 1.8896 1.8873 1.1041 1.1046 1.1045 1.1045 1.1045 1.104 1.1052 1.1039 1.1033 1.104 1.1054 1.1035 1.1053 1.1036 1.1038 1.1031 1.1052 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 6 6 6 7 7 8 1 1 1 6 6 10 2 2 2 7 7 12 3 3 3 3 3 14 14 15 3 3 3 17 17 18 4 4 4 20 20 21 4 4 4 23 23 24 5 5 5 26 26 27 5 5 5 29 29 30 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 4 5 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 106.9397 109.2545 109.59 108.1012 107.7242 114.9191 106.2873 106.4903 106.2507 110.4507 110.573 116.1542 107.9457 105.2991 105.8556 110.8861 110.0753 116.2432 177.1952 155.2714 110.1969 110.8282 111.0038 108.1429 108.2325 108.3415 111.1234 110.6468 110.3185 108.4103 108.2201 108.0231 109.4652 111.0365 110.5212 108.8372 108.7458 108.1814 110.8911 109.5593 110.5417 108.7108 108.0762 109.0116 110.2887 110.4038 111.0365 108.2853 108.6028 108.1418 110.327 110.2462 111.0231 108.2897 108.2482 108.6293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 6 8 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 10 11 1 1 1 6 6 6 11 11 11 1 1 1 6 6 6 10 10 10 2 12 13 2 2 2 7 7 7 13 13 13 2 2 2 7 7 7 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 4 4 4 5 5 5 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 3 3 3 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 3 3 3 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -1.48 115.2909 -117.9797 7.3051 -110.226 125.0351 -55.8028 63.8626 -175.6928 60.2295 179.8948 -59.6606 -179.4373 -59.772 60.6726 178.5685 -60.942 58.5366 62.5653 -176.9452 -57.4667 -57.9754 62.5141 -178.0073 163.9249 -80.9518 49.023 177.9273 -61.8848 58.1757 62.9317 -176.8804 -56.8199 -64.0055 56.1824 176.2429 61.2105 -178.7897 -58.6366 176.1354 -63.8648 56.2882 -56.9883 63.0115 -176.8355 19.2394 -95.6231 134.3348 -178.2868 -58.6561 61.2774 -61.7812 57.8495 177.783 64.9269 -175.4425 -55.5089 59.1948 178.7551 -60.8128 -57.217 62.3432 -177.2246 175.6717 -64.768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.22549999999995 AuxInfo=1/0/N:10,11,12,13,8,9,1,2,6,7,4,5,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:31ClClSiSiSiOOCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.423299 0.000000 4.632875 4.632640 0.000000 2.056636 5.862167 3.156538 0.000000 7.030845 2.056526 3.156881 5.371770 0.000000 2.961936 5.350303 1.674158 1.666036 4.388931 0.000000 5.414065 2.961819 1.674011 3.786833 1.665992 2.724047 0.000000 5.513857 5.617487 1.881954 4.590728 3.934324 2.924896 2.910614 0.000000 5.618541 5.585177 1.881909 3.946296 3.942457 2.910895 2.924947 3.032886 0.000000 3.165494 4.882636 3.979838 1.857957 5.060535 2.928366 3.793243 5.558473 4.925531 0.000000 3.163391 6.943749 4.037245 1.857924 6.313168 2.939521 4.846570 5.576374 3.942343 3.057448 0.000000 8.111870 3.163596 3.996487 6.226485 1.857875 5.363860 2.939568 4.909155 3.884148 6.011133 6.676266 0.000000 8.011015 3.165656 4.022074 6.633546 1.858069 5.368426 2.928237 3.909269 4.980085 6.496118 7.749459 3.057153 0.000000 5.453814 5.533756 2.485794 4.788922 4.099598 3.185642 3.134045 1.093879 3.993084 5.586416 6.062093 5.399136 3.822634 0.000000 5.429651 6.655955 2.485460 4.751120 4.969784 3.148977 3.842782 1.093920 3.246912 6.014802 5.556586 5.794275 4.972390 1.773761 0.000000 6.571240 5.632027 2.489715 5.501279 3.754472 3.856336 3.173470 1.093788 3.215168 6.346396 6.361239 4.511241 3.428417 1.774470 1.773125 0.000000 6.656345 5.624764 2.488444 4.984790 3.783609 3.844218 3.201250 3.196423 1.093789 5.818594 5.007332 3.405117 4.614943 4.204601 3.499275 2.994287 0.000000 5.515211 6.626109 2.485902 4.095457 4.981753 3.121167 3.853435 3.265047 1.093959 5.401343 3.848272 4.947489 5.879684 4.272592 3.101081 3.551176 1.772917 0.000000 5.651417 5.458611 2.487986 3.782219 4.085907 3.184665 3.141776 3.993466 1.093875 4.548859 3.470080 3.797750 5.440835 4.863404 4.265961 4.211311 1.773139 1.774109 0.000000 4.143119 4.169837 3.842597 2.470278 4.414197 3.221123 3.362289 5.575199 4.575962 1.094374 3.297406 5.163608 6.027228 5.714353 6.144552 6.212338 5.360447 5.215941 4.054846 0.000000 3.345941 5.701464 5.017991 2.473097 6.066702 3.856763 4.864818 6.601962 5.814596 1.094298 3.258940 6.920779 7.546006 6.627846 6.992012 7.413495 6.742109 6.214168 5.331528 1.768376 0.000000 3.343588 4.549390 4.131065 2.472655 4.921745 3.152074 3.739652 5.479199 5.413113 1.094285 4.009117 6.156395 6.158692 5.297754 6.024551 6.276128 6.232204 5.943994 5.197652 1.768252 1.769768 0.000000 3.336967 7.563097 5.065750 2.472811 7.159497 3.864720 5.735479 6.616491 5.004679 3.264537 1.094321 7.518058 8.661585 7.035623 6.596151 7.426646 6.053243 4.912897 4.443889 3.597449 3.088033 4.261761 0.000000 4.141461 6.527084 3.912254 2.470403 5.853983 3.237777 4.556517 5.603318 3.463005 3.291167 1.094266 5.953279 7.408103 6.204088 5.691445 6.238007 4.442818 3.525662 2.746002 3.157818 3.579633 4.299039 1.767976 0.000000 3.346794 7.705679 4.209584 2.472410 6.838785 3.163163 5.326941 5.499600 3.915482 4.009180 1.094263 7.153643 