Gaussian 09 GINC-KIMIK2064 CBGUSER 000075301 EM64L-G09RevD.01 10-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 171.05569999999994 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21102.inp" -scrdir="/scratch/" chk=000075301.chk nprocshared=4 mem=3GB #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 000075301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 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 3 3 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 3 4 5 6 10 11 7 12 13 8 14 15 9 16 17 18 19 20 21 22 23 2.0402 2.0403 1.87 1.8325 1.5315 1.0969 1.0967 1.5314 1.097 1.0971 1.5215 1.0967 1.0969 1.5214 1.0969 1.0972 1.0945 1.0947 1.0946 1.0945 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 4 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 18 18 19 7 7 7 21 21 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 2 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 105.7228 108.8102 110.3441 108.7972 110.3439 112.5742 115.3754 108.5459 108.2679 108.9291 109.0199 106.3274 115.3799 109.2328 108.9611 108.4904 108.5646 105.7833 111.4482 110.4474 110.3722 108.8613 108.6848 106.896 111.4491 110.524 110.4946 108.7648 108.5602 106.9116 110.2534 111.0048 110.9875 108.0656 108.0768 108.3469 110.2496 111.0214 111.0002 108.0486 108.0681 108.3458 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 62.6354 -59.9006 -174.9251 177.3653 54.8293 -60.1952 -60.0044 177.4596 62.4352 178.2306 55.7318 -59.3854 61.7613 -60.7376 -175.8548 -59.9957 177.5055 62.3883 178.043 -60.8148 57.1757 -59.6255 61.5166 179.5071 56.0058 177.1479 -64.8615 178.0381 -60.8891 57.2445 -59.0679 62.0049 -179.8615 55.4426 176.5154 -65.351 179.9238 -60.3572 60.2019 57.8609 177.58 -61.861 -58.2268 61.4923 -177.9487 179.9095 -60.3844 60.1929 57.8153 177.5213 -61.9014 -58.171 61.535 -177.8876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 138 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 23 23 23 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= 4465 NPrTT= 20328 LenC2= 4136 LenP2D= 12832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.49D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00350 0.00482 0.00482 0.00969 0.01496 0.03259 0.03655 0.03678 0.03829 0.04888 0.04909 0.05036 0.05126 0.05528 0.05577 0.05583 0.05615 0.05631 0.06979 0.08215 0.08271 0.08613 0.08846 0.11153 0.12108 0.12213 0.12487 0.13148 0.14840 0.15999 0.16000 0.16000 0.16007 0.16029 0.16177 0.17100 0.20297 0.21574 0.21891 0.21930 0.22149 0.22883 0.25392 0.29297 0.29601 0.30229 0.30363 0.31743 0.33994 0.34015 0.34022 0.34030 0.34036 0.34054 0.34061 0.34208 0.34279 0.34280 0.34284 0.34294 0.34308 0.41520 RFO step: Lambda=-8.07794126D-07. 1 2 3 0.00356880 0.00000674 0.00000000 0.00000494 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 4.17332 4.17352 3.58600 3.58566 2.93394 2.09171 2.09536 2.93369 2.09174 2.09528 2.91943 2.09233 2.09551 2.91949 2.09229 2.09554 2.08856 2.08990 2.08936 2.08855 2.08991 2.08938 1.87448 1.88091 1.87890 1.87887 1.88099 2.06221 1.98802 1.88527 1.87983 1.92188 1.92755 1.85593 1.98813 1.88483 1.87998 1.92204 1.92746 1.85603 1.95027 1.91219 1.92206 1.90976 1.90583 1.86158 1.95037 1.91224 1.92204 1.90974 1.90579 1.86150 1.93840 1.94058 1.93450 1.88379 1.88286 1.88136 1.93844 1.94058 1.93453 1.88381 1.88283 1.88129 1.10455 -1.03640 -3.03442 3.12150 0.98054 -1.01747 -1.02802 3.11421 1.11620 3.11628 0.97537 -1.02262 1.09927 -1.04164 -3.03963 -1.03332 3.10896 1.11097 -3.11809 -0.99857 1.04376 -0.99732 1.12220 -3.11866 1.04719 -3.11648 -1.07415 -3.11760 -0.99801 1.04424 -0.99721 1.12239 -3.11855 1.04746 -3.11613 -1.07388 3.13880 -1.04635 1.04600 1.01789 3.11592 -1.07491 -1.01370 1.08434 -3.10649 3.13943 -1.04567 1.04662 1.01839 3.11647 -1.07443 -1.01306 1.08502 -3.10587 -0.00024 -0.00026 0.00008 0.00016 0.00004 0.00010 0.00008 0.00008 0.00009 0.00010 0.00004 0.00008 0.00005 0.00003 0.00008 0.00004 0.00004 0.00006 0.00006 0.00004 0.00006 0.00006 0.00009 -0.00009 -0.00005 -0.00004 -0.00009 0.00019 0.00008 -0.00006 -0.00002 -0.00001 -0.00001 0.00000 0.00008 -0.00003 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00006 0.00000 0.00000 0.00003 0.00004 0.00003 0.00007 0.00000 0.00000 0.00004 0.00001 0.00001 0.00004 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00108 -0.00113 0.00001 -0.00021 0.00013 0.00024 0.00013 0.00022 0.00029 0.00017 0.00014 0.00004 0.00013 0.00014 0.00001 0.00014 0.00012 0.00008 0.00011 0.00014 0.00007 0.00010 -0.00002 -0.00065 -0.00021 -0.00030 -0.00056 0.00161 0.00066 -0.00094 0.00073 -0.00003 -0.00024 -0.00024 0.00084 -0.00056 0.00073 -0.00021 -0.00038 -0.00049 -0.00004 -0.00052 0.00046 0.00020 0.00009 -0.00021 -0.00004 -0.00062 0.00052 0.00026 0.00012 -0.00024 0.00006 -0.00006 -0.00004 0.00009 0.00004 -0.00009 0.00004 -0.00007 -0.00004 0.00010 0.00006 -0.00008 0.00120 0.00148 0.00187 0.00070 0.00099 0.00137 0.00087 0.00115 0.00154 0.00073 0.00086 0.00135 0.00114 0.00126 0.00176 0.00084 0.00096 0.00146 -0.00001 -0.00014 -0.00043 -0.00079 -0.00092 -0.00120 -0.00125 -0.00138 -0.00166 -0.00034 -0.00047 -0.00082 -0.00064 -0.00077 -0.00112 -0.00161 -0.00174 -0.00209 -0.00088 -0.00077 -0.00095 -0.00034 -0.00023 -0.00041 -0.00026 -0.00015 -0.00033 -0.00104 -0.00093 -0.00111 -0.00040 -0.00030 -0.00047 -0.00032 -0.00022 -0.00039 -0.00028 -0.00031 0.00012 0.00037 -0.00007 0.00005 0.00003 -0.00002 0.00000 0.00007 -0.00009 0.00018 -0.00006 -0.00014 0.00021 -0.00008 -0.00006 0.00005 0.00003 -0.00008 0.00006 0.00004 0.00063 -0.00034 -0.00026 -0.00019 -0.00038 0.00058 0.00023 -0.00037 -0.00010 -0.00020 0.00048 -0.00007 0.00013 -0.00028 -0.00027 -0.00016 0.00056 -0.00002 -0.00006 0.00051 -0.00058 0.00005 0.00006 0.00002 -0.00014 0.00056 -0.00065 0.00012 0.00009 0.00003 0.00003 -0.00005 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00006 0.00002 0.00001 0.00001 0.00001 0.00093 0.00130 0.00162 0.00140 0.00177 0.00209 0.00115 0.00152 0.00184 0.00150 0.00182 0.00211 0.00109 0.00140 0.00170 0.00124 0.00156 0.00185 0.00131 0.00169 0.00167 0.00084 0.00122 0.00120 0.00092 0.00129 0.00128 0.00056 0.00100 0.00099 0.00017 0.00061 0.00060 0.00039 0.00083 0.00082 0.00021 0.00022 0.00016 -0.00044 -0.00043 -0.00048 -0.00052 -0.00051 -0.00057 0.00022 0.00019 0.00018 -0.00047 -0.00050 -0.00051 -0.00063 -0.00065 -0.00067 -0.00136 -0.00144 0.00013 0.00016 0.00005 0.00029 0.00016 0.00020 0.00029 0.00024 0.00005 0.00022 0.00007 0.00000 0.00022 0.00006 0.00007 0.00013 0.00014 0.00006 0.00013 0.00014 0.00061 -0.00099 -0.00047 -0.00048 -0.00093 0.00220 0.00089 -0.00131 0.00063 -0.00023 0.00024 -0.00032 0.00098 -0.00084 0.00047 -0.00037 0.00018 -0.00052 -0.00010 0.00000 -0.00012 0.00025 0.00016 -0.00019 -0.00018 -0.00006 -0.00013 0.00037 0.00021 -0.00021 0.00009 -0.00011 -0.00005 0.00011 0.00007 -0.00010 0.00005 -0.00012 -0.00002 0.00010 0.00007 -0.00008 0.00213 0.00279 0.00349 0.00210 0.00276 0.00347 0.00202 0.00268 0.00338 0.00223 0.00267 0.00346 0.00223 0.00267 0.00345 0.00208 0.00252 0.00331 0.00130 0.00154 0.00124 0.00005 0.00030 0.00000 -0.00034 -0.00009 -0.00039 0.00022 0.00053 0.00016 -0.00047 -0.00016 -0.00052 -0.00122 -0.00090 -0.00127 -0.00068 -0.00055 -0.00079 -0.00078 -0.00066 -0.00089 -0.00078 -0.00066 -0.00089 -0.00082 -0.00073 -0.00092 -0.00088 -0.00080 -0.00099 -0.00095 -0.00087 -0.00106 4.17196 4.17209 3.58613 3.58582 2.93400 2.09200 2.09552 2.93389 2.09203 2.09552 2.91948 2.09255 2.09558 2.91948 2.09251 2.09560 2.08862 2.09003 2.08950 2.08861 2.09003 2.08951 1.87509 1.87992 1.87843 1.87838 1.88006 2.06440 1.98891 1.88396 1.88046 1.92165 1.92779 1.85561 1.98911 1.88399 1.88045 1.92167 1.92763 1.85551 1.95017 1.91218 1.92194 1.91001 1.90599 1.86139 1.95019 1.91218 1.92191 1.91011 1.90600 1.86129 1.93850 1.94047 1.93445 1.88390 1.88292 1.88126 1.93849 1.94046 1.93451 1.88391 1.88290 1.88122 1.10668 -1.03361 -3.03092 3.12360 0.98330 -1.01401 -1.02600 3.11689 1.11958 3.11852 0.97804 -1.01916 1.10150 -1.03897 -3.03617 -1.03124 3.11148 1.11428 -3.11679 -0.99703 1.04500 -0.99727 1.12249 -3.11866 1.04685 -3.11657 -1.07454 -3.11739 -0.99748 1.04440 -0.99767 1.12223 -3.11907 1.04624 -3.11704 -1.07515 3.13812 -1.04690 1.04522 1.01711 3.11527 -1.07580 -1.01448 1.08368 -3.10739 3.13862 -1.04641 1.04569 1.01751 3.11567 -1.07541 -1.01401 1.08415 -3.10693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000054 0.009348 0.003570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213870e-06 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 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 3 3 4 5 6 10 11 7 12 13 8 14 15 9 16 17 18 19 20 21 22 23 2.2084 2.2085 1.8976 1.8974 1.5526 1.1069 1.1088 1.5524 1.1069 1.1088 1.5449 1.1072 1.1089 1.5449 1.1072 1.1089 1.1052 1.1059 1.1056 1.1052 1.1059 1.1057 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 1 1 1 2 2 4 3 3 3 6 6 10 3 3 3 7 7 12 4 4 4 8 8 14 5 5 5 9 9 16 6 6 6 18 18 19 7 7 7 21 21 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 2 4 5 4 5 5 6 10 11 10 11 11 7 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 107.3997 107.7681 107.6531 107.6511 107.7729 118.1557 113.905 108.0181 107.7061 110.1158 110.4406 106.3368 113.9117 107.993 107.7149 110.1248 110.4351 106.3424 111.742 109.5602 110.126 109.4212 109.1963 106.6607 111.748 109.5634 110.1246 109.42 109.1938 106.656 111.0623 111.1868 110.8385 107.9334 107.8798 107.7942 111.0645 111.1871 110.8405 107.9341 107.8784 107.7901 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 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 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 10 11 6 10 11 6 10 11 7 12 13 7 12 13 7 12 13 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 63.286 -59.3815 -173.8594 178.8485 56.181 -58.2969 -58.9012 178.4313 63.9534 178.5497 55.8847 -58.5917 62.9837 -59.6814 -174.1577 -59.2048 178.1302 63.6538 -178.6531 -57.214 59.803 -57.142 64.2971 -178.6859 59.9996 -178.5613 -61.5443 -178.6255 -57.1817 59.8306 -57.1357 64.3081 -178.6796 60.015 -178.5412 -61.5289 179.8401 -59.9514 59.9316 58.3206 178.5291 -61.5878 -58.0805 62.128 -177.9889 179.8762 -59.9127 59.9667 58.3495 178.5606 -61.56 -58.0438 62.1673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05569999999994 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1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74380 1.22407 0.97391 1.01165 1.06458 0.97275 1.79908 1.79615 1.79458 0.22743 0.22749 0.22760 0.87796 0.84240 0.82265 0.92698 0.88251 0.84561 0.74380 1.22407 0.97392 1.01164 1.06472 0.97239 1.79935 1.79618 1.79427 0.22740 0.22749 0.22764 0.88153 0.84279 0.81856 0.92965 0.88328 0.84233 0.74964 1.22041 0.89721 1.08209 0.87368 0.32083 1.97981 1.97452 1.97236 0.00670 0.00849 0.00914 0.51018 0.45594 0.43870 0.27329 0.20817 0.12267 1.17418 0.81429 0.70259 0.76181 0.91982 0.90876 0.89994 0.22020 0.16331 0.19208 1.17414 0.81428 0.70316 0.76277 0.92866 0.91283 0.90383 0.21634 0.16550 0.19091 1.17425 0.81429 0.72397 0.59460 0.89032 0.89004 0.89240 0.10785 0.10848 0.14059 1.17425 0.81429 0.72364 0.59599 0.89192 0.88881 0.89194 0.11132 0.10712 0.13917 1.17422 0.81432 0.72721 0.67274 0.89653 0.91034 0.91504 0.16940 0.19554 0.20555 1.17422 0.81432 0.72711 0.67324 0.89702 0.90987 0.91533 0.16984 0.19396 0.20614 0.50871 0.22933 0.50908 0.24728 0.50803 0.22560 0.50787 0.24285 0.51679 0.25653 0.51941 0.27414 0.51670 0.25561 0.51914 0.27161 0.51538 0.26035 0.51505 0.27522 0.51456 0.26939 0.51531 0.25927 0.51502 0.27504 0.51456 0.26955 0.1442 -3.5784 -0.0580 3.5818 -75.4053 -86.5049 -81.9595 -0.0369 -1.9546 -0.0280 5.8846 -5.2150 -0.6696 -0.0369 -1.9546 -0.0280 0.2855 -113.9859 -0.1547 0.1007 -30.1577 -0.1622 0.0068 -41.3046 0.0109 -7.0408 -1556.0811 -1390.2057 -531.6707 -1.2626 -24.0124 -0.8694 -0.0495 -27.2651 0.0619 -491.2224 -348.2150 -324.3125 -0.1973 -13.3891 -0.3278 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 171.05569999999994 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.559745 0.000000 2.208425 2.208534 0.000000 3.322032 3.319668 