Gaussian 09 GINC-KIMIK2076 CBGUSER 000086665 EM64L-G09RevD.01 17-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:9,6,7,8,4,5,2,1,3/E:(2,3)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s5;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26961.inp" -scrdir="/scratch/" chk=000086665.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 000086665 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 3 8 4 6 7 5 10 11 8 9 12 13 14 15 16 17 18 19 20 21 22 23 2.052 1.7806 1.8769 1.8526 1.8525 1.5457 1.0965 1.0973 1.5402 1.5349 1.0987 1.0951 1.0929 1.0942 1.0945 1.0942 1.0943 1.0949 1.0948 1.0961 1.0918 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 3 5 5 10 4 4 4 8 8 9 3 3 3 13 13 14 3 3 3 16 16 17 2 2 2 5 5 19 5 5 5 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 4 6 7 6 7 7 5 10 11 10 11 11 8 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 107.4279 108.3909 108.3821 110.4758 110.4698 111.5573 117.1407 107.518 107.0916 109.7868 108.4726 106.2924 111.5259 112.1252 108.5438 111.0485 106.0292 107.2544 110.5629 112.1356 111.5477 106.5554 107.3625 108.4336 111.2124 111.1191 111.1707 107.7318 107.8029 107.6344 113.6767 107.0907 107.3564 110.3686 110.5339 107.5574 110.6366 111.3258 112.202 105.7287 107.7223 108.9551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 6 6 6 3 3 3 10 10 10 11 11 11 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 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 3 3 3 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 10 11 5 10 11 5 10 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 9 12 8 9 12 8 9 12 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 -177.1885 58.7062 -55.1743 64.7645 -59.3409 -173.2214 -59.1553 176.7394 62.8589 40.3772 159.1375 -79.0162 157.8327 -83.4069 38.4394 -78.8762 39.8842 161.7305 61.0434 -178.9478 -59.0901 -56.4036 63.6052 -176.5371 -179.6981 -59.6893 60.1685 170.9953 -63.7549 54.5465 -66.0554 59.1944 177.4958 49.6995 174.9493 -66.7493 65.258 -174.4042 -55.5439 -60.588 59.7498 178.6101 -176.771 -56.4332 62.4271 -163.6079 79.1347 -43.2747 -38.0962 -155.3536 82.2371 77.3294 -39.928 -162.3374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4142 LenP2D= 13092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.89D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00183 0.00322 0.00424 0.00613 0.01386 0.02477 0.03209 0.03579 0.04795 0.04858 0.05058 0.05219 0.05536 0.05554 0.05709 0.06002 0.06204 0.06243 0.06308 0.07776 0.08091 0.09019 0.12833 0.13855 0.15174 0.15986 0.15998 0.16008 0.16014 0.16023 0.16068 0.16080 0.16215 0.16522 0.17802 0.17922 0.18381 0.19358 0.20181 0.21186 0.22439 0.22492 0.23334 0.25172 0.28006 0.28723 0.30096 0.31594 0.33846 0.34026 0.34146 0.34172 0.34246 0.34278 0.34289 0.34306 0.34328 0.34339 0.34437 0.34519 0.34882 0.36603 RFO step: Lambda=-2.24085913D-07. 1 2 3 0.00266761 0.00000353 0.00000000 0.00000308 0.00000090 0.00000090 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 4.22591 3.59124 3.62013 3.59021 3.59373 2.93774 2.09339 2.09448 2.90541 2.92332 2.10606 2.08664 2.08946 2.08630 2.08648 2.09098 2.08641 2.08161 2.08085 2.08908 2.08900 2.08681 1.82577 1.82872 1.84253 2.00155 1.97128 1.97325 2.02314 1.89687 1.86414 1.90873 1.90971 1.85357 1.94403 1.97619 1.88735 1.94859 1.81429 1.88404 1.92856 1.94246 1.92771 1.89139 1.88360 1.88845 1.93626 1.93869 1.92650 1.89177 1.88257 1.88626 1.95506 1.82292 1.82429 1.95842 1.96072 1.93333 1.93864 1.94286 1.93010 1.87580 1.88353 1.89068 -2.73896 1.38694 -0.60612 1.55112 -0.60617 -2.59923 -0.74401 -2.90130 1.38883 1.03432 3.13659 -1.04860 3.02570 -1.15521 0.94279 -0.96330 1.13897 -3.04622 1.03892 -3.13884 -1.04687 -0.94588 1.15954 -3.03167 3.02822 -1.14955 0.94243 3.03931 -1.03064 1.05620 -1.09278 1.12045 -3.07590 0.93079 -3.13916 -1.05232 1.14227 -3.09691 -0.90500 -1.08595 0.95805 -3.13322 -3.11257 -1.06856 1.12335 -3.08587 1.10769 -0.99499 -0.87505 -2.96467 1.21584 1.10858 -0.98104 -3.08372 0.00007 -0.00016 0.00002 0.00004 0.00004 -0.00004 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00005 0.00003 -0.00011 0.00002 0.00004 0.00004 0.00003 -0.00002 0.00003 -0.00007 0.00002 0.00005 -0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00002 -0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00005 -0.00058 0.00025 0.00004 0.00017 0.00000 0.00006 -0.00001 0.00006 -0.00003 0.00003 0.00005 -0.00003 0.00003 0.00005 0.00003 0.00004 0.00003 0.00004 0.00002 0.00004 0.00000 0.00030 -0.00041 0.00001 -0.00017 0.00005 0.00019 -0.00029 -0.00021 0.00026 -0.00010 0.00027 0.00011 0.00009 -0.00045 0.00027 0.00009 0.00012 -0.00008 -0.00014 0.00032 -0.00032 0.00023 -0.00015 0.00006 -0.00009 0.00019 -0.00004 0.00001 -0.00008 0.00001 0.00006 0.00031 0.00031 -0.00024 -0.00022 -0.00016 0.00003 -0.00018 0.00005 0.00013 -0.00002 -0.00002 0.00175 0.00226 0.00210 0.00214 0.00266 0.00249 0.00196 0.00247 0.00231 0.00207 0.00248 0.00255 0.00209 0.00250 0.00257 0.00220 0.00261 0.00268 0.00015 0.00023 0.00033 -0.00024 -0.00016 -0.00006 -0.00023 -0.00015 -0.00005 0.00195 0.00179 0.00159 0.00137 0.00122 0.00102 0.00160 0.00144 0.00125 -0.00062 -0.00034 -0.00091 -0.00017 0.00011 -0.00046 -0.00019 0.00009 -0.00049 0.00046 0.00039 0.00049 0.00030 0.00023 0.00033 0.00045 0.00039 0.00049 0.00027 -0.00036 -0.00003 0.00014 0.00004 -0.00009 -0.00003 -0.00001 0.00005 0.00015 -0.00006 -0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00010 -0.00028 -0.00003 0.00009 -0.00003 0.00012 -0.00020 -0.00002 0.00006 0.00004 0.00011 0.00002 0.00010 0.00008 -0.00024 0.00016 -0.00018 0.00003 -0.00011 0.00016 -0.00016 0.00009 -0.00002 0.00004 -0.00007 0.00001 -0.00006 0.00005 0.00004 0.00003 0.00006 0.00006 0.00003 -0.00005 -0.00005 -0.00002 0.00014 -0.00009 0.00007 -0.00002 -0.00004 -0.00007 -0.00059 -0.00048 -0.00053 -0.00035 -0.00025 -0.00029 -0.00058 -0.00048 -0.00052 0.00040 0.00054 0.00059 0.00038 0.00053 0.00058 0.00054 0.00069 0.00073 0.00039 0.00042 0.00043 0.00031 0.00033 0.00034 0.00010 0.00012 0.00013 0.00002 0.00039 0.00032 -0.00012 0.00025 0.00018 0.00000 0.00037 0.00030 0.00076 0.00083 0.00072 0.00043 0.00051 0.00040 0.00042 0.00050 0.00039 -0.00101 -0.00102 -0.00092 -0.00067 -0.00068 -0.00058 -0.00079 -0.00080 -0.00070 0.00022 -0.00093 0.00023 0.00018 0.00021 -0.00010 0.00003 -0.00002 0.00011 0.00012 -0.00004 0.00001 -0.00008 0.00003 0.00003 0.00004 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00039 -0.00069 -0.00002 -0.00008 0.00002 0.00031 -0.00049 -0.00022 0.00032 -0.00006 0.00038 0.00013 0.00020 -0.00036 0.00003 0.00025 -0.00006 -0.00005 -0.00025 0.00049 -0.00048 0.00031 -0.00017 0.00009 -0.00015 0.00020 -0.00010 0.00006 -0.00004 0.00004 0.00012 0.00037 0.00034 -0.00029 -0.00027 -0.00018 0.00017 -0.00027 0.00012 0.00011 -0.00006 -0.00008 0.00116 0.00178 0.00157 0.00179 0.00241 0.00220 0.00138 0.00200 0.00179 0.00247 0.00302 0.00314 0.00247 0.00303 0.00315 0.00274 0.00330 0.00341 0.00054 0.00065 0.00076 0.00007 0.00018 0.00029 -0.00014 -0.00003 0.00008 0.00196 0.00218 0.00191 0.00125 0.00147 0.00120 0.00160 0.00181 0.00155 0.00014 0.00049 -0.00019 0.00026 0.00062 -0.00007 0.00023 0.00059 -0.00010 -0.00055 -0.00063 -0.00043 -0.00037 -0.00045 -0.00025 -0.00034 -0.00041 -0.00021 4.22613 3.59031 3.62036 3.59039 3.59394 2.93764 2.09342 2.09445 2.90553 2.92344 2.10602 2.08665 2.08939 2.08634 2.08651 2.09102 2.08643 2.08165 2.08087 2.08909 2.08901 2.08682 1.82616 1.82803 1.84251 2.00147 1.97130 1.97356 2.02264 1.89665 1.86446 1.90867 1.91009 1.85371 1.94423 1.97582 1.88738 1.94885 1.81423 1.88400 1.92832 1.94295 1.92724 1.89170 1.88343 1.88854 1.93611 1.93889 1.92640 1.89183 1.88253 1.88630 1.95518 1.82330 1.82462 1.95813 1.96045 1.93315 1.93881 1.94259 1.93022 1.87591 1.88347 1.89059 -2.73780 1.38872 -0.60455 1.55291 -0.60376 -2.59703 -0.74263 -2.89930 1.39062 1.03679 3.13961 -1.04545 3.02818 -1.15218 0.94593 -0.96056 1.14226 -3.04280 1.03947 -3.13820 -1.04611 -0.94581 1.15971 -3.03139 3.02808 -1.14958 0.94251 3.04128 -1.02847 1.05811 -1.09153 1.12191 -3.07469 0.93239 -3.13735 -1.05077 1.14241 -3.09642 -0.90519 -1.08569 0.95867 -3.13328 -3.11233 -1.06797 1.12325 -3.08643 1.10706 -0.99541 -0.87542 -2.96512 1.21559 1.10824 -0.98146 -3.08393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000028 0.008942 0.002668 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.568553e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 3 8 4 6 7 5 10 11 8 9 12 13 14 15 16 17 18 19 20 21 22 23 2.2363 1.9004 