8.135815 6.066294 5.270086 6.290340 4.973896 3.519203 3.627661 4.301250 4.260389 4.865459 1.769898 1.768566 0.000000 8.269234 4.141657 3.874464 6.416457 2.470683 5.394163 3.241778 4.560894 3.428150 6.506664 6.734329 1.094156 3.287202 5.210449 5.335556 4.016337 2.697467 4.402243 3.517875 5.735946 7.448044 6.716084 7.656025 6.007740 7.052434 0.000000 7.878083 3.351080 4.141261 5.892712 2.472457 5.293100 3.160364 5.393069 3.804920 5.582655 6.129782 1.094368 4.009171 5.942059 6.202975 5.155246 3.507723 4.860627 3.412090 4.637733 6.390929 5.883945 6.886728 5.307049 6.684065 1.768738 0.000000 9.118330 3.332982 5.034212 7.245385 2.472641 6.404399 3.864390 5.800935 4.951096 6.883387 7.718547 1.094379 3.267725 6.212784 6.720908 5.299019 4.387023 5.998323 4.856712 5.994794 7.760337 6.961430 8.523972 6.971468 8.227411 1.767680 1.769883 0.000000 7.714688 3.351623 4.183882 6.564038 2.472637 5.303536 3.145472 3.884175 5.474870 6.390128 7.890084 4.009079 1.094348 3.492958 4.943582 3.595297 5.270679 6.303600 5.986074 6.074419 7.433199 5.888509 8.769988 7.690059 8.284123 4.292988 4.865792 4.267609 0.000000 8.163803 4.143390 3.898776 6.820004 2.470944 5.395536 3.229155 3.421988 4.661353 6.966942 7.825107 3.289642 1.094178 3.488525 4.397498 2.697117 4.153170 5.453341 5.289022 6.543198 8.045740 6.715429 8.808911 7.486851 8.070724 3.145583 4.293984 3.591121 1.768664 0.000000 9.028460 3.337359 5.054150 7.603553 2.472709 6.408429 3.855777 4.969620 5.860373 7.318072 8.676161 3.265443 1.094330 4.883791 6.014987 4.398072 5.390591 6.796282 6.242021 6.764339 8.332029 6.965491 9.561699 8.264937 9.105597 3.584300 4.266946 3.098625 1.769852 1.767697 0.000000 0.6543368 0.2236901 0.2010860 -18.75888 -18.75327 -9.88955 -9.88698 -9.88349 -9.88159 -9.87813 -9.87277 -9.16561 -9.15725 -6.98774 -6.97937 -6.97880 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 Si 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|31 H 1S|2S 0.74379 1.22409 0.97352 1.01243 1.06326 0.97171 1.79424 1.80025 1.79540 0.22770 0.22765 0.22777 0.81710 0.88942 0.83025 0.86478 0.96760 0.88384 0.74380 1.22408 0.97354 1.01241 1.06369 0.97179 1.80017 1.78953 1.80015 0.22762 0.22782 0.22764 0.88887 0.75960 0.88827 0.96486 0.78075 0.96538 0.74950 1.22064 0.89567 1.08608 0.80930 0.14704 1.97036 1.97343 1.97831 0.01397 0.01201 0.00884 0.34711 0.39708 0.47663 0.07363 0.10746 0.13225 0.74955 1.22056 0.89592 1.08518 0.84311 0.21590 1.97223 1.97688 1.97568 0.01105 0.00969 0.00905 0.40375 0.44886 0.45584 0.11524 0.18366 0.14740 0.74955 1.22056 0.89584 1.08528 0.84233 0.21550 1.97296 1.97193 1.97992 0.01235 0.00980 0.00758 0.38479 0.42464 0.49961 0.16467 0.09819 0.19238 1.13206 0.85998 0.89290 0.97754 1.11056 1.18922 1.22547 0.44577 0.52628 0.57054 1.13206 0.85998 0.89122 0.98038 1.10672 1.17403 1.24538 0.44456 0.51536 0.58366 1.17410 0.81443 0.70554 0.82161 0.91589 0.93476 0.93694 0.22112 0.27090 0.25413 1.17410 0.81441 0.70467 0.82437 0.91500 0.92182 0.95036 0.22870 0.24577 0.27346 1.17409 0.81443 0.70671 0.81563 0.92641 0.93746 0.93008 0.21698 0.24727 0.25281 1.17409 0.81442 0.70602 0.81799 0.92441 0.92901 0.93949 0.24049 0.24017 0.24646 1.17409 0.81442 0.70588 0.81769 0.92822 0.91965 0.94558 0.24272 0.22855 0.25174 1.17409 0.81442 0.70606 0.81773 0.93170 0.92282 0.93918 0.24366 0.22565 0.25058 0.50504 0.23431 0.50489 0.23716 0.50732 0.26765 0.50707 0.25633 0.50474 0.23665 0.50716 0.25270 0.50449 0.24527 0.50451 0.24502 0.50335 0.22375 0.50377 0.23395 0.50617 0.25706 0.50453 0.23269 0.50613 0.25715 0.50429 0.23233 0.50360 0.23208 0.50371 0.22651 0.50612 0.25724 0.50385 0.23523 -2.9644 -2.6657 3.4360 5.2631 -121.5134 -119.3207 -116.8428 9.6671 7.9750 1.4500 -2.2877 -0.0951 2.3828 9.6671 7.9750 1.4500 -101.1093 -69.0227 19.4688 19.2780 -26.6587 48.8506 -18.0354 -10.8335 12.3791 -1.7653 -5283.1323 -1560.9177 -918.1310 124.5819 195.7769 136.2960 19.5073 79.4003 29.8701 -1141.0694 -1048.5970 -413.5976 24.0288 14.5003 22.7900 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.22549999999995 AuxInfo=1/0/N:10,11,12,13,8,9,1,2,6,7,4,5,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:31ClClSiSiSiOOCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.338279 0.000000 4.577090 4.207558 0.000000 2.233434 4.110325 3.375352 0.000000 6.866465 2.250551 3.322969 4.874477 0.000000 3.151266 3.841245 1.693064 1.683300 3.853221 0.000000 5.859350 3.200380 1.716577 4.176669 1.685288 2.739831 0.000000 5.346646 5.096724 1.890380 4.393079 4.393868 2.924183 2.921744 0.000000 4.960078 5.717827 1.889722 4.402001 4.450454 2.929669 2.914237 3.186671 0.000000 3.308130 4.119827 4.399979 1.887422 5.478795 2.935307 5.018649 4.786114 5.845641 0.000000 3.303932 4.048070 4.387100 1.888630 4.906758 2.938488 4.677871 5.833694 5.078444 3.204964 0.000000 7.412335 3.298463 4.385500 5.562257 1.889620 4.752751 2.946441 5.863430 4.884978 6.533095 4.973933 0.000000 8.466298 3.308725 4.537246 6.469987 1.887268 5.361925 2.930100 4.981349 5.709318 6.733687 6.697730 3.207223 