Gaussian 09 GINC-KIMIK2019 CBGUSER 000087480 EM64L-G09RevD.01 15-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 199.1411999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:22ClClSiSiCCCCC2C2HHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3;s4s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32509.inp" -scrdir="/scratch/" chk=000087480.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 28 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 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 3 3 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 3 4 5 6 9 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 10 2.0576 2.061 1.8587 1.8588 1.866 1.8627 1.8629 1.8548 1.0945 1.0944 1.0944 1.0944 1.0944 1.0943 1.0943 1.0944 1.0943 1.0944 1.0944 1.0943 1.2 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 11 11 12 3 3 3 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 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 5 6 9 6 9 9 7 8 10 8 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 107.7641 107.7748 107.6341 110.8696 111.308 111.303 107.461 107.4774 107.9297 110.5078 111.6292 111.6212 111.0734 110.933 111.1861 107.7816 107.8825 107.8327 111.1779 110.9286 111.0752 107.8291 107.8842 107.7949 111.0993 111.0148 110.8496 107.9631 107.9101 107.8651 111.0992 110.8476 111.01 107.9079 107.9639 107.8737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 3 4 3 4 9 10 9 10 10 9 10 9 14 17 14 17 -1 -1 -2 -2 179.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9176 180.0458 180.1022 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 1 1 1 5 5 5 6 6 6 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 10 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 2 7 8 2 7 8 2 7 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -53.5126 -171.3335 64.403 -171.438 70.7412 -53.5224 64.3576 -53.4632 -177.7268 60.0922 179.9471 -60.0589 -57.6317 62.2231 -177.7828 177.8934 -62.2517 57.7423 60.069 -179.9499 -60.08 177.7864 -62.2324 57.6374 -57.7359 62.2453 -177.8849 -60.4116 59.744 179.61 -177.3989 -57.2434 62.6226 57.7454 177.901 -62.233 60.4262 -179.5995 -59.7272 177.4034 -62.6223 57.25 -57.7364 62.2379 -177.8898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 5050 NPrTT= 22820 LenC2= 4341 LenP2D= 12906. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.38D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00018 0.00395 0.01262 0.01287 0.01315 0.02406 0.02927 0.03569 0.04524 0.04826 0.05221 0.05526 0.05897 0.06180 0.06216 0.06222 0.06232 0.06243 0.06262 0.06890 0.07480 0.07722 0.08095 0.10539 0.12616 0.14924 0.15308 0.15910 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16290 0.16519 0.16919 0.18648 0.19228 0.19727 0.21554 0.21821 0.21843 0.22034 0.22237 0.22578 0.28587 0.34159 0.34283 0.34301 0.34308 0.34313 0.34314 0.34315 0.34317 0.34321 0.34468 0.35112 0.36401 1.06459 RFO step: Lambda=-6.28906782D-09. 