1.9157 1.8999 1.9017 1.5546 1.1078 1.1084 1.5375 1.547 1.1145 1.1042 1.1057 1.104 1.1041 1.1065 1.1041 1.1015 1.1011 1.1055 1.1055 1.1043 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 6 3 3 3 5 5 10 4 4 4 8 8 9 3 3 3 13 13 14 3 3 3 16 16 17 2 2 2 5 5 19 5 5 5 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 4 6 7 6 7 7 5 10 11 10 11 11 8 9 12 9 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 19 20 19 20 20 21 22 23 22 23 23 104.6089 104.778 105.5692 114.6802 112.9458 113.0588 115.9172 108.6829 106.8073 109.3623 109.4183 106.2019 111.3849 113.2273 108.1372 111.6462 103.9513 107.9478 110.4984 111.2948 110.4499 108.3685 107.9221 108.2003 110.9395 111.0785 110.3805 108.3907 107.8632 108.0748 112.0166 104.4459 104.5239 112.2091 112.3412 110.7718 111.0761 111.3179 110.5866 107.4755 107.9181 108.3278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 1 1 1 4 4 4 7 7 7 1 1 1 4 4 4 6 6 6 3 3 3 10 10 10 11 11 11 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 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 3 3 3 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 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 10 11 5 10 11 5 10 11 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 8 9 12 8 9 12 8 9 12 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 -156.9309 79.4658 -34.7282 88.8724 -34.7309 -148.9249 -42.6286 -166.232 79.5741 59.2623 179.7133 -60.0801 173.3601 -66.1888 54.0177 -55.1931 65.258 -174.5355 59.5259 -179.8425 -59.981 -54.1952 66.4365 -173.7021 173.5041 -65.8642 53.9972 174.1398 -59.0515 60.5156 -62.6118 64.1969 -176.2359 53.3306 -179.8607 -60.2935 65.4472 -177.44 -51.8525 -62.2205 54.8923 -179.5202 -178.337 -61.2242 64.3633 -176.8076 63.4659 -57.0085 -50.1368 -169.8633 69.6623 63.5167 -56.2097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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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 0.74379 1.22409 0.97358 1.01220 1.06034 0.98210 1.79680 1.79345 1.79975 0.22767 0.22774 0.22752 0.84803 0.80728 0.88487 0.90436 0.84896 0.94684 0.74381 1.22408 0.97355 1.01228 1.07977 0.92112 1.79924 1.79996 1.78959 0.22775 0.22773 0.22825 0.87701 0.88601 0.75775 0.90656 0.90384 0.66126 0.74957 1.22051 0.89636 1.08421 0.83585 0.28307 1.97574 1.97302 1.97835 0.00903 0.00985 0.00829 0.45762 0.43117 0.47815 0.17597 0.10954 0.21607 1.17418 0.81428 0.69926 0.78668 0.91586 0.89195 0.91796 0.16159 0.18757 0.25540 1.17434 0.81415 0.72455 0.52590 0.84210 0.86679 0.90152 -0.00036 0.03228 0.13306 1.17410 0.81436 0.70622 0.81787 0.92491 0.92900 0.93743 0.24750 0.22873 0.24858 1.17410 0.81440 0.70581 0.81282 0.92464 0.92085 0.94604 0.24159 0.22751 0.24996 1.17436 0.81405 0.72792 0.78876 0.89965 0.93240 0.80512 0.16799 0.25755 0.11009 1.17421 0.81431 0.72521 0.69014 0.92902 0.89183 0.90526 0.19152 0.17638 0.18316 0.50816 0.22514 0.51122 0.24539 0.51963 0.26376 0.50582 0.22734 0.50773 0.25412 0.50563 0.24185 0.50520 0.24029 0.50614 0.25744 0.50500 0.23597 0.51591 0.21160 0.51562 0.21527 0.51479 0.26143 0.51958 0.26496 0.51265 0.25665 0.4042 -2.9826 -2.1115 3.6766 -88.5266 -81.6002 -76.3283 2.9763 -2.7224 -1.7229 -6.3749 0.5515 5.8234 2.9763 -2.7224 -1.7229 21.4562 -50.1233 -20.3567 17.4596 -42.9890 -23.7456 13.8669 -10.9985 -11.9187 2.1408 -2626.5236 -657.8557 -446.2472 40.2839 -42.4030 37.0320 -19.5517 -15.7253 -21.8521 -558.6628 -487.3278 -183.8908 -16.2724 -2.2153 10.5236 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:9,6,7,8,4,5,2,1,3/E:(2,3)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s5;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.380557 0.000000 2.236256 5.116643 0.000000 3.291158 3.318731 1.915690 0.000000 4.710174 2.857624 2.947862 1.554584 0.000000 3.282939 5.734999 1.899857 3.212277 4.040021 0.000000 3.301557 6.261129 1.901723 3.182299 3.542786 3.171159 0.000000 5.756892 1.900404 4.317781 2.554137 1.537478 5.404512 4.972453 0.000000 5.482873 3.281076 3.388537 2.589724 1.546956 3.771781 3.926635 2.551779 0.000000 3.603946 2.870480 2.501321 1.107772 2.187648 3.238950 4.099982 2.815655 2.868881 0.000000 3.142552 3.637118 2.475117 1.108350 2.188802 4.052292 3.519387 2.742901 3.535866 1.772221 0.000000 4.849686 3.798252 