1.897631 0.000000 3.319479 3.322085 1.897449 3.255671 0.000000 3.741429 4.757546 2.898143 1.552577 3.751166 0.000000 4.757211 3.737787 2.897985 3.754066 1.552440 4.333542 0.000000 5.107179 5.871567 4.291930 2.564018 5.201309 1.544896 5.543274 0.000000 5.871230 5.104465 4.291814 5.203560 2.564020 5.541930 1.544925 6.725334 0.000000 3.430310 3.396685 2.474997 1.106883 4.154228 2.194937 4.725953 2.792618 6.217704 0.000000 4.291530 3.412438 2.471912 1.108816 3.487226 2.200546 3.503714 2.821051 4.961004 1.773447 0.000000 3.393311 3.432878 2.474490 4.153958 1.106901 4.722290 2.194946 6.214769 2.792728 4.924515 4.449423 0.000000 3.415244 4.291900 2.471845 3.484944 1.108775 3.497972 2.200325 4.955429 2.821084 4.446915 3.853593 1.773494 0.000000 3.181549 5.044390 3.063668 2.188029 3.991714 1.107214 4.899572 2.179487 6.043741 2.556629 3.110273 4.808499 3.602956 0.000000 4.131082 5.081475 3.095710 2.196573 3.335750 1.108896 3.767330 2.177826 4.774161 3.112307 2.553712 4.366065 2.885674 1.777525 0.000000 5.042082 3.176709 3.063331 3.996123 2.187936 4.901218 1.107194 6.047307 2.179482 4.814350 3.610290 2.556760 3.110095 5.508231 4.523313 0.000000 5.083223 4.125768 3.095832 3.339292 2.196446 3.768893 1.108911 4.776958 2.177830 4.370226 2.891560 3.112303 2.553371 4.523684 3.141284 1.777466 0.000000 5.681092 6.845965 5.094598 3.529102 5.798305 2.198968 6.179071 1.105216 7.205181 3.811856 3.835805 6.803174 5.358250 2.521944 2.517772 6.813601 5.397802 0.000000 5.821238 5.979658 4.622048 2.828905 5.396703 2.201079 5.425847 1.105927 6.584860 3.146262 2.634255 6.466141 5.259906 3.107303 2.546124 5.853710 4.518980 1.788097 0.000000 5.184919 5.950650 4.600169 2.823304 5.825155 2.196454 6.268371 1.105643 7.558950 2.598172 3.182144 6.772269 5.683590 2.539818 3.103285 6.648652 5.573564 1.787258 1.786860 0.000000 6.845615 5.677118 5.094492 5.801493 3.529079 6.178838 2.199019 7.206724 1.105214 6.807427 5.364812 3.812123 3.835631 6.811201 5.395761 2.522157 2.517566 7.698495 6.904355 8.063422 0.000000 5.980720 5.818987 4.621919 5.397696 2.828658 5.423054 2.201112 6.582898 1.105931 6.467347 5.264141 3.145874 2.634037 5.848604 4.515169 3.107307 2.546384 6.900759 6.511945 7.500001 1.788106 0.000000 5.948944 5.183807 4.600127 5.827256 2.823672 6.266576 2.196512 7.558475 1.105651 6.775088 5.689157 2.598695 3.182772 6.644341 5.570440 2.539669 3.103314 8.061202 7.501685 8.332421 1.787247 1.786823 0.000000 0.7705149 0.6353782 0.4869114 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= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 20328 LenC2= 4081 LenP2D= 12607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.65D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1445.72882865469 -1445.20508448017 0.523744174520 -1446.02868093845 -0.823596458279 -1446.05179250674 -0.023111568296 -1446.05523649058 -0.003443983838 -1446.05530358895 -0.000067098366 -1446.05531318586 -0.000009596914 -1446.05509005083 0.000223135031 -1446.05509062831 -0.000000577475 -1446.05509067123 -0.000000042927 -1446.05509074543 -0.000000074198 -1446.05509074656 -0.000000001134 -1446.05509074663 -0.000000000067 -1446.05509074663 0.000000000005 -1446.05509075 14 1.442002132131e+03 -4.913575984011e+03 1.280617818522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.67520900e-02 -1.40784436e+00 -2.28191065e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 17 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019795868 0.032493196 -0.043412757 0.020358637 0.032159097 0.043220110 -0.012297957 -0.048325316 0.005122328 -0.003346223 0.002019796 0.001862836 0.015024751 -0.004843192 -0.007726379 0.001714584 0.000870336 -0.002724327 -0.001006605 -0.000107490 0.003731274 -0.003255847 -0.003527109 -0.000964354 0.003299403 -0.003488893 0.000796082 -0.004547468 0.004491553 0.004025554 0.003151207 -0.003097685 0.006963011 0.004841456 0.004494819 -0.004060049 -0.003775309 -0.002661495 -0.006625107 -0.000865059 0.004387772 -0.005629694 0.005577411 -0.004078140 -0.003969537 0.000698295 0.004354526 0.005549898 -0.005619788 -0.003556380 0.003833450 -0.004434370 -0.005104679 -0.003518188 0.001527410 -0.004117845 0.005940432 -0.005310289 0.003475504 0.003304151 0.004295029 -0.005087457 0.003516531 -0.001608203 -0.004119243 -0.005937572 0.005374804 0.003368326 -0.003297693 0.048325316 0.012256010 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1446.07616997509 -1446.07625541101 -0.000085435920 -1446.07625201635 0.000003394660 -1446.07625735914 -0.000005342795 -1446.07613635236 0.000121006784 -1446.07613663263 -0.000000280271 -1446.07613663039 0.000000002235 -1446.07613664153 -0.000000011139 -1446.07613664187 -0.000000000337 -1446.07613664192 -0.000000000047 -1446.07613664194 -0.000000000028 -1446.07613664 11 1.441093118179e+03 -4.857314716501e+03 1.253085008539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -100.688482 -100.688479 -65.526751 -9.915402 -9.915363 -9.911513 -9.911509 -9.894895 -9.894877 -9.167802 -9.167791 -6.990705 -6.990699 -6.981335 -6.981329 -6.980944 -6.980939 -5.145040 -3.558680 -3.556178 -3.551577 -0.754961 -0.731035 -0.723248 -0.721153 -0.636795 -0.625452 -0.545272 -0.544606 -0.463911 -0.432444 -0.426511 -0.393189 -0.379906 -0.376077 -0.374016 -0.353589 -0.351805 -0.337438 -0.314971 -0.312952 -0.310034 -0.304017 -0.299822 -0.298701 -0.275660 -0.271054 -0.265478 -0.256758 -0.047376 -0.017955 0.024878 0.057528 0.082366 0.085644 0.091628 0.111887 0.125438 0.126351 0.131559 0.144814 0.145783 0.160747 0.162722 0.169999 0.170593 0.189935 0.190494 0.193578 0.199695 0.209540 0.243737 0.261476 0.263326 0.270747 0.275689 0.283705 0.288327 0.298710 0.315543 0.345345 0.349115 0.361765 0.385703 0.396404 0.414505 0.440272 0.445286 0.472364 0.487525 0.522952 0.559324 0.566388 0.630336 0.693374 0.708569 0.737558 0.744445 0.754217 0.819721 0.843126 0.854413 0.896402 0.915782 0.935320 0.949722 0.954300 1.029461 1.030730 1.054670 1.057676 1.082480 1.084314 1.095992 1.106578 1.130949 1.161157 1.199233 1.207499 1.325934 1.337873 4.795620 4.797021 4.947111 5.526602 5.895351 5.905528 5.913925 5.923152 5.933200 5.954711 8.681708 8.722908 22.499464 22.524007 22.601576 22.612206 22.634505 22.644575 142.859069 217.552752 217.603236 137.016961 137.016963 92.155237 15.959391 15.959388 15.956493 15.956532 15.957542 15.957546 21.397491 21.397446 20.481542 20.481563 20.495385 20.495391 20.495791 20.495852 13.061285 12.097107 12.100028 12.101827 2.598653 3.140184 1.635121 1.390977 1.476885 1.390986 1.360647 1.275642 1.749070 0.867956 0.901729 1.049345 1.143169 1.281173 1.276867 1.073979 1.155627 1.892412 1.139839 1.407482 1.454674 1.088198 1.514459 1.319589 2.193080 2.313340 2.397836 2.020880 2.801454 2.049854 1.345892 1.305529 1.047003 1.151455 1.055424 1.113368 1.117791 1.118975 1.019454 1.036154 1.209248 1.127843 1.089515 1.257295 0.903729 1.346543 1.159384 1.026383 1.201186 1.395220 1.291828 1.439891 1.317518 1.331348 1.284177 1.423709 1.375797 1.449752 1.684443 2.105014 1.333462 1.712762 1.873660 2.127151 2.631144 2.429409 2.459520 2.353002 2.393113 2.325484 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-0.14623 -0.67646 -0.03354 0.59332 -0.44004 -1.12377 0.19471 -0.35855 1.19352 -1.10292 -0.29878 0.17440 -0.01275 0.30782 -0.22059 -0.02847 0.39963 -0.02807 0.13832 -0.03167 0.33555 -0.40711 0.32400 -0.17101 0.00185 -0.24592 0.00829 -0.16037 0.37183 -0.19517 0.08805 0.63700 -0.47585 -0.13213 -0.11287 -0.05296 0.02445 0.18436 -0.01810 -0.47590 0.40557 -0.61976 0.34615 0.71761 0.90965 0.14734 0.53405 -1.12139 -0.86662 -0.00042 -0.78531 -0.90058 0.25603 -0.99110 -0.73525 0.45602 0.03150 -0.22921 -0.02295 -0.26966 -0.09325 0.00413 -0.00036 -0.01422 -0.08222 0.00350 -0.03027 0.00779 -0.01523 -0.00161 -0.01356 0.01096 -0.03150 0.07113 -0.05070 0.08820 -0.07595 0.05401 0.05756 -0.01560 0.00186 -0.00669 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 0.74383 1.22404 0.97412 1.01227 1.06906 0.96482 1.79898 1.79583 1.79300 0.22808 0.22830 