0.000000 5.558080 4.637116 2.496757 4.359854 4.315537 3.126496 3.150313 1.104112 4.119918 4.325806 5.852620 5.986603 4.734320 0.000000 4.979679 5.949257 2.505715 4.489471 5.403714 3.200094 3.876807 1.104602 3.421089 4.875681 6.103265 6.779637 6.082364 1.788504 0.000000 6.373889 5.651619 2.508037 5.425749 4.587599 3.872535 3.158472 1.104513 3.430878 5.848757 6.748865 6.046359 4.846207 1.789445 1.791073 0.000000 6.030610 6.262350 2.509042 5.435951 4.675546 3.878761 3.175015 3.411729 1.104491 6.774638 6.097332 5.105279 5.646363 4.410414 3.724948 3.290715 0.000000 4.510997 6.488750 2.502552 4.464496 5.443834 3.180478 3.868665 3.439683 1.104467 5.924933 5.319503 5.909472 6.714363 4.424400 3.310233 3.784652 1.791721 0.000000 5.013149 5.645282 2.497758 4.403453 4.383246 3.156267 3.120961 4.120808 1.104021 6.040498 4.658964 4.393450 5.845040 4.945323 4.421542 4.415025 1.789213 1.786966 0.000000 4.299112 3.249736 4.435806 2.484743 4.861961 3.188277 4.685323 4.806991 6.065569 1.105166 3.456608 6.021438 5.971689 4.188635 5.120125 5.783782 6.908107 6.329657 6.244586 0.000000 3.475761 4.827225 5.433488 2.505341 6.386601 3.878368 6.037711 5.863493 6.767448 1.103889 3.420778 7.295947 7.675169 5.405004 5.880648 6.936124 7.743425 6.780782 6.878260 1.796602 0.000000 3.431860 4.779468 4.415906 2.497936 5.928661 3.156657 5.253960 4.379821 5.892037 1.103320 4.133883 7.171384 7.017570 3.865837 4.300612 5.449398 6.761604 5.857932 6.273678 1.795113 1.787721 0.000000 3.461742 4.775075 5.421767 2.504517 5.898896 3.879370 5.754156 6.762326 6.098129 3.424699 1.103954 5.914563 7.650117 6.715375 6.950254 7.725217 7.141743 6.240703 5.671507 3.772571 3.275106 4.405922 0.000000 4.296949 3.156670 4.435406 2.487268 4.187082 3.200934 4.315041 5.902521 5.310845 3.450438 1.105351 4.199598 5.938864 5.818674 6.356315 6.741034 6.230481 5.754973 4.870581 3.340246 3.754672 4.445335 1.795386 0.000000 3.431303 4.675757 4.389505 2.499419 5.085960 3.156791 4.734164 6.025712 4.659595 4.134257 1.103468 4.858256 6.954321 6.236366 6.266929 6.865354 5.672255 4.874494 4.057994 4.447588 4.406418 4.952659 1.786705 1.798364 0.000000 7.949323 4.301619 4.604129 6.264290 2.498135 5.264837 3.204436 6.058807 4.751177 7.366293 5.754689 1.105267 3.479746 6.334829 6.967577 6.076351 4.761491 5.816513 4.232721 6.922489 8.179111 7.926350 6.735345 5.098339 5.480588 0.000000 6.683720 3.416541 4.276006 4.945383 2.498498 4.338718 3.175277 5.958839 4.631631 6.110099 4.113797 1.103550 4.134104 6.141861 6.757546 6.296113 5.045307 5.557769 3.972581 5.730705 6.787497 6.832340 5.028067 3.410008 3.880983 1.790198 0.000000 8.215999 3.452072 5.389811 6.270978 2.507311 5.637199 3.887879 6.782068 5.985075 7.075005 5.512397 1.103841 3.418830 6.788014 7.731224 6.961314 6.197939 7.002696 5.479642 6.450960 7.758449 7.784806 6.341070 4.601577 5.486107 1.794012 1.787422 0.000000 8.395161 3.433424 4.511165 6.426798 2.494991 5.321400 3.149430 4.552050 5.906965 6.437662 6.925955 4.133540 1.103100 4.121660 5.638716 4.408923 5.864375 6.821054 6.219413 5.650618 7.405385 6.581224 7.849424 6.232401 7.298033 4.471339 4.948569 4.399349 0.000000 8.995159 4.309499 4.758149 7.127772 2.495375 5.852053 3.188944 5.158069 5.641119 7.555765 7.375797 3.477384 1.105211 5.093440 6.251444 4.807144 5.369878 6.677938 5.800338 6.877377 8.539090 7.780426 8.382813 6.681701 7.498723 3.391989 4.470616 3.778735 1.789838 0.000000 9.193056 3.460062 5.515512 7.100760 2.504931 6.167267 3.874838 6.020732 6.686527 7.261905 7.130685 3.419216 1.103764 5.691875 7.115501 5.928555 6.658821 7.705642 6.719739 6.401549 8.120248 7.638796 8.009284 6.253476 7.435395 3.782587 4.399048 3.264924 1.788196 1.794202 0.000000 0.5630230 0.2642136 0.2223937 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= 196 197 198 198 198 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 40792 LenC2= 7934 LenP2D= 22493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.00D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2176.93294916372 -2177.09603246399 -0.163083300272 -2177.51902799569 -0.422995531695 -2177.55070570485 -0.031677709159 -2177.58246155698 -0.031755852130 -2177.58306670492 -0.000605147947 -2177.58309031693 -0.000023612010 -2177.58309189059 -0.000001573655 -2177.58322289061 -0.000131000024 -2177.58322365903 -0.000000768418 -2177.58322356524 0.000000093795 -2177.58322376411 -0.000000198871 -2177.58322377019 -0.000000006079 -2177.58322377040 -0.000000000212 -2177.58322377041 -0.000000000012 -2177.58322377040 0.000000000013 -2177.58322377 16 2.171097062154e+03 -8.121507385674e+03 2.293427434625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16629376e+00 -1.04878298e+00 1.35184466e+00 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 17 17 14 14 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037686263 -0.005336034 -0.032985751 -0.002860711 0.049363392 -0.008358174 0.001421601 -0.030483498 -0.002482736 -0.012306149 0.018309922 0.022299100 -0.013365718 -0.024355327 0.004417129 -0.006614326 -0.006362502 -0.001773622 0.004042045 0.003577028 0.001564528 0.003562220 0.006804159 -0.002766077 0.001206352 0.006681595 0.001010765 -0.004279281 0.004738356 -0.002338135 0.001045432 -0.006675460 0.005834831 0.002277656 -0.001025397 0.007781111 -0.000639571 -0.003436336 -0.006574718 -0.000353360 0.000532506 -0.007107675 0.004305836 -0.004909020 -0.000297239 -0.006534947 -0.002746254 0.001703213 -0.006199491 -0.003122984 0.002474690 0.004469950 -0.004751489 0.000464568 0.001226718 0.003570190 0.007335768 -0.006111487 0.001213726 0.003790629 0.005640240 0.003743614 0.001247490 -0.002631917 0.001640686 -0.005202930 0.004751263 0.004168259 0.000504263 -0.005044640 0.000807047 0.005771536 0.003014882 -0.005992078 0.001032781 -0.000118500 -0.007519346 0.002339281 0.002964537 0.003182969 0.004995401 -0.005800638 0.002497220 0.000036062 0.001407034 0.001064914 -0.006122690 -0.000267820 -0.007745164 0.000614592 -0.005893473 0.002565306 0.000792011 0.049363392 0.009907537 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2177.61962549552 -2177.61964006505 -0.000014569532 -2177.61964003120 0.000000033858 -2177.61964010542 -0.000000074225 -2177.61964010918 -0.000000003758 -2177.61964011020 -0.000000001021 -2177.61964011025 -0.000000000045 -2177.61964011028 -0.000000000029 -2177.61964011 8 2.169926113084e+03 -8.109164997127e+03 2.288345618732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.676515 -100.660619 -65.524053 -65.515071 -65.512685 -18.756285 -18.747916 -9.896100 -9.895490 -9.882149 -9.880822 -9.880811 -9.880764 -9.155848 -9.140108 -6.978187 -6.969693 -6.969383 -6.962586 -6.953797 -6.953557 -5.140121 -5.128953 -5.128379 -3.553771 -3.550811 -3.547524 -3.542069 -3.541861 -3.539915 -3.539294 -3.536876 -3.535736 -0.897036 -0.876007 -0.727952 -0.714143 -0.658825 -0.648595 -0.641454 -0.638325 -0.625045 -0.624115 -0.523384 -0.484598 -0.413508 -0.396375 -0.389121 -0.379919 -0.378228 -0.376769 -0.373206 -0.371598 -0.368070 -0.366455 -0.360157 -0.357917 -0.356691 -0.352002 -0.341781 -0.331782 -0.321929 -0.319029 -0.312872 -0.300342 -0.286224 -0.264818 -0.264247 -0.261526 -0.255082 -0.247773 -0.244576 -0.238523 -0.019213 -0.005853 0.016976 0.028412 0.041287 0.057016 0.063687 0.066603 0.085422 0.090095 0.100048 0.100511 0.115444 0.123620 0.129421 0.136298 0.137142 0.146165 0.148155 0.156050 0.158034 0.168922 0.172552 0.180072 0.182451 0.184162 0.185737 0.190660 0.192681 0.205871 0.224863 0.237390 0.244119 0.251642 0.257647 0.264278 0.266515 0.270708 0.278086 0.281125 0.286436 0.288475 0.297791 0.302523 0.311303 0.325856 0.349090 0.361216 0.366089 0.370082 0.389818 0.433222 0.450251 0.463178 0.471855 0.497339 0.513153 0.565260 0.568945 0.580901 0.652100 0.658836 0.718476 0.719794 0.732216 0.740935 0.778378 0.801156 0.825047 0.844830 0.849938 0.858119 0.864503 0.884831 0.890327 0.905729 0.923198 0.950580 1.002417 1.013940 1.017208 1.025867 1.037257 1.045214 1.054449 1.069344 1.081565 1.085853 1.098362 1.112377 1.120282 1.127351 1.130374 1.138696 1.153164 1.161365 1.178757 1.229108 1.435834 1.597942 4.764945 4.796016 4.881922 4.908033 4.936413 4.948958 5.007106 5.013162 5.087207 5.405339 5.500354 5.666905 5.923800 5.925520 5.933423 5.939548 5.961997 5.974130 8.678756 8.695219 22.568515 22.570283 22.584014 22.586655 22.590480 22.593615 41.456329 41.510866 142.722434 142.800323 142.970206 217.550630 217.568253 137.017053 137.017021 92.156395 92.157153 92.156504 29.119182 29.119021 15.955231 15.955238 15.955132 15.955196 15.955204 15.955117 21.397413 21.397183 20.482274 20.494852 20.495258 20.481850 20.494935 20.495173 13.064277 13.067110 13.064863 12.100884 12.099599 12.104287 12.100316 12.100776 12.102296 12.100575 12.106633 12.104912 2.717901 2.845886 2.982313 2.968455 1.487728 1.437933 1.427790 1.332344 1.326780 1.333215 2.025649 2.093647 1.682956 1.524985 1.056553 1.092513 1.066477 1.069884 1.018735 0.978569 1.058359 1.002769 1.009944 0.974599 0.976617 1.366174 1.496002 1.424400 1.673446 1.505423 1.855662 1.490958 2.082748 2.191964 2.240152 2.279601 2.129681 2.263812 2.174552 1.966971 2.529846 2.551122 1.993532 1.780898 1.251024 1.298764 1.234210 1.227655 1.264397 1.246393 1.564687 1.476541 1.415149 1.143924 1.264821 1.367692 1.021421 1.126421 0.947800 1.072117 1.007700 1.136629 1.217064 1.237672 1.173364 1.247746 1.320060 1.313258 1.184010 1.193167 1.466272 1.476080 1.416473 1.467140 1.490103 1.544255 1.534284 1.525508 1.534561 1.464373 1.465830 1.727457 1.610036 1.585567 1.483698 1.563332 1.190652 1.539231 1.327862 1.409946 2.040008 2.310828 2.363350 2.393939 2.271318 2.418440 2.390555 3.059003 2.605175 3.437720 3.097288 3.083098 3.219792 3.229569 3.203092 3.210904 3.069398 2.944871 3.209911 2.974795 3.097247 3.300678 3.092959 3.040395 2.940890 3.016061 3.190190 3.014546 2.704196 2.687694 2.724475 2.750121 2.667575 2.669067 2.673382 2.612482 2.614383 2.715832 2.642681 2.606289 2.657077 2.778673 2.629932 2.774415 2.783579 2.696107 3.033224 3.144192 4.784166 5.012586 9.699397 