1 2 3 0.00212776 0.00000146 0.00000000 0.00000111 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 4.20524 4.20525 3.57769 3.57650 3.50552 3.57770 3.57650 3.50551 2.08601 2.08900 2.08453 2.08427 2.08891 2.08602 2.08454 2.08601 2.08901 2.08428 2.08891 2.08602 2.35700 1.85685 1.86080 1.85612 2.01012 1.93836 1.93173 1.85684 1.86080 1.85609 2.01013 1.93838 1.93174 1.92616 1.92761 1.93157 1.89528 1.88995 1.89224 1.92939 1.92787 1.92742 1.89008 1.89150 1.89656 1.93157 1.92615 1.92762 1.88995 1.89224 1.89528 1.92940 1.92787 1.92742 1.89008 1.89150 1.89656 3.12506 3.15698 3.14772 3.13125 -2.31940 1.94566 -0.31125 1.94566 -0.07246 -2.32937 -0.31124 -2.32936 1.69692 1.05838 -3.12895 -1.03338 -0.99895 1.09690 -3.09071 3.07106 -1.11627 0.97930 1.04323 3.13486 -1.04988 3.09834 -1.09321 1.00523 -0.96830 1.12333 -3.06142 -1.03351 1.05824 -3.12909 -3.09085 -0.99909 1.09676 0.97913 3.07089 -1.11644 1.04312 3.13475 -1.04999 3.09823 -1.09333 1.00511 -0.96838 1.12325 -3.06150 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00003 -0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00005 -0.00004 -0.00006 0.00002 0.00011 -0.00009 0.00005 -0.00004 -0.00006 0.00002 0.00011 -0.00009 -0.00006 0.00002 0.00006 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00013 -0.00004 0.00001 -0.00004 0.00005 -0.00006 0.00003 -0.00002 -0.00002 0.00002 -0.00002 -0.00003 0.00012 -0.00004 0.00001 -0.00004 0.00014 -0.00013 -0.00002 -0.00002 -0.00083 -0.00089 -0.00089 -0.00086 -0.00092 -0.00092 -0.00090 -0.00095 -0.00096 -0.00004 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00000 -0.00036 -0.00044 -0.00044 -0.00031 -0.00039 -0.00039 -0.00022 -0.00031 -0.00030 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00038 -0.00046 -0.00045 -0.00033 -0.00041 -0.00041 -0.00024 -0.00032 -0.00031 0.00007 0.00007 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00003 -0.00006 0.00003 -0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00005 0.00003 -0.00002 0.00001 -0.00001 0.00004 -0.00013 0.00012 -0.00002 0.00004 -0.00154 -0.00154 -0.00160 -0.00156 -0.00156 -0.00162 -0.00160 -0.00160 -0.00166 -0.00003 -0.00006 -0.00002 -0.00004 -0.00007 -0.00003 -0.00006 -0.00010 -0.00006 -0.00052 -0.00052 -0.00046 -0.00052 -0.00052 -0.00047 -0.00050 -0.00050 -0.00044 0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00005 -0.00003 -0.00004 -0.00007 -0.00053 -0.00053 -0.00047 -0.00053 -0.00053 -0.00048 -0.00052 -0.00052 -0.00046 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00009 0.00003 0.00011 -0.00008 0.00003 -0.00003 -0.00008 0.00003 0.00011 -0.00008 -0.00006 0.00002 0.00005 -0.00001 -0.00002 0.00001 -0.00008 0.00000 0.00010 -0.00003 0.00001 0.00000 0.00005 -0.00006 0.00003 -0.00002 0.00001 -0.00001 -0.00008 0.00000 0.00010 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00002 -0.00237 -0.00243 -0.00249 -0.00242 -0.00249 -0.00254 -0.00250 -0.00256 -0.00262 -0.00006 -0.00010 -0.00003 -0.00007 -0.00011 -0.00004 -0.00009 -0.00012 -0.00006 -0.00088 -0.00096 -0.00090 -0.00083 -0.00092 -0.00085 -0.00072 -0.00081 -0.00074 0.00000 -0.00003 -0.00006 -0.00001 -0.00004 -0.00007 -0.00002 -0.00005 -0.00008 -0.00090 -0.00099 -0.00093 -0.00086 -0.00095 -0.00088 -0.00076 -0.00084 -0.00078 4.20525 4.20526 3.57767 3.57650 3.50552 3.57767 3.57650 3.50552 2.08601 2.08900 2.08454 2.08428 2.08892 2.08601 2.08454 2.08601 2.08900 2.08429 2.08892 2.08601 2.35700 1.85689 1.86077 1.85603 2.01015 1.93847 1.93166 1.85687 1.86078 1.85601 2.01016 1.93849 1.93166 1.92610 1.92763 1.93163 1.89527 1.88993 1.89225 1.92932 1.92787 1.92752 1.89005 1.89151 1.89656 1.93163 1.92608 1.92764 1.88993 1.89225 1.89527 1.92932 1.92787 1.92752 1.89005 1.89151 1.89656 3.12506 3.15697 3.14768 3.13127 -2.32177 1.94323 -0.31374 1.94324 -0.07494 -2.33191 -0.31374 -2.33192 1.69430 1.05832 -3.12905 -1.03341 -0.99902 1.09679 -3.09076 3.07097 -1.11639 0.97924 1.04235 3.13390 -1.05078 3.09751 -1.09413 1.00438 -0.96902 1.12252 -3.06216 -1.03351 1.05821 -3.12915 -3.09085 -0.99913 1.09669 0.97912 3.07084 -1.11652 1.04222 3.13376 -1.05092 3.09737 -1.09428 1.00423 -0.96913 1.12241 -3.06227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.006815 0.002128 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.860359e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 3 4 5 6 9 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 10 2.2253 2.2253 1.8932 1.8926 1.855 1.8932 1.8926 1.855 1.1039 1.1055 1.1031 1.1029 1.1054 1.1039 1.1031 1.1039 1.1055 1.103 1.1054 1.1039 1.2473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 5 6 2 2 2 7 7 8 3 3 3 11 11 12 3 3 3 14 14 15 4 4 4 17 17 18 4 4 4 20 20 21 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 5 6 9 6 9 9 7 8 10 8 10 10 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 106.3897 106.6159 106.3478 115.1716 111.06 110.6801 106.3888 106.6162 106.346 115.172 111.0613 110.6804 110.3606 110.444 110.671 108.5913 108.2861 108.4174 110.5462 110.4586 110.4331 108.2938 108.3751 108.665 110.671 110.3601 110.4444 108.2861 108.4175 108.5914 110.5463 110.4588 110.433 108.2935 108.3752 108.6648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 3 4 3 9 10 9 10 9 10 14 17 14 -1 -1 -2 179.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8819 180.3512 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 1 1 1 5 5 5 6 6 6 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 2 2 2 8 8 8 10 10 10 2 2 2 7 7 7 10 10 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 2 7 8 2 7 8 2 7 8 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -132.892 111.4781 -17.8332 111.4783 -4.1516 -133.4629 -17.8327 -133.4627 97.2261 60.6407 -179.2758 -59.2085 -57.2357 62.8478 -177.0849 175.9588 -63.9577 56.1097 59.7726 179.6142 -60.1539 177.5219 -62.6364 57.5954 -55.4798 64.3619 -175.4063 -59.216 60.6328 -179.2837 -177.0924 -57.2437 62.8398 56.1003 175.949 -63.9675 59.7666 179.6081 -60.1602 177.5153 -62.6431 57.5885 -55.484 64.3575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.1411999999999 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:22ClClSiSiCCCCC2C2HHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3;s4s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425814 0.000000 2.057643 5.890019 0.000000 5.881875 2.060982 4.920891 0.000000 3.165789 7.237246 1.858667 5.859085 0.000000 3.166113 6.533145 1.858806 5.856123 3.061269 0.000000 7.237312 3.165586 5.867485 1.862663 6.594708 6.469558 0.000000 6.540463 3.166067 5.870897 1.862853 6.476978 7.174039 3.061202 0.000000 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0.18023 -0.23187 -0.27668 -0.30177 0.29072 0.01282 0.03335 0.00134 -0.83274 -0.18208 -0.63571 0.63161 -0.31281 -0.18206 0.09199 0.20899 -0.10188 -0.06880 0.38720 -0.09823 0.03161 0.14837 -0.03725 -0.02573 -0.36331 -0.47026 0.47071 0.54376 0.38060 -0.82759 0.30040 -0.44303 -0.05631 -1.21617 0.71837 -1.04117 -0.22546 1.20813 -0.34476 -1.03739 -0.16435 -0.33935 -0.39841 -0.72860 -0.69426 0.06911 -0.07366 -0.03402 0.14547 0.13893 -0.07279 -0.14992 0.04414 -0.02000 0.00110 -0.06059 -0.06115 0.02491 0.05500 0.04973 -0.02973 -0.00942 -0.05285 -0.06676 0.00877 -0.13355 -0.07079 -0.03072 0.00816 0.00894 -0.00501 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74380 1.22408 0.97365 1.01233 1.06359 0.97834 1.79904 1.79216 1.79851 0.22760 0.22776 0.22756 0.87548 0.79180 0.86957 0.93595 0.82113 0.92602 0.74380 1.22408 0.97364 1.01235 1.06345 0.97824 1.79899 1.79217 1.79851 0.22762 0.22778 0.22758 0.87462 0.79172 0.86941 0.93634 0.82258 0.92723 0.74955 1.22057 0.89567 1.08538 0.84256 0.32289 1.97437 1.97340 1.97840 0.00995 0.00948 0.00791 0.44780 0.43785 0.48599 0.19980 0.12162 0.20572 0.74955 1.22057 0.89564 1.08544 0.84244 0.32193 1.97466 1.97328 1.97827 0.00982 0.00955 0.00797 0.45042 0.43638 0.48489 0.19676 0.12394 0.20776 1.17410 0.81444 0.70746 0.81335 0.92612 0.92928 0.93327 0.23669 0.22973 0.24195 1.17410 0.81444 0.70753 0.81337 0.92602 0.92672 0.93624 0.23426 0.23453 0.23758 1.17411 0.81444 0.70743 0.81312 0.92572 0.92845 0.93260 0.23695 0.22997 0.24187 1.17411 0.81444 0.70748 0.81317 0.92559 0.92615 0.93523 0.23449 0.23415 0.23819 1.17465 0.81343 0.73844 0.73664 1.00355 0.76537 0.76975 -0.11770 0.19592 0.18940 1.17464 0.81343 0.73804 0.74310 1.00498 0.76788 0.77184 -0.11387 0.19808 0.19139 0.50439 0.23436 0.50489 0.24770 0.50449 0.23073 0.50413 0.22754 0.50485 0.24771 0.50452 0.23540 0.50465 0.23140 0.50451 0.23456 0.50506 0.24840 0.50425 0.22827 0.50500 0.24845 0.50461 0.23572 -0.1029 4.4633 0.0074 4.4645 -86.4625 -94.7599 -88.9209 0.0020 -7.3355 -0.0037 3.5852 -4.7121 1.1268 0.0020 -7.3355 -0.0037 -1.1868 64.1053 0.0619 -0.2228 61.2651 0.0432 -0.2397 19.7490 -0.0748 11.2100 -4187.7835 -787.2448 -634.8263 -0.1320 -150.0976 0.0959 -0.0064 -74.8770 0.0063 -902.3232 -826.5565 -235.1029 -0.1120 -47.3194 -0.0708 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.1411999999999 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:22ClClSiSiCCCCC2C2HHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3;s4s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.334521 0.000000 2.225317 5.974081 0.000000 5.974064 2.225322 4.957001 0.000000 3.303626 7.060757 1.893234 5.925574 0.000000 3.307967 6.268472 1.892601 5.882019 3.195983 0.000000 7.060781 3.303614 5.925621 1.893236 6.361647 7.095877 0.000000 6.268392 3.307980 5.881967 1.892604 7.095793 6.801737 3.195994 0.000000 3.273688 4.300573 1.855040 3.102196 3.090237 3.082665 4.181048 4.156484 0.000000 4.300603 3.273653 3.102198 1.855038 4.181000 4.156510 3.090261 3.082672 1.247269 0.000000 3.450010 8.065382 2.501421 6.978857 1.103867 3.403932 7.462025 8.070454 4.038386 5.195065 0.000000 4.301781 6.820500 2.503679 5.915736 1.105453 3.449733 6.191975 7.318185 3.342739 4.287072 1.794055 0.000000 3.440683 7.248305 2.505107 5.827919 1.103088 4.130798 6.045506 6.919978 3.281376 4.213271 1.788698 1.791465 0.000000 3.449576 6.004961 2.502731 5.752211 4.129819 1.102949 7.195803 6.439879 3.264997 4.169209 4.392388 4.444780 4.957103 0.000000 4.305304 5.959812 2.503268 5.873025 3.448137 1.105404 6.978748 7.023320 3.337367 4.264618 3.746973 3.339564 4.445909 1.789918 0.000000 3.451791 7.371022 2.501841 6.941319 3.407721 1.103875 8.107415 7.807754 4.032863 5.175240 3.248184 3.754370 4.394549 1.789594 1.794849 0.000000 7.248260 3.440740 5.827904 2.505110 6.045425 6.920022 1.103090 4.130812 4.213250 3.281333 7.144989 5.696594 5.796256 