0.22852 0.86891 0.82857 0.79210 0.95654 0.91529 0.86872 0.74383 1.22404 0.97412 1.01227 1.06906 0.96481 1.79893 1.79589 1.79298 0.22808 0.22830 0.22852 0.86832 0.82932 0.79190 0.95591 0.91620 0.86853 0.74971 1.22031 0.89906 1.08161 0.86448 0.42931 1.97795 1.97065 1.96942 0.00813 0.01129 0.01147 0.48193 0.39403 0.38634 0.24621 0.21333 0.18164 1.17424 0.81430 0.70375 0.78218 0.90175 0.89923 0.89523 0.22040 0.17996 0.19067 1.17424 0.81430 0.70375 0.78221 0.90208 0.89902 0.89525 0.22119 0.17933 0.19057 1.17431 0.81432 0.72275 0.61369 0.87658 0.88452 0.88589 0.09648 0.11098 0.14238 1.17431 0.81432 0.72275 0.61365 0.87707 0.88414 0.88582 0.09741 0.11010 0.14224 1.17426 0.81435 0.72553 0.68699 0.88165 0.90769 0.91009 0.16125 0.20409 0.20755 1.17426 0.81435 0.72553 0.68698 0.88206 0.90730 0.91006 0.16187 0.20354 0.20752 0.50336 0.22716 0.50332 0.24754 0.50336 0.22712 0.50333 0.24760 0.51172 0.26190 0.51390 0.28392 0.51171 0.26185 0.51389 0.28395 0.51053 0.26588 0.51039 0.27985 0.50998 0.27398 0.51053 0.26587 0.51039 0.27988 0.50998 0.27398 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 Cl Cl Si C C C C C C H H H H H H H H H H H H H H -0.290976 -0.291005 0.903128 -0.761717 -0.761941 -0.321897 -0.321800 -0.673457 -0.673478 0.269481 0.249146 0.269529 0.249076 0.226381 0.202180 0.226447 0.202163 0.223588 0.209757 0.216037 0.223596 0.209726 0.216035 0.00000 -7.34461443e-03 -1.72104842e+00 -1.01466975e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0187 -4.3745 -0.0026 4.3745 -74.5591 -87.9052 -83.1771 -0.0498 -2.9847 0.0088 7.3213 -6.0247 -1.2966 -0.0498 -2.9847 0.0088 -0.4234 -114.6473 -0.1176 -0.2140 -32.0829 -0.0973 -0.1897 -43.0111 0.0294 -8.0727 -1723.6157 -1374.2116 -604.6175 0.5118 -31.5167 0.4877 0.1506 -35.4082 -0.0203 -512.5121 -390.6289 -336.6437 -0.0790 -18.8592 0.1604 0 -1446.0761366 3.878E-9 8.693E-5 5.4432293,-4.4792288,-0.9640005,-0.0370348,-2.2190186,0.0065697 C01 [X(C6H14Cl2Si1)] -0.0073446 -1.7210484 -0.0010147 @ 0.000042995 -0.000196530 0.000150812 -0.000048241 -0.000195419 -0.000175116 -0.000073715 0.000471598 0.000035200 0.000020362 -0.000087475 -0.000096426 0.000037599 -0.000055135 0.000081616 -0.000065174 -0.000039718 0.000090900 0.000099756 -0.000098427 -0.000057820 0.000006101 -0.000013824 -0.000040368 -0.000018433 -0.000004529 0.000030768 -0.000051130 0.000084626 0.000020267 0.000003418 0.000010727 0.000102557 0.000075386 0.000055367 -0.000022015 -0.000014189 0.000014531 -0.000130523 0.000011745 0.000038725 -0.000077991 0.000042311 -0.000016356 -0.000022590 -0.000018516 0.000045750 0.000076975 -0.000045776 -0.000006691 0.000025251 -0.000024323 -0.000019877 -0.000020869 0.000019848 -0.000020737 0.000059829 -0.000036194 0.000040212 0.000040227 0.000021444 -0.000019024 0.000024149 -0.000022530 -0.000024660 -0.000055409 0.000037257 0.000036869 -0.000039424 171.05569999999994 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000075301 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14Cl2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 171.05569999999994 0 1 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27344.inp" -scrdir="/scratch/" chk=000075301-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 000075301 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 35 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 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 3 3 0 0 0 0 0 0 0 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 (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| 0.000661 0.000114 0.075456 0.036118 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.588640e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.0604344097 142 308 142 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 171.05569999999994 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.559745 0.000000 2.208424 2.208534 0.000000 3.322033 3.319669 1.897631 0.000000 3.319479 3.322085 1.897449 3.255670 0.000000 3.741428 4.757547 2.898143 1.552577 3.751166 