3.129735 2.176569 1.114477 4.479915 3.099707 2.105262 2.167409 3.093600 2.503998 0.000000 3.408989 6.830175 2.509574 4.147581 5.003208 1.104202 3.354803 6.419512 4.740720 4.259400 4.871811 5.298800 0.000000 4.294097 5.599585 2.521469 3.501643 3.913310 1.105697 3.448750 5.285508 3.234265 3.533050 4.498911 4.373207 1.792013 0.000000 3.416275 5.545221 2.508784 3.391823 4.391247 1.104024 4.113281 5.564398 4.172862 3.058709 4.187777 5.031329 1.785609 1.789969 0.000000 3.441027 6.390681 2.517227 3.362709 3.679478 4.116485 1.104118 4.915116 4.407649 4.398119 3.366625 3.017327 4.340446 4.462688 4.955104 0.000000 4.308613 6.159271 2.520807 3.464551 3.353257 3.451151 1.106499 4.803565 3.416664 4.373630 3.986293 2.821034 3.728504 3.367466 4.458040 1.792847 0.000000 3.436924 7.273656 2.509573 4.124597 4.608616 3.344087 1.104079 6.059737 4.854723 4.943153 4.444743 4.198222 3.153375 3.707848 4.334107 1.784918 1.789243 0.000000 6.733152 2.422680 5.142077 3.526885 2.203987 6.154771 5.531938 1.101543 2.791743 3.836732 3.762074 2.467313 7.154716 5.880002 6.397954 5.458293 5.170642 6.624975 0.000000 5.639049 2.423555 4.572883 2.770631 2.205315 5.911815 5.195248 1.101136 3.523864 3.107042 2.498191 2.490663 6.878084 5.969644 6.042764 4.927195 5.203277 6.276675 1.812798 0.000000 6.516789 3.545861 4.410681 3.548087 2.201171 4.797632 4.659198 2.743151 1.105494 3.853854 4.371786 2.539167 5.717677 4.146706 5.231677 5.050733 3.967722 5.591838 2.525232 3.781818 0.000000 5.221481 4.324759 2.997399 2.889708 2.204195 3.162744 3.273811 3.511438 1.105453 3.303458 3.885618 2.494918 3.992454 2.500410 3.797219 3.956070 2.642716 4.067810 3.770756 4.376230 1.782727 0.000000 5.662884 2.914752 3.701057 2.827595 2.194058 3.688968 4.644830 2.888933 1.104294 2.663323 3.838893 3.094127 4.733047 3.123584 3.817579 5.213539 4.261067 5.498752 3.241595 3.883410 1.786828 1.791431 0.000000 1.4682163 0.4310610 0.3977927 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= 140 140 140 140 140 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 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 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= 4114 LenP2D= 12947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.44D-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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1445.70461811885 -1445.79672362957 -0.092105510720 -1446.01880634036 -0.222082710792 -1446.02389551595 -0.005089175590 -1446.02854663894 -0.004651122987 -1446.02860789563 -0.000061256697 -1446.02862370691 -0.000015811282 -1446.02866450719 -0.000040800276 -1446.02866472958 -0.000000222393 -1446.02866473911 -0.000000009524 -1446.02866480575 -0.000000066643 -1446.02866480632 -0.000000000568 -1446.02866480636 -0.000000000044 -1446.02866480636 0.000000000005 -1446.02866481 14 1.441896895720e+03 -4.887939237790e+03 1.268229231217e+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. 1.59042350e-01 -1.17345047e+00 -8.30710194e-01 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 -0.030685202 0.044585230 0.013145782 0.015654193 0.015670985 0.032336353 0.032524425 -0.035225635 -0.010582888 0.005415961 0.003409502 -0.003579793 0.000480277 0.003132937 0.008241312 -0.009213453 -0.006584670 0.011006284 -0.005768630 -0.001979967 -0.009370884 -0.016321793 -0.013990096 -0.032004473 0.004697771 -0.005419343 -0.001591594 0.004232105 0.003319914 0.006099577 0.000235645 0.007356456 -0.004307205 0.000335110 -0.001145507 -0.009191327 -0.006846561 -0.000362073 0.002896388 0.002706044 -0.005907438 -0.002401701 0.003478989 0.000836175 0.005006929 0.000030498 0.004477557 -0.005186620 0.003954715 -0.006483346 -0.001914593 -0.006650723 -0.001926337 -0.000835251 0.003184983 -0.004929436 -0.000704988 -0.001327553 0.005021200 -0.002812962 0.006560579 -0.002592949 -0.000272589 -0.006799222 -0.003497507 0.001248773 0.000121843 0.002234347 0.004775472 0.044585230 0.011933486 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1446.04829815258 -1446.04833028447 -0.000032131890 -1446.04833017390 0.000000110565 -1446.04833046597 -0.000000292061 -1446.04833046913 -0.000000003160 -1446.04833047009 -0.000000000964 -1446.04833047012 -0.000000000033 -1446.04833047013 -0.000000000011 -1446.04833047 8 1.441107323774e+03 -4.846778638162e+03 1.248158982821e+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. (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 -100.686419 -100.665600 -65.485871 -9.961148 -9.936649 -9.900765 -9.897925 -9.891505 -9.888675 -9.165082 -9.144984 -6.990626 -6.977456 -6.977052 -6.967570 -6.958541 -6.958478 -5.105295 -3.519525 -3.513873 -3.513692 -0.780962 -0.725674 -0.716645 -0.652500 -0.631575 -0.630264 -0.618108 -0.519888 -0.450973 -0.432766 -0.416883 -0.404961 -0.378739 -0.374641 -0.372745 -0.365853 -0.358344 -0.353834 -0.336470 -0.321339 -0.308802 -0.298806 -0.294048 -0.284454 -0.254898 -0.251326 -0.248144 -0.246371 -0.030663 -0.016093 0.034264 0.052445 0.060990 0.086926 0.100541 0.101236 0.104514 0.123207 0.126193 0.134391 0.137094 0.147574 0.156521 0.160637 0.174420 0.182705 0.186501 0.205418 0.216208 0.226356 0.242883 0.254418 0.262485 0.265451 0.275241 0.282583 0.295697 0.308193 0.326377 0.341557 0.352938 0.386564 0.390816 0.416638 0.430831 0.450380 0.464862 0.473466 0.484170 0.511434 0.546606 0.597205 0.627303 0.682500 0.711949 0.734148 0.742811 0.752743 0.795287 0.820866 0.857363 0.880183 0.896344 0.949911 0.963780 0.977894 1.029677 1.046867 1.072178 1.074160 1.083107 1.108167 1.120400 1.130718 1.151391 1.171687 1.197484 1.237244 1.255776 1.345619 4.864300 4.959815 4.975088 5.554798 5.910498 5.917097 5.926809 5.930977 5.935452 5.961325 8.661592 8.701754 22.462348 22.581398 22.588150 22.599898 22.620695 22.646070 142.891907 217.533638 217.575606 137.017162 137.017037 92.155385 15.957881 15.959986 15.956899 15.956475 15.955643 15.955518 21.398314 21.397374 20.480049 20.497086 20.497681 20.481971 20.495191 20.495243 13.059307 12.094342 12.098522 12.098319 1.957488 2.340541 2.708565 1.530525 1.378458 1.331469 1.697860 1.465250 1.335064 1.082845 1.107440 1.201210 0.963919 1.027990 1.052552 1.087465 1.384476 1.153811 1.197718 1.363916 1.381368 1.907429 1.384099 1.520873 2.314455 2.307031 2.192072 2.152388 2.380439 2.166867 1.476122 1.165568 1.284004 1.298502 0.998712 1.128959 1.110324 1.019282 1.086900 1.225153 1.000235 1.115002 1.258416 1.177761 1.279165 1.145801 1.187033 1.344534 1.376840 1.104827 1.386230 1.347402 1.399353 1.517191 1.482024 1.370153 1.568061 1.601216 1.598714 1.377116 1.871224 2.062106 1.588494 2.012041 1.908601 2.147978 2.249211 2.227435 2.424568 2.491775 1.815585 2.761673 2.863689 2.893079 3.199350 3.216155 3.241754 3.133909 2.785043 2.991615 3.268661 3.096381 3.089549 3.053149 3.081841 3.314804 2.819922 2.813487 2.646186 2.644595 2.620390 2.630233 2.646580 2.693329 2.660206 2.691983 2.695416 2.706673 2.686867 2.831679 9.967448 9.690636 9.734277 21.838702 16.519594 16.555220 16.516101 16.508916 16.536961 16.560786 34.757952 34.756962 57.412892 57.392169 57.394954 57.399110 57.397326 57.375373 369.821366 561.708972 561.732578 1.441107323774D+03 PT1401.100S 2017-06-17T18:05:03.000+02:00 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 -0.309379 -0.019557 1.107623 -0.804733 -0.014351 -1.028710 -1.017713 -0.677875 -0.681038 0.266700 0.243397 0.216614 0.266839 0.238153 0.252523 0.254515 0.236419 0.259036 0.272491 0.269104 0.223787 0.215461 0.230695 0.00000 -9.90077 -9.89792 -9.89150 -9.88867 -9.16508 -9.14498 -6.99063 -6.97746 -6.97705 -6.96757 -6.95854 -6.95848 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-0.28343 -0.03239 0.15693 -0.02764 -0.09362 -0.36906 0.13297 0.88674 -0.05437 0.04578 0.36834 -0.18290 0.16313 -0.16819 -0.06584 -0.23660 0.23220 0.13469 0.21397 -0.26767 -0.45344 0.43714 0.14075 0.13309 -0.22463 -1.42218 0.26397 0.81823 -0.38817 -0.01328 -0.24359 -0.71942 -0.87771 -0.16347 -0.28218 -1.47738 0.46906 -0.17249 0.93906 -0.75228 -0.46694 0.22232 -0.09052 -0.00335 0.02432 0.08654 0.09557 -0.05572 -0.01969 -0.00527 0.06490 -0.00482 -0.06005 0.03242 -0.05299 0.02449 -0.01961 0.10941 -0.10542 0.01630 0.01278 -0.01140 0.00671 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 0.74381 1.22407 0.97371 1.01289 1.06226 0.97049 1.79627 1.79169 1.80026 0.22851 0.22878 0.22823 0.83154 0.77328 0.88275 0.93166 0.86551 0.98957 0.74382 1.22405 0.97387 1.01253 1.07917 0.93114 1.79931 1.80208 1.78608 0.22814 0.22799 0.22908 0.87310 0.90793 0.70622 0.93693 