9.851763 9.725620 9.667848 9.762416 9.726221 10.052018 10.015764 10.750718 21.902698 21.130231 21.183891 16.521894 16.519874 16.514770 16.554201 16.590688 16.515344 34.757272 34.755317 57.396688 57.393453 57.395902 57.394677 57.394783 57.394717 105.852460 105.849239 369.666991 369.756028 369.936680 561.712232 561.723773 2.169926113084D+03 PT6987.700S Fri Jun 9 23:01:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Si Si Si O O C C C C C C H H H H H H H H H H H H H H H H H H -0.314828 -0.309980 1.600697 1.280473 1.272077 -0.930334 -0.933355 -1.049413 -1.052669 -1.021861 -1.032556 -1.028543 -1.025894 0.260650 0.257945 0.225026 0.236595 0.258613 0.240145 0.250236 0.250465 0.272901 0.262283 0.236767 0.262785 0.236718 0.263383 0.264322 0.269787 0.236643 0.260921 0.00000 -18.75628 -18.74792 -9.89610 -9.89549 -9.88215 -9.88082 -9.88081 -9.88076 -9.15585 -9.14011 -6.97819 -6.96969 -6.96938 -6.96259 -6.95380 -6.95356 -5.14012 -5.12895 -5.12838 -3.55377 -3.55081 -3.54752 -3.54207 -3.54186 -3.53992 -3.53929 -3.53688 -3.53574 -0.89704 -0.87601 -0.72795 -0.71414 -0.65882 -0.64860 -0.64145 -0.63832 -0.62505 -0.62411 -0.52338 -0.48460 -0.41351 -0.39637 -0.38912 -0.37992 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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 Si 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 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 Si 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 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|31 H 1S|2S 0.74381 1.22407 0.97367 1.01302 1.06274 0.96878 1.79113 1.79697 1.80013 0.22881 0.22862 0.22831 0.76606 0.83886 0.88024 0.86106 0.95496 0.99556 0.74381 1.22407 0.97369 1.01297 1.06208 0.96992 1.79645 1.79231 1.79937 0.22849 0.22884 0.22838 0.83332 0.77990 0.87008 0.94768 0.88213 0.98771 0.74952 1.22062 0.89600 1.08622 0.81836 0.14482 1.96731 1.97256 1.97896 0.01588 0.01242 0.00843 0.30499 0.38704 0.48673 0.06358 0.08936 0.11907 0.74959 1.22052 0.89675 1.08550 0.83996 0.26112 1.96781 1.97154 1.97955 0.01383 0.01246 0.00797 0.33862 0.37956 0.49429 0.11797 0.15825 0.17843 0.74959 1.22051 0.89686 1.08540 0.84023 0.26784 1.97294 1.96765 1.97845 0.01140 0.01424 0.00845 0.40406 0.33069 0.48139 0.16549 0.12173 0.18110 1.13201 0.86012 0.88292 0.97309 1.12869 1.15281 1.24574 0.50391 0.52688 0.59132 1.13207 0.86003 0.89004 0.97683 1.13667 1.12793 1.24354 0.51133 0.50053 0.58362 1.17414 0.81446 0.70561 0.82902 0.91509 0.92025 0.93416 0.23678 0.24518 0.28057 1.17414 0.81446 0.70588 0.82789 0.91674 0.92794 0.92518 0.23651 0.25982 0.26290 1.17414 0.81445 0.70588 0.82934 0.92490 0.92189 0.92066 0.24130 0.24020 0.25317 1.17414 0.81445 0.70549 0.83020 0.92262 0.92198 0.92207 0.24193 0.24082 0.25755 1.17414 0.81446 0.70591 0.82789 0.92325 0.92055 0.92155 0.24161 0.23787 0.25325 1.17414 0.81446 0.70666 0.82527 0.92058 0.92019 0.92593 0.24296 0.23174 0.25399 0.50151 0.24347 0.50112 0.25048 0.50161 0.25591 0.50164 0.25710 0.50073 0.24623 0.50177 0.24688 0.49862 0.23811 0.50077 0.24975 0.50094 0.23860 0.50072 0.24681 0.49855 0.24204 0.50114 0.24089 0.50028 0.25117 0.50052 0.23401 0.50036 0.24532 0.50038 0.23152 0.50024 0.25124 0.50040 0.24714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Si Si Si O O C C C C C C H H H H H H H H H H H H H H H H H H -0.356795 -0.361216 1.678125 1.326280 1.301990 -0.997492 -0.962605 -1.055233 -1.051469 -1.025946 -1.031264 -1.020486 -1.015918 0.255020 0.248398 0.242484 0.241266 0.253041 0.251345 0.263267 0.249482 0.260459 0.252466 0.259405 0.257971 0.248550 0.265472 0.254324 0.268095 0.248519 0.252463 0.00000 -1.79268525e+00 -2.96108123e-01 1.36812666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5566 -0.7526 0.3477 4.6314 -123.1893 -116.1321 -112.2678 7.8662 -5.6393 2.8961 -5.9929 1.0643 4.9286 7.8662 -5.6393 2.8961 -182.4794 9.8999 -91.1137 -8.7596 44.9439 -39.0800 -22.1806 12.9458 -31.0027 2.2553 -4566.2760 -1841.9653 -1016.9062 209.4662 -141.6744 152.7255 -31.4272 -41.7151 -51.0622 -994.8766 -877.9100 -487.4183 9.9231 -19.7061 42.0043 0 -2177.6196401 3.258E-9 6.246E-5 -4.455583,0.7912704,3.6643125,5.8483506,-4.1926467,2.153208 C01 [X(C6H18Cl2O2Si3)] -1.7926852 -0.2961081 0.1368127 @ 0.000001096 -0.000006845 0.000002896 -0.000000109 -0.000001638 0.000000144 0.000003348 0.000045621 -0.000243454 -0.000003004 0.000054353 -0.000236148 0.000000313 -0.000000221 -0.000002387 0.000002415 -0.000101558 0.000480184 -0.000000978 0.000014667 0.000005789 -0.000007078 0.000006208 -0.000001811 -0.000009283 -0.000006767 -0.000011621 0.000000258 -0.000011440 -0.000000871 0.000013853 -0.000007121 0.000006120 0.000000456 0.000000493 -0.000003112 -0.000001814 -0.000003286 -0.000001506 -0.000001512 -0.000002867 -0.000003142 0.000001714 0.000001629 0.000001344 0.000000849 -0.000001273 0.000000365 -0.000004060 0.000001112 0.000002579 -0.000003622 -0.000002449 -0.000001299 -0.000001816 0.000000094 0.000000555 0.000002787 -0.000001553 0.000003238 0.000002012 0.000000709 0.000002732 