0.000000 4.757211 3.737786 2.897985 3.754066 1.552440 4.333542 0.000000 5.107179 5.871567 4.291929 2.564018 5.201308 1.544896 5.543274 0.000000 5.871231 5.104465 4.291814 5.203560 2.564020 5.541930 1.544926 6.725333 0.000000 3.430310 3.396685 2.474996 1.106883 4.154227 2.194937 4.725953 2.792618 6.217703 0.000000 4.291530 3.412438 2.471912 1.108816 3.487226 2.200547 3.503714 2.821051 4.961004 1.773447 0.000000 3.393311 3.432878 2.474490 4.153959 1.106901 4.722290 2.194946 6.214768 2.792729 4.924515 4.449424 0.000000 3.415245 4.291901 2.471845 3.484944 1.108775 3.497972 2.200325 4.955429 2.821084 4.446915 3.853593 1.773494 0.000000 3.181549 5.044391 3.063669 2.188029 3.991713 1.107213 4.899572 2.179487 6.043741 2.556629 3.110274 4.808499 3.602956 0.000000 4.131082 5.081476 3.095711 2.196573 3.335750 1.108896 3.767331 2.177825 4.774161 3.112307 2.553712 4.366065 2.885675 1.777524 0.000000 5.042082 3.176709 3.063331 3.996123 2.187937 4.901218 1.107193 6.047306 2.179482 4.814349 3.610290 2.556760 3.110096 5.508231 4.523314 0.000000 5.083222 4.125768 3.095832 3.339291 2.196446 3.768893 1.108911 4.776958 2.177830 4.370225 2.891560 3.112303 2.553371 4.523684 3.141285 1.777465 0.000000 5.681092 6.845965 5.094599 3.529102 5.798305 2.198968 6.179071 1.105216 7.205181 3.811856 3.835806 6.803175 5.358251 2.521944 2.517771 6.813601 5.397802 0.000000 5.821238 5.979658 4.622048 2.828905 5.396703 2.201080 5.425847 1.105927 6.584860 3.146262 2.634255 6.466141 5.259906 3.107303 2.546124 5.853710 4.518980 1.788097 0.000000 5.184919 5.950650 4.600170 2.823304 5.825155 2.196455 6.268371 1.105644 7.558950 2.598172 3.182144 6.772269 5.683591 2.539818 3.103286 6.648653 5.573564 1.787259 1.786861 0.000000 6.845615 5.677118 5.094492 5.801493 3.529079 6.178838 2.199020 7.206723 1.105213 6.807426 5.364811 3.812123 3.835631 6.811201 5.395761 2.522157 2.517566 7.698495 6.904355 8.063422 0.000000 5.980721 5.818988 4.621919 5.397697 2.828659 5.423054 2.201113 6.582898 1.105932 6.467347 5.264141 3.145874 2.634037 5.848604 4.515170 3.107308 2.546385 6.900760 6.511946 7.500002 1.788106 0.000000 5.948944 5.183807 4.600127 5.827256 2.823672 6.266576 2.196512 7.558475 1.105651 6.775087 5.689157 2.598695 3.182772 6.644341 5.570441 2.539669 3.103314 8.061202 7.501685 8.332422 1.787247 1.786823 0.000000 C6H14Cl2Si 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 0 171.05569999999994 AuxInfo=1/0/N:8,9,6,7,4,5,1,2,3/E:(1,2)(3,4)(5,6)(7,8)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.7705148 0.6353783 0.4869114 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= 4465 NPrTT= 20328 LenC2= 4081 LenP2D= 12607. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.65D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1445.76972607444 -1445.82254110782 -0.052815033377 -1446.06817159916 -0.245630491338 -1446.07075702648 -0.002585427327 -1446.07605819960 -0.005301173115 -1446.07608804442 -0.000029844818 -1446.07610319030 -0.000015145887 -1446.07613536243 -0.000032172124 -1446.07613565741 -0.000000294986 -1446.07613565749 -0.000000000077 -1446.07613567904 -0.000000021546 -1446.07613567972 -0.000000000686 -1446.07613567974 -0.000000000023 -1446.07613567977 -0.000000000022 -1446.07613568 14 1.441093250483e+03 -4.857314987499e+03 1.253085166927e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015673. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.33D-15 1.39D-09 XBig12= 1.13D+02 3.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.33D-15 1.39D-09 XBig12= 1.13D+01 7.90D-01. 69 vectors produced by pass 2 Test12= 6.33D-15 1.39D-09 XBig12= 7.65D-02 6.84D-02. 69 vectors produced by pass 3 Test12= 6.33D-15 1.39D-09 XBig12= 3.67D-05 1.15D-03. 33 vectors produced by pass 4 Test12= 6.33D-15 1.39D-09 XBig12= 2.10D-09 6.77D-06. 3 vectors produced by pass 5 Test12= 6.33D-15 1.39D-09 XBig12= 8.90D-14 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.559 0.000 107.967 -5.982 0.008 99.509 161.029 0.006 169.121 -22.038 0.028 176.