0.97762 0.64525 0.74961 1.22046 0.89746 1.08395 0.83107 0.37294 1.97379 1.96957 1.97759 0.01035 0.01211 0.00892 0.43038 0.38030 0.46960 0.17712 0.16652 0.20556 1.17423 0.81429 0.69803 0.80902 0.89159 0.89207 0.91434 0.15871 0.19880 0.22974 1.17437 0.81418 0.72449 0.53943 0.83995 0.86039 0.89896 -0.00804 0.01120 0.16249 1.17416 0.81443 0.70473 0.82853 0.91943 0.91481 0.92336 0.23272 0.23068 0.25051 1.17416 0.81444 0.70405 0.82954 0.91834 0.91342 0.92521 0.24566 0.22733 0.25333 1.17451 0.81401 0.73276 0.79432 0.89242 0.95299 0.72171 0.15517 0.25421 0.11324 1.17425 0.81434 0.72394 0.69763 0.91790 0.86957 0.91915 0.20538 0.14672 0.21088 0.50209 0.23844 0.50504 0.24080 0.51191 0.27105 0.50114 0.24209 0.50226 0.25704 0.50101 0.23942 0.50135 0.24286 0.50145 0.26550 0.50109 0.23731 0.51160 0.22146 0.51133 0.22078 0.51048 0.27203 0.51433 0.27475 0.50680 0.25553 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 -0.335273 -0.084311 1.062694 -0.780826 -0.017418 -0.993353 -1.005476 -0.605349 -0.679751 0.259470 0.254166 0.217043 0.256770 0.240702 0.259575 0.255786 0.233051 0.261601 0.266935 0.267892 0.217488 0.210917 0.237667 0.00000 3.70030444e-01 -1.34040174e+00 -8.42947796e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9405 -3.4070 -2.1426 4.1331 -91.0375 -82.4013 -76.1774 5.9341 -5.4508 -1.6303 -7.8321 0.8041 7.0280 5.9341 -5.4508 -1.6303 24.4494 -47.4915 -19.0873 22.7052 -46.6003 -26.5649 11.4493 -10.1640 -10.2916 -0.9610 -2769.9620 -694.2005 -475.0796 95.5488 -102.0351 73.9472 -30.8757 -48.8355 -26.6672 -589.5315 -509.7082 -196.2823 -17.4795 -20.8535 16.6128 0 -1446.0483305 5.01E-9 4.117E-5 -5.8229744,0.5978296,5.2251448,4.4118211,-4.0525583,-1.2121198 C01 [X(C6H14Cl2Si1)] 0.3700304 -1.3404017 -0.8429478 @ -0.000054934 0.000046627 0.000027683 -0.000063534 -0.000043772 -0.000130066 0.000048982 -0.000016391 -0.000017343 0.000064597 0.000006633 -0.000025172 -0.000028600 0.000007238 -0.000015910 -0.000015273 -0.000090769 0.000037088 -0.000002090 -0.000014100 -0.000054816 0.000124221 0.000061700 0.000192078 -0.000035179 -0.000027465 0.000001969 -0.000003028 -0.000009948 0.000006123 -0.000001125 0.000001670 0.000009937 0.000012936 0.000000829 0.000005075 -0.000006951 0.000036744 -0.000017589 -0.000003077 0.000022811 0.000006339 -0.000012549 0.000027284 -0.000012228 0.000014316 0.000017978 -0.000000727 0.000010910 -0.000015232 0.000002417 -0.000000662 0.000021104 -0.000006577 -0.000011611 -0.000016640 -0.000013140 -0.000003779 -0.000013116 -0.000009557 -0.000000172 -0.000007053 0.000012538 -0.000025844 0.000024726 -0.000002186 -0.000007553 -0.000020859 0.000004066 171.05569999999994 AuxInfo=1/0/N:9,6,7,8,4,5,2,1,3/E:(2,3)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s5;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000086665 EM64L-G09RevD.01 17-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:9,6,7,8,4,5,2,1,3/E:(2,3)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s5;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27778.inp" -scrdir="/scratch/" chk=000086665-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000086665 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| 0.000364 0.000088 0.099198 0.035335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.570825e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 711.4639851295 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:9,6,7,8,4,5,2,1,3/E:(2,3)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s5;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.380557 0.000000 2.236255 5.116643 0.000000 3.291157 3.318732 1.915690 0.000000 4.710174 2.857624 2.947863 1.554585 0.000000 3.282939 5.734999 1.899857 3.212277 4.040022 0.000000 3.301557 6.261129 1.901722 3.182298 3.542786 3.171159 0.000000 5.756891 1.900405 4.317781 2.554137 1.537478 5.404513 4.972453 0.000000 5.482872 3.281076 3.388537 2.589724 1.546956 3.771781 3.926635 2.551780 0.000000 3.603945 2.870480 2.501321 1.107773 2.187648 3.238951 4.099982 2.815655 2.868881 0.000000 3.142551 3.637119 2.475117 1.108351 2.188803 4.052292 3.519387 2.742900 3.535866 1.772222 0.000000 4.849686 3.798252 3.129735 2.176570 1.114477 4.479916 3.099707 2.105262 2.167410 3.093600 2.503999 0.000000 3.408990 