0.000006439 -0.000002455 0.000005687 -0.000003528 -0.000003532 0.000003983 -0.000001676 -0.000002997 0.000003291 -0.000002052 -0.000006352 -0.000001112 -0.000001357 0.000005871 -0.000000691 -0.000001873 0.000001150 -0.000000618 0.000000510 0.000002881 -0.000002648 0.000000758 0.000010775 -0.000002039 0.000001666 0.000009180 -0.000007639 0.000005288 0.000007610 0.000001191 259.22549999999995 AuxInfo=1/0/N:10,11,12,13,8,9,1,2,6,7,4,5,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:31ClClSiSiSiOOCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000077131 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C6H18Cl2O2Si3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.22549999999995 0 1 AuxInfo=1/0/N:10,11,12,13,8,9,1,2,6,7,4,5,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:31ClClSiSiSiOOCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15528.inp" -scrdir="/scratch/" chk=000077131-Freq.chk nprocshared=8 mem=31GB #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 000077131 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 35 35 28 28 28 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 27.9769284 27.9769284 15.9949146 15.9949146 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 3 3 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 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| 0.000478 0.000083 0.086343 0.030818 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.617834e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1473.2736526211 206 444 206 73 73 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.22549999999995 AuxInfo=1/0/N:10,11,12,13,8,9,1,2,6,7,4,5,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:31ClClSiSiSiOOCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.338279 0.000000 4.577090 4.207558 0.000000 2.233434 4.110325 3.375351 0.000000 6.866465 2.250551 3.322969 4.874476 0.000000 3.151266 3.841245 1.693064 1.683299 3.853221 0.000000 5.859351 3.200380 1.716578 4.176669 1.685288 2.739831 0.000000 5.346646 5.096724 1.890379 4.393079 4.393869 2.924183 2.921744 0.000000 4.960078 5.717827 1.889722 4.402001 4.450454 2.929669 2.914237 3.186671 0.000000 3.308129 4.119827 4.399978 1.887422 5.478795 2.935306 5.018649 4.786114 5.845640 0.000000 3.303932 4.048069 4.387101 1.888631 4.906757 2.938488 4.677872 5.833694 5.078444 3.204964 0.000000 7.412336 3.298463 4.385501 5.562258 1.889620 4.752751 2.946442 5.863430 4.884978 6.533095 4.973934 0.000000 8.466298 3.308725 4.537246 6.469986 1.887268 5.361924 2.930099 4.981349 5.709317 6.733687 6.697730 3.207223 0.000000 5.558079 4.637116 2.496756 4.359853 4.315537 3.126496 3.150313 1.104112 4.119918 4.325805 5.852620 5.986604 4.734320 0.000000 4.979679 5.949257 2.505715 4.489470 5.403714 3.200094 3.876806 1.104601 3.421089 4.875681 6.103265 6.779637 6.082363 1.788504 0.000000 6.373889 5.651619 2.508037 5.425749 4.587599 3.872535 3.158472 1.104513 3.430878 5.848756 6.748865 6.046359 4.846207 1.789445 1.791072 0.000000 6.030610 6.262351 2.509043 5.435951 4.675547 3.878761 3.175015 3.411729 1.104491 6.774638 6.097332 5.105280 5.646363 4.410414 3.724948 3.290716 0.000000 4.510997 6.488750 2.502552 4.464496 5.443834 3.180478 3.868665 3.439682 1.104467 5.924933 5.319503 5.909473 6.714362 4.424400 3.310232 3.784652 1.791721 0.000000 5.013149 5.645282 2.497758 4.403453 4.383246 3.156267 3.120962 4.120808 1.104021 6.040498 4.658964 4.393451 5.845039 4.945323 4.421542 4.415025 1.789214 1.786966 0.000000 4.299112 3.249736 4.435805 2.484743 4.861961 3.188276 4.685324 4.806991 6.065569 1.105165 3.456607 6.021439 5.971689 4.188635 5.120126 5.783782 6.908108 6.329657 6.244586 0.000000 3.475760 4.827225 5.433487 2.505340 6.386601 3.878367 6.037711 5.863492 6.767448 1.103889 3.420777 7.295947 7.675169 5.405003 5.880648 6.936123 7.743424 6.780782 6.878259 1.796602 0.000000 3.431860 4.779467 4.415906 2.497936 5.928660 3.156657 5.253959 4.379821 5.892037 1.103319 4.133883 7.171384 7.017569 3.865836 4.300612 5.449397 6.761604 5.857932 6.273677 1.795113 1.787720 0.000000 3.461742 4.775075 5.421768 2.504517 5.898896 3.879371 5.754157 6.762327 6.098130 3.424699 1.103954 5.914564 7.650117 6.715375 6.950255 7.725217 7.141744 6.240703 5.671507 3.772571 3.275106 4.405922 0.000000 4.296949 3.156670 4.435406 2.487268 4.187081 3.200933 4.315041 5.902521 5.310845 3.450438 1.105350 4.199599 5.938864 5.818674 6.356314 6.741034 6.230481 5.754973 4.870581 3.340245 3.754672 4.445335 1.795386 0.000000 3.431303 4.675756 4.389505 2.499419 5.085959 3.156791 4.734165 6.025711 4.659595 4.134257 1.103468 4.858256 6.954321 6.236365 6.266929 6.865354 5.672255 4.874493 4.057993 4.447588 4.406417 4.952658 1.786705 1.798363 0.000000 7.949324 4.301619 4.604129 6.264290 2.498135 5.264837 3.204435 6.058807 4.751177 7.366293 5.754689 1.105266 3.479745 6.334829 6.967576 6.076351 4.761491 5.816513 4.232721 6.922489 8.179110 7.926349 6.735345 5.098339 5.480588 0.000000 6.683720 3.416540 4.276006 4.945383 2.498498 4.338718 