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.500S 2017-06-10T11:31:50.000+02:00 -100.68848 -100.68847 -65.52674 -9.91540 -9.91536 -9.91152 -9.91151 -9.89489 -9.89487 -9.16780 -9.16779 -6.99070 -6.99070 -6.98133 -6.98132 -6.98094 -6.98093 -5.14503 -3.55867 -3.55617 -3.55157 -0.75496 -0.73103 -0.72325 -0.72115 -0.63680 -0.62545 -0.54527 -0.54460 -0.46392 -0.43245 -0.42651 -0.39319 -0.37990 -0.37607 -0.37402 -0.35359 -0.35180 -0.33744 -0.31497 -0.31295 -0.31003 -0.30402 -0.29982 -0.29870 -0.27566 -0.27105 -0.26547 -0.25676 -0.04738 -0.01796 0.02485 0.05754 0.08236 0.08565 0.09163 0.11189 0.12544 0.12635 0.13156 0.14481 0.14579 0.16075 0.16273 0.17001 0.17059 0.18994 0.19050 0.19359 0.19970 0.20954 0.24374 0.26148 0.26333 0.27075 0.27570 0.28371 0.28833 0.29871 0.31557 0.34537 0.34912 0.36180 0.38570 0.39641 0.41450 0.44028 0.44529 0.47237 0.48754 0.52297 0.55935 0.56639 0.63035 0.69340 0.70859 0.73757 0.74449 0.75422 0.81974 0.84312 0.85441 0.89642 0.91578 0.93532 0.94973 0.95430 1.02947 1.03073 1.05466 1.05767 1.08248 1.08431 1.09599 1.10658 1.13095 1.16116 1.19924 1.20750 1.32593 1.33787 4.79563 4.79704 4.94710 5.52661 5.89535 5.90553 5.91392 5.92316 5.93320 5.95471 8.68171 8.72291 22.49947 22.52401 22.60158 22.61221 22.63451 22.64458 142.85908 217.55276 217.60324 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 Cl Cl Si C C C C C C H H H H H H H H H H H H H H -0.291019 -0.291053 0.903174 -0.761744 -0.761978 -0.321890 -0.321801 -0.673374 -0.673386 0.269493 0.249155 0.269544 0.249088 0.226371 0.202183 0.226440 0.202168 0.223571 0.209740 0.216017 0.223579 0.209707 0.216014 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl Cl Si C C C C C C -0.291019 -0.291053 0.903174 -0.243096 -0.243345 0.106664 0.106807 -0.024046 -0.024086 0.00000 1.90188926e-03 1.72094108e+00 -7.18928709e-04 1.13558744e+02 -4.18084908e-04 1.07966977e+02 -5.98169118e+00 8.04274544e-03 9.95090662e+01 -14.5077 -9.8782 -8.8567 -0.0012 0.0017 0.0032 27.7454 54.1771 57.8287 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3874 54.1311 57.3439 60.5376 69.3914 92.7488 136.9995 177.3623 177.7748 228.5810 229.7036 255.2822 263.5087 282.7135 357.0649 450.7012 486.2628 677.6285 705.0699 723.2736 780.1915 814.3294 830.6335 895.9058 902.4426 1016.3384 1027.4828 1047.0443 1047.1500 1077.7272 1078.6109 1213.7489 1214.3902 1226.0201 1235.9345 1293.6108 1296.4075 1332.1041 1335.8312 1387.7462 1387.9327 1420.2449 1422.9309 1472.6170 1473.5459 1474.8451 1475.5089 1483.5414 1484.3509 2974.8566 2975.5195 2977.3353 2977.5362 2986.7301 2988.2545 3026.5665 3026.6713 3056.1773 3057.0575 3077.2520 3077.3490 3079.2759 3079.8574 2.9916 1.7025 1.6855 3.4513 6.5232 3.9505 10.5983 2.9320 3.8072 1.1042 1.0996 3.3123 3.8898 4.7953 3.5086 7.4814 10.9144 3.2238 1.2156 1.1860 3.2310 1.3327 1.2882 2.0933 2.2628 1.1577 1.2652 2.3899 2.7154 2.0721 2.0790 1.4075 1.4087 1.3512 1.3286 1.0898 1.0844 1.3889 1.3875 1.2057 1.2056 1.0774 1.0768 1.0472 1.0435 1.0460 1.0456 1.0781 1.0828 1.0582 1.0580 1.0380 1.0383 1.0613 1.0611 1.0983 1.0984 1.0997 1.1003 1.1003 1.1001 1.1005 1.1006 0.0011 0.0029 0.0033 0.0075 0.0185 0.0200 0.1172 0.0543 0.0709 0.0340 0.0342 0.1272 0.1591 0.2258 0.2636 0.8954 1.5205 0.8722 0.3561 0.3655 1.1588 0.5207 0.5237 0.9899 1.0858 0.7046 0.7869 1.5437 1.7543 1.4180 1.4251 1.2217 1.2240 1.1967 1.1957 1.0745 1.0738 1.4521 1.4587 1.3681 1.3683 1.2804 1.2845 1.3380 1.3349 1.3406 1.3412 1.3980 1.4056 5.5178 5.5192 5.4213 5.4238 5.5779 5.5827 5.9274 5.9282 6.0518 6.0588 6.1386 6.1382 6.1478 6.1510 0.0979 0.0134 0.4499 1.3428 0.0009 2.4151 3.2983 2.2543 8.1451 0.0425 0.0413 0.0324 0.7211 0.9233 15.1796 56.3507 100.5883 6.0100 35.5115 38.9798 39.1510 8.9614 6.9956 0.5193 7.2975 15.8208 10.6521 8.0682 2.8514 49.5308 44.7222 0.3009 1.1765 8.6913 10.8928 0.2296 0.3504 0.3445 0.7720 14.9610 3.0020 22.3318 0.0171 1.4480 15.6153 16.2699 2.0589 24.1482 1.3805 47.8284 1.5422 30.3475 24.4404 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