6.830175 2.509574 4.147581 5.003209 1.104201 3.354803 6.419512 4.740720 4.259400 4.871811 5.298801 0.000000 4.294098 5.599585 2.521470 3.501643 3.913310 1.105697 3.448750 5.285509 3.234265 3.533051 4.498912 4.373207 1.792013 0.000000 3.416275 5.545220 2.508784 3.391822 4.391247 1.104024 4.113281 5.564398 4.172861 3.058708 4.187777 5.031329 1.785609 1.789969 0.000000 3.441027 6.390681 2.517227 3.362709 3.679479 4.116486 1.104117 4.915116 4.407650 4.398120 3.366625 3.017327 4.340447 4.462688 4.955104 0.000000 4.308613 6.159272 2.520807 3.464551 3.353258 3.451151 1.106499 4.803566 3.416664 4.373630 3.986294 2.821035 3.728504 3.367466 4.458040 1.792847 0.000000 3.436925 7.273656 2.509573 4.124597 4.608616 3.344087 1.104079 6.059736 4.854723 4.943154 4.444743 4.198222 3.153375 3.707848 4.334107 1.784918 1.789242 0.000000 6.733152 2.422681 5.142076 3.526884 2.203986 6.154771 5.531938 1.101543 2.791743 3.836732 3.762074 2.467313 7.154716 5.880002 6.397954 5.458293 5.170643 6.624974 0.000000 5.639048 2.423555 4.572882 2.770631 2.205314 5.911815 5.195248 1.101136 3.523864 3.107042 2.498191 2.490663 6.878084 5.969644 6.042764 4.927194 5.203277 6.276674 1.812798 0.000000 6.516788 3.545862 4.410681 3.548087 2.201171 4.797632 4.659198 2.743151 1.105494 3.853854 4.371787 2.539167 5.717677 4.146706 5.231677 5.050733 3.967722 5.591837 2.525232 3.781818 0.000000 5.221480 4.324760 2.997400 2.889708 2.204195 3.162744 3.273811 3.511439 1.105453 3.303458 3.885618 2.494918 3.992454 2.500410 3.797219 3.956070 2.642716 4.067810 3.770756 4.376230 1.782727 0.000000 5.662884 2.914752 3.701058 2.827595 2.194058 3.688969 4.644830 2.888933 1.104294 2.663323 3.838893 3.094127 4.733047 3.123584 3.817579 5.213539 4.261067 5.498753 3.241594 3.883409 1.786828 1.791432 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:9,6,7,8,4,5,2,1,3/E:(2,3)/rA:23ClClSiCCCCCCHHHHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s2s5;s5;s4;s4;s5;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4682161 0.4310610 0.3977927 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= 4114 LenP2D= 12947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.44D-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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1445.74951698438 -1445.83322902127 -0.083712036893 -1446.03600632260 -0.202777301329 -1446.04011959549 -0.004113272890 -1446.04818947463 -0.008069879142 -1446.04826681483 -0.000077340200 -1446.04829671896 -0.000029904126 -1446.04832247333 -0.000025754369 -1446.04832271215 -0.000000238822 -1446.04832273792 -0.000000025771 -1446.04832282975 -0.000000091831 -1446.04832283050 -0.000000000748 -1446.04832283055 -0.000000000049 -1446.04832283056 -0.000000000007 -1446.04832283 14 1.441107437578e+03 -4.846778624298e+03 1.248158878760e+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= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015652. 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= 1.07D+02 4.33D+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= 8.62D+00 5.28D-01. 69 vectors produced by pass 2 Test12= 6.33D-15 1.39D-09 XBig12= 3.68D-02 2.73D-02. 69 vectors produced by pass 3 Test12= 6.33D-15 1.39D-09 XBig12= 1.10D-05 4.62D-04. 33 vectors produced by pass 4 Test12= 6.33D-15 1.39D-09 XBig12= 8.31D-10 3.73D-06. 3 vectors produced by pass 5 Test12= 6.33D-15 1.39D-09 XBig12= 5.36D-14 5.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.542 -1.946 100.992 -3.394 -2.641 96.858 167.606 -6.888 168.840 -13.098 -9.229 161.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT645.300S 2017-06-17T18:08:08.000+02:00 -100.68642 -100.66559 -65.48588 -9.96115 -9.93665 -9.90076 -9.89793 -9.89152 -9.88866 -9.16508 -9.14498 -6.99063 -6.97746 -6.97705 -6.96756 -6.95853 -6.95847 -5.10530 -3.51954 -3.51388 -3.51370 -0.78096 -0.72567 -0.71664 -0.65250 -0.63158 -0.63027 -0.61811 -0.51989 -0.45097 -0.43276 -0.41688 -0.40496 -0.37874 -0.37464 -0.37275 -0.36585 -0.35835 -0.35384 -0.33647 -0.32134 -0.30880 -0.29880 -0.29405 -0.28446 -0.25490 -0.25133 -0.24814 -0.24637 -0.03066 -0.01607 0.03428 0.05246 0.06099 0.08693 0.10054 0.10123 0.10452 0.12321 0.12619 0.13439 0.13710 0.14757 0.15652 0.16064 0.17442 0.18270 0.18650 0.20542 