3.175277 5.958839 4.631630 6.110098 4.113797 1.103551 4.134104 6.141861 6.757546 6.296114 5.045308 5.557770 3.972581 5.730705 6.787497 6.832339 5.028067 3.410008 3.880983 1.790198 0.000000 8.215999 3.452071 5.389811 6.270978 2.507311 5.637199 3.887879 6.782068 5.985075 7.075004 5.512397 1.103841 3.418830 6.788014 7.731223 6.961314 6.197940 7.002696 5.479643 6.450960 7.758448 7.784805 6.341070 4.601576 5.486106 1.794012 1.787422 0.000000 8.395161 3.433424 4.511165 6.426798 2.494992 5.321400 3.149430 4.552050 5.906965 6.437662 6.925955 4.133541 1.103101 4.121661 5.638716 4.408924 5.864376 6.821054 6.219414 5.650618 7.405385 6.581223 7.849424 6.232400 7.298032 4.471339 4.948569 4.399349 0.000000 8.995159 4.309499 4.758149 7.127771 2.495375 5.852053 3.188943 5.158070 5.641119 7.555764 7.375797 3.477384 1.105210 5.093440 6.251444 4.807144 5.369878 6.677938 5.800338 6.877376 8.539089 7.780425 8.382813 6.681701 7.498723 3.391989 4.470616 3.778735 1.789837 0.000000 9.193057 3.460063 5.515513 7.100760 2.504932 6.167267 3.874838 6.020733 6.686527 7.261905 7.130686 3.419216 1.103765 5.691876 7.115501 5.928556 6.658822 7.705643 6.719739 6.401550 8.120249 7.638796 8.009285 6.253476 7.435395 3.782587 4.399049 3.264924 1.788197 1.794202 0.000000 C6H18Cl2O2Si3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.22549999999995 AuxInfo=1/0/N:10,11,12,13,8,9,1,2,6,7,4,5,3/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:31ClClSiSiSiOOCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;s1;s2;s3s4;s3s5;s3;s3;s4;s4;s5;s5;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5630231 0.2642136 0.2223937 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= 9045 NPrTT= 40792 LenC2= 7934 LenP2D= 22493. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.00D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 195 195 195 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -2176.99466429334 -2177.09816906768 -0.103504774337 -2177.52063572274 -0.422466655063 -2177.56336385829 -0.042728135556 -2177.61850327401 -0.055139415712 -2177.61927767630 -0.000774402293 -2177.61937280208 -0.000095125785 -2177.61940668978 -0.000033887693 -2177.61940813358 -0.000001443802 -2177.61972822649 -0.000320092908 -2177.61972956694 -0.000001340457 -2177.61972953444 0.000000032503 -2177.61972963905 -0.000000104606 -2177.61972964107 -0.000000002027 -2177.61972964182 -0.000000000743 -2177.61972964185 -0.000000000035 -2177.61972964189 -0.000000000041 -2177.61972964 17 2.169925830109e+03 -8.109164750908e+03 2.288345538537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887093. IVT= 149144 IEndB= 149144 NGot= 4160749568 MDV= 3933297244 LenX= 3933297244 LenY= 3933254367 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 4160749048 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747181. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.01D-14 1.04D-09 XBig12= 1.59D+02 3.95D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.01D-14 1.04D-09 XBig12= 1.64D+01 1.04D+00. 93 vectors produced by pass 2 Test12= 1.01D-14 1.04D-09 XBig12= 8.96D-02 3.99D-02. 93 vectors produced by pass 3 Test12= 1.01D-14 1.04D-09 XBig12= 3.14D-05 5.65D-04. 49 vectors produced by pass 4 Test12= 1.01D-14 1.04D-09 XBig12= 2.08D-09 5.01D-06. 5 vectors produced by pass 5 Test12= 1.01D-14 1.04D-09 XBig12= 2.05D-13 4.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 426 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.903 0.383 150.895 -0.152 2.141 143.510 244.313 -0.726 235.194 -1.170 11.919 217.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1166.400S Fri Jun 9 23:04:07 2017 -100.67651 -100.66065 -65.52406 -65.51507 -65.51268 -18.75630 -18.74789 -9.89610 -9.89550 -9.88214 -9.88082 -9.88081 -9.88076 -9.15585 -9.14013 -6.97819 -6.96970 -6.96938 -6.96261 -6.95382 -6.95358 -5.14013 -5.12895 -5.12838 -3.55378 -3.55082 -3.54753 -3.54207 -3.54186 -3.53991 -3.53929 -3.53687 -3.53573 -0.89704 -0.87600 -0.72795 -0.71415 -0.65883 -0.64859 -0.64145 -0.63833 -0.62504 -0.62411 -0.52338 -0.48460 -0.41351 -0.39637 -0.38912 -0.37992 -0.37823 -0.37676 -0.37321 -0.37160 -0.36807 -0.36645 -0.36015 -0.35791 -0.35669 -0.35200 -0.34178 -0.33178 -0.32194 -0.31903 -0.31287 -0.30034 -0.28622 -0.26482 -0.26424 -0.26152 -0.25509 -0.24779 -0.24459 -0.23852 -0.01922 -0.00585 0.01697 0.02840 0.04129 0.05701 0.06369 0.06654 0.08541 0.09009 0.10005 0.10047 0.11544 0.12360 0.12940 0.13630 0.13714 0.14618 0.14816 0.15606 0.15803 0.16892 0.17257 0.18008 0.18246 0.18416 0.18574 0.19066 0.19269 0.20587 0.22487 0.23739 0.24412 0.25163 0.25764 0.26428 0.26651 0.27071 0.27810 0.28113 0.28644 0.28847 0.29780 0.30253 0.31130 0.32592 0.34908 0.36121 0.36608 0.37007 0.38985 0.43322 0.45018 0.46316 0.47182 0.49724 0.51305 0.56514 0.56894 0.58085 0.65209 0.65881 0.71846 0.71978 0.73222 0.74092 0.77838 0.80116 0.82502 0.84481 0.84995 0.85814 0.86446 0.88481 0.89036 0.90576 0.92317 0.95059 1.00242 1.01393 1.01721 1.02586 1.03725 1.04519 1.05445 1.06933 1.08157 