0.21621 0.22636 0.24288 0.25442 0.26248 0.26546 0.27525 0.28257 0.29569 0.30818 0.32639 0.34156 0.35294 0.38657 0.39082 0.41665 0.43084 0.45039 0.46485 0.47345 0.48416 0.51143 0.54662 0.59722 0.62729 0.68251 0.71195 0.73413 0.74278 0.75270 0.79530 0.82086 0.85738 0.88018 0.89634 0.94991 0.96377 0.97790 1.02967 1.04688 1.07218 1.07416 1.08311 1.10817 1.12041 1.13071 1.15139 1.17170 1.19748 1.23725 1.25577 1.34563 4.86429 4.95981 4.97510 5.55479 5.91044 5.91711 5.92681 5.93095 5.93545 5.96133 8.66160 8.70175 22.46235 22.58139 22.58816 22.59990 22.62070 22.64607 142.89190 217.53364 217.57561 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 -0.335361 -0.084336 1.063216 -0.780994 -0.017562 -0.993525 -1.005565 -0.605249 -0.679607 0.259485 0.254198 0.217072 0.256750 0.240661 0.259565 0.255787 0.233066 0.261617 0.266914 0.267875 0.217482 0.210878 0.237632 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 -0.335361 -0.084336 1.063216 -0.267311 0.199510 -0.236549 -0.255095 -0.070460 -0.013615 0.00000 -3.95488153e-01 1.50008120e+00 -4.87991478e-01 1.17542419e+02 -1.94581351e+00 1.00991529e+02 -3.39447981e+00 -2.64108763e+00 9.68582930e+01 -12.5686 -5.0985 -0.0018 0.0006 0.0025 3.5095 41.8089 50.7937 71.7793 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 41.7562 50.4243 71.7399 113.2619 136.4075 148.7952 152.5974 167.7355 177.5359 202.7149 215.3209 232.7018 252.7036 327.6924 382.6046 430.4433 497.0438 603.7512 644.7601 713.1233 742.1163 752.9289 815.3249 816.1584 859.6699 885.6497 892.4924 921.8511 960.2629 1019.4648 1060.7674 1088.1738 1171.7174 1210.6174 1230.0606 1266.0536 1304.4984 1313.2750 1318.1029 1327.8473 1394.1602 1432.3047 1436.0895 1440.3862 1443.4921 1445.6127 1454.1149 1476.4991 1482.6240 2933.7194 2982.2852 2986.1676 2986.6648 2988.9489 3042.6540 3049.7288 3073.0002 3087.2866 3088.3249 3091.7988 3103.0825 3104.0824 3126.3334 4.3676 3.5912 5.3583 3.6189 1.0250 1.4227 1.9864 3.1855 3.2411 2.9907 3.1305 1.2270 2.3246 2.5229 2.3971 5.2746 3.8499 4.4229 4.1181 2.9562 1.9839 1.8132 1.3531 2.5051 1.5383 1.4821 1.5070 1.5557 1.7896 1.4157 1.7178 1.2741 1.3355 1.4506 1.2665 1.3557 1.2062 1.2069 1.4500 1.3823 1.1998 1.0864 1.0527 1.0842 1.0629 1.0478 1.0489 1.0502 1.0512 1.0815 1.0373 1.0572 1.0351 1.0348 1.0580 1.0987 1.0991 1.0981 1.0989 1.0978 1.0989 1.0987 1.1115 0.0045 0.0054 0.0162 0.0274 0.0112 0.0186 0.0273 0.0528 0.0602 0.0724 0.0855 0.0391 0.0875 0.1596 0.2067 0.5758 0.5604 0.9499 1.0087 0.8858 0.6438 0.6056 0.5300 0.9832 0.6698 0.6850 0.7073 0.7789 0.9723 0.8669 1.1388 0.8889 1.0803 1.2526 1.1290 1.2803 1.2094 1.2264 1.4843 1.4359 1.3740 1.3132 1.2791 1.3253 1.3049 1.2901 1.3067 1.3490 1.3615 5.4841 5.4356 5.5543 5.4401 5.4470 5.7707 6.0206 6.1154 6.1667 6.1752 6.1828 6.2345 6.2371 6.4005 1.7429 1.5489 0.9203 2.2588 0.0041 0.3611 0.1766 2.4612 1.3308 1.2295 8.7952 0.3631 3.3137 3.1219 4.7110 44.9005 9.1472 13.5532 28.9673 11.0816 10.0989 1.8441 4.7247 30.8940 33.4601 131.3493 19.7438 105.0895 1.2677 11.2088 15.1488 9.3634 23.2464 1.1486 13.7679 11.5894 51.3667 22.2407 8.3260 17.9150 21.2008 2.7440 1.7096 3.7436 7.6487 10.0392 14.0656 12.6582 13.7843 16.9524 25.0199 3.4017 7.9135 8.9684 25.9508 11.2320 55.9091 13.1273 13.9254 13.8510 5.4677 11.5970 16.2665 17 17 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.07 0.06 -0.09 -0.03 0.12 0.10 -0.02 -0.03 0.04 0.00 -0.08 0.00 0.02 -0.11 -0.11 -0.08 -0.16 0.09 -0.04 0.09 0.15 0.00 -0.13 -0.02 0.04 0.01 -0.24 -0.03 -0.01 0.02 0.04 -0.13 0.05 0.02 -0.22 -0.16 -0.10 -0.08 0.13 -0.16 -0.22 0.15 -0.03 -0.23 0.02 0.00 0.16 0.12 -0.07 0.06 0.20 -0.05 0.11 0.20 0.02 -0.16 -0.14 -0.01 -0.24 0.10 0.05 0.00 -0.31 0.05 0.01 -0.30 0.02 0.13 -0.19 -0.04 -0.02 0.06 0.12 -0.03 0.09 -0.03 0.01 -0.05 0.01 0.03 -0.24 -0.04 0.05 -0.08 -0.21 -0.04 0.00 0.14 0.04 0.04 -0.07 0.04 0.03 0.05 0.00 -0.01 0.01 -0.13 -0.32 0.05 0.16 -0.36 -0.13 0.09 -0.09 -0.20 -0.14 0.14 -0.16 0.01 -0.07 -0.37 -0.03 -0.05 0.26 0.05 0.02 0.12 0.03 -0.02 0.11 0.04 0.18 -0.12 0.04 0.14 -0.14 0.07 -0.02 -0.03 -0.03 0.12 0.03 0.04 -0.12 0.20 -0.04 0.01 0.18 0.07 0.06 -0.15 0.11 -0.01 0.00 -0.05 -0.06 0.03 -0.11 -0.14 0.01 -0.05 0.05 -0.11 0.01 -0.06 -0.04 -0.05 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