1.08584 1.09836 1.11236 1.12028 1.12736 1.13037 1.13868 1.15315 1.16135 1.17876 1.22909 1.43581 1.59797 4.76493 4.79600 4.88191 4.90803 4.93641 4.94897 5.00710 5.01316 5.08720 5.40534 5.50034 5.66689 5.92381 5.92547 5.93341 5.93955 5.96199 5.97414 8.67875 8.69521 22.56851 22.57028 22.58402 22.58666 22.59049 22.59362 41.45633 41.51088 142.72243 142.80032 142.97021 217.55062 217.56823 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl Si Si Si O O C C C C C C H H H H H H H H H H H H H H H H H H -0.356669 -0.361137 1.678270 1.326123 1.301530 -0.997575 -0.962474 -1.055346 -1.051352 -1.025885 -1.031200 -1.020336 -1.015978 0.255053 0.248437 0.242520 0.241247 0.253013 0.251314 0.263244 0.249470 0.260457 0.252453 0.259406 0.257970 0.248546 0.265474 0.254316 0.268104 0.248541 0.252463 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Si Si Si O O C C C C C C -0.356669 -0.361137 1.678270 1.326123 1.301530 -0.997575 -0.962474 -0.309336 -0.305777 -0.252714 -0.261371 -0.252000 -0.246870 0.00000 1.75081443e+00 4.55003401e-01 2.20079485e-01 1.67903279e+02 3.82714468e-01 1.50894935e+02 -1.52337866e-01 2.14097940e+00 1.43510402e+02 -8.9504 -3.6850 0.0014 0.0027 0.0038 7.5495 12.2255 20.0113 31.0390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7490 19.3093 30.9282 33.1481 45.1460 50.2349 112.3638 121.4875 137.5297 142.4685 150.9218 156.0375 157.4631 159.9900 163.8282 168.5451 170.5983 176.2639 185.4294 192.7060 218.8735 225.4676 229.7082 253.2526 275.7566 328.7670 346.2259 387.9644 403.8590 458.4086 522.8328 644.5958 668.8094 689.2762 722.4996 731.1124 733.6521 815.2823 820.3356 831.1876 842.2169 848.2420 859.4174 887.6161 896.9282 908.9340 920.6171 930.8147 932.2775 1035.1945 1092.8367 1310.0124 1310.7498 1313.4068 1316.1111 1319.1316 1321.6204 1431.9291 1437.6503 1439.0289 1439.5538 1440.2986 1441.2303 1442.6291 1446.8187 1448.4305 1449.7562 1450.2479 1453.5502 2991.8785 2992.6733 2993.7744 2994.1761 2994.3415 2996.3233 3098.5885 3098.9881 3099.2169 3100.8843 3101.1326 3101.2467 3102.1586 3102.5815 3109.1277 3109.5439 3110.2387 3112.7062 4.6252 3.8959 3.8734 4.4856 7.0654 9.5332 6.3704 1.0242 1.0252 2.9384 1.1798 2.4870 1.0645 1.2853 1.6782 2.4912 2.9156 1.0881 3.1407 2.8811 3.1771 3.3744 3.8331 5.5927 5.0504 5.0526 12.6045 7.7687 7.8825 5.9480 5.0886 4.2799 4.1915 3.9359 2.2133 2.3242 2.3906 1.2435 1.2660 1.2430 1.8644 1.7876 1.9448 1.3982 1.4014 1.4208 1.4536 1.5645 1.5637 15.9372 15.8524 1.2104 1.2103 1.2048 1.2006 1.1922 1.1921 1.0501 1.0502 1.0513 1.0514 1.0486 1.0507 1.0522 1.0471 1.0469 1.0461 1.0462 1.0460 1.0343 1.0347 1.0343 1.0346 1.0346 1.0346 1.0985 1.0984 1.0988 1.0982 1.0981 1.0987 1.0984 1.0984 1.0986 1.0986 1.0986 1.0988 0.0004 0.0009 0.0022 0.0029 0.0085 0.0142 0.0474 0.0089 0.0114 0.0351 0.0158 0.0357 0.0156 0.0194 0.0265 0.0417 0.0500 0.0199 0.0636 0.0630 0.0897 0.1011 0.1192 0.2113 0.2263 0.3218 0.8902 0.6889 0.7575 0.7364 0.8196 1.0478 1.1047 1.1017 0.6807 0.7320 0.7581 0.4870 0.5020 0.5059 0.7792 0.7578 0.8463 0.6490 0.6643 0.6916 0.7258 0.7986 0.8007 10.0625 11.1547 1.2238 1.2252 1.2245 1.2253 1.2223 1.2268 1.2686 1.2789 1.2827 1.2837 1.2816 1.2859 1.2902 1.2915 1.2941 1.2954 1.2964 1.3021 5.4549 5.4599 5.4616 5.4650 5.4655 5.4728 6.2139 6.2154 6.2181 6.2216 6.2219 6.2260 6.2281 6.2294 6.2573 6.2588 6.2616 6.2724 0.3144 0.1711 1.5832 2.5827 3.6664 1.8494 3.2240 0.0194 0.0523 0.8265 0.2152 1.0522 0.0441 0.2135 0.2253 0.3007 0.8352 0.1150 0.6538 0.7146 5.8169 7.0448 5.8767 28.8243 3.1073 78.3480 27.0013 58.2994 72.5724 50.9694 21.2289 25.7438 14.6724 10.9642 6.7658 9.7603 13.4260 0.1032 2.1039 2.8956 6.0479 13.6042 268.0414 143.8745 169.6389 158.7766 106.7584 34.5088 7.5183 782.2022 673.0298 2.6867 74.1064 92.8282 56.2721 27.3491 19.4160 3.9069 1.3764 3.0949 0.6287 7.9519 2.9301 0.8993 5.2687 12.6242 11.8353 20.6972 8.7642 5.1852 7.3045 4.3716 4.3721 4.1174 5.1836 0.7817 2.5753 1.0609 13.6676 20.2597 11.0626 6.8251 20.1799 6.2719 7.3576 10.1628 8.0002 17 17 14 14 14 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 0.01 -0.13 -0.03 -0.05 0.15 0.00 0.00 0.06 0.00 0.00 -0.02 0.03 0.01 -0.05 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.05 0.11 0.11 0.03 -0.09 0.14 0.07 -0.03 -0.01 -0.08 0.02 0.02 0.19 0.12 -0.06 -0.08 -0.04 -0.21 -0.06 0.16 0.06 -0.06 0.11 0.16 -0.06 0.12 0.14 0.03 -0.09 0.17 0.03 -0.09 0.19 0.06 -0.15 0.10 0.08 -0.03 0.04 0.07 -0.03 -0.03 0.10 -0.04 -0.03 -0.08 0.02 0.00 -0.07 0.02 0.08 -0.12 0.04 0.01 0.21 0.16 -0.14 0.24 0.12 0.04 0.23 0.15 -0.06 -0.18 -0.10 -0.19 -0.05 -0.02 -0.31 -0.07 -0.03 -0.23 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 -0.03 0.01 -0.01 0.03 -0.04 0.01 -0.19 -0.04 -0.04 0.17 0.20 0.02 0.01 -0.16 -0.04 -0.01 -0.11 -0.10 0.03 0.06 0.10 0.02 0.15 -0.08 -0.02 -0.07 0.09 -0.06 0.26 0.03 0.01 0.24 0.05 -0.08 0.24 0.00 0.11 -0.15 -0.05 0.08 -0.15 -0.03 -0.12 -0.27 -0.05 -0.02 -0.12 -0.12 0.01 -0.11 -0.11 0.12 -0.14 -0.16 0.00 0.06 0.10 0.11 0.05 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