7.147609 6.658318 7.911535 0.000000 8.065419 3.449909 6.978888 2.501416 7.462016 8.070502 1.103867 3.403997 5.195094 4.038394 8.563165 7.267722 7.145078 8.099451 7.920896 9.107092 1.788699 0.000000 6.820611 4.301777 5.915890 2.503688 6.192101 7.318364 1.105454 3.449689 4.287234 3.342858 7.267871 6.138263 5.696792 7.481258 7.322243 8.263546 1.791468 1.794056 0.000000 6.004958 3.449535 5.752210 2.502737 7.195777 6.439913 4.129829 1.102952 4.169224 3.265042 8.099464 7.481140 7.147621 5.919053 6.725824 7.423340 4.957116 4.392411 4.444776 0.000000 5.959625 4.305318 5.872885 2.503274 6.978594 7.023221 3.448207 1.105404 4.264540 3.337342 7.920785 7.322002 6.658202 6.725698 7.369243 7.959166 4.445941 3.747154 3.339579 1.789917 0.000000 7.370937 3.451864 6.941280 2.501842 8.107328 7.807793 3.407680 1.103874 5.175222 4.032869 9.107038 8.263366 7.911478 7.423349 7.959317 8.835982 4.394554 3.248198 3.754215 1.789597 1.794847 0.000000 1.0913401 0.2671214 0.2563723 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= 150 150 150 150 150 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 22820 LenC2= 4327 LenP2D= 12844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.70D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1733.75821332541 -1733.89285848609 -0.134645160686 -1734.15783604900 -0.264977562903 -1734.16100393887 -0.003167889874 -1734.16450676796 -0.003502829089 -1734.16456656703 -0.000059799073 -1734.16470717573 -0.000140608693 -1734.16477366753 -0.000066491806 -1734.16477379630 -0.000000128768 -1734.16477383619 -0.000000039895 -1734.16477389149 -0.000000055300 -1734.16477389350 -0.000000002007 -1734.16477389362 -0.000000000121 -1734.16477389366 -0.000000000038 -1734.16477389 14 1.729173157101e+03 -5.782283344156e+03 1.483029896303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.04773740e-02 1.75601169e+00 2.91268135e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 14 14 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.015403143 -0.044379690 -0.022323364 0.014896453 -0.043465875 0.021825276 0.022042922 0.033417758 0.017186900 -0.016316154 0.033459244 -0.017377514 0.000309572 0.005731103 -0.006623624 0.000548201 -0.001921268 0.008343161 -0.001303114 0.004696650 0.005904465 -0.001408668 -0.001935945 -0.007091145 -0.096343105 0.000988444 0.001598465 0.092747793 0.000928065 -0.001437536 -0.006369274 -0.001247655 0.000339608 0.002354493 0.006288037 0.002823415 0.001588889 0.000359939 -0.006245102 0.001832673 -0.004713813 0.003849064 0.002408706 0.006003804 0.003337247 -0.006541658 -0.000529303 -0.001070788 -0.001534677 0.000460013 0.006314866 0.006363038 -0.001329482 -0.000376478 -0.002282879 0.006404853 -0.002737092 -0.001740409 -0.004659914 -0.003958159 -0.002335412 0.005980878 -0.003454360 0.006485750 -0.000535843 0.001172693 0.096343105 0.020443746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1734.18645859391 -1734.18649069488 -0.000032100973 -1734.18669707610 -0.000206381218 -1734.18669719671 -0.000000120607 -1734.18669719798 -0.000000001271 -1734.18669727360 -0.000000075624 -1734.18669727759 -0.000000003985 -1734.18669727770 -0.000000000114 -1734.18669727772 -0.000000000018 -1734.18669728 9 1.728278680713e+03 -5.736930020051e+03 1.460930676720e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.677587 -100.677585 -65.509393 -65.509391 -9.917502 -9.916096 -9.898315 -9.898315 -9.896988 -9.896987 -9.156885 -9.156883 -6.979841 -6.979839 -6.970287 -6.970285 -6.970165 -6.970163 -5.128324 -5.128313 -3.541970 -3.541969 -3.538098 -3.538076 -3.536144 -3.536142 -0.732970 -0.731780 -0.687318 -0.660499 -0.654792 -0.638001 -0.637977 -0.518307 -0.475580 -0.403014 -0.394705 -0.387925 -0.387133 -0.374324 -0.373508 -0.371395 -0.370986 -0.358347 -0.334941 -0.323394 -0.321649 -0.316993 -0.315031 -0.271298 -0.265207 -0.260055 -0.258515 -0.254940 -0.254410 -0.076080 -0.057339 -0.006796 0.017456 0.043138 0.049864 0.053413 0.078025 0.085709 0.095804 0.107628 0.112776 0.131207 0.136034 0.152480 0.153699 0.156283 0.166332 0.171816 0.174605 0.181395 0.185313 0.190076 0.232579 0.238487 0.242085 0.249645 0.257558 0.266879 0.267465 0.274864 0.280212 0.283046 0.318760 0.345881 0.347821 0.351445 0.372695 0.395856 0.405633 0.464708 0.464938 0.495494 0.527579 0.551474 0.564664 0.615516 0.629597 0.663134 0.686386 0.720638 0.732813 0.749537 0.754814 0.819408 0.819545 0.830097 0.866157 0.867518 0.872761 0.884308 0.886118 1.014209 1.015010 1.065411 1.066346 1.070215 1.075048 1.083702 1.092365 1.110020 1.113079 1.136272 1.162792 1.297277 4.803839 4.817834 4.915596 4.949383 4.957407 5.014202 5.461408 5.507679 5.910722 5.912775 5.919226 5.921905 5.947720 5.948220 8.677991 8.678639 22.435854 22.565181 22.567559 22.570139 22.570584 22.893040 142.789282 142.856746 217.550969 217.551651 137.017029 137.017029 92.155637 92.155761 15.946506 15.956061 15.955550 15.955562 15.955518 15.955527 21.397460 21.397460 20.481575 20.481576 20.495512 20.495512 20.495649 20.495651 13.060260 13.060274 12.096743 12.096855 12.096754 12.098725 12.099864 12.099971 2.841719 2.918206 1.891456 1.497511 1.480725 1.332660 1.332980 1.644458 1.717294 1.341416 1.106759 0.991960 0.982317 0.987363 0.988146 0.964982 0.969493 1.345526 1.517283 1.698612 1.441540 1.701912 1.406098 1.712536 1.754685 2.197176 2.211766 1.890761 1.751984 1.663942 1.475717 2.303953 2.084804 1.244146 1.945982 1.185028 1.254741 1.073179 1.207356 1.767733 1.079144 0.938012 0.882613 1.053940 1.158338 1.078134 1.161851 1.303509 1.306368 1.096365 1.091985 1.298545 1.421230 1.446846 1.328524 1.466912 1.451070 1.484940 1.508967 1.549059 1.588806 1.356531 1.578750 1.249473 2.041880 1.297726 1.681589 1.657048 2.000920 2.332957 2.346547 2.289746 2.253526 2.187279 2.094367 2.799480 2.039283 2.736719 2.892848 3.234628 3.223713 3.112856 3.028567 3.675080 3.174066 3.505848 2.850472 2.845246 3.159228 3.346202 2.753685 2.650628 2.645921 2.657735 2.588170 2.592925 2.572944 2.764432 2.695861 2.581096 2.581427 2.691777 2.580900 3.548323 9.849741 9.732836 9.740471 9.690666 9.692760 9.780728 21.837828 22.030715 16.512707 16.512245 16.504743 16.504041 16.581040 16.580225 34.756366 34.753352 57.361416 57.396915 57.397051 57.392585 57.392947 57.446999 369.733883 369.808806 561.718557 561.719423 1.728278680713D+03 PT1498.400S 2017-06-15T14:40:40.000+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 Cl Cl Si Si C C C C C C H H H H H H H H H H H H -0.288353 -0.290119 1.031102 1.030737 -1.006390 -1.004782 -1.004646 -1.002996 -0.269453 -0.289502 0.261257 0.247410 0.264780 0.268333 0.247436 0.260078 0.263949 0.260935 0.246542 0.267477 0.246542 0.259664 0.00000 -9.91610 -9.89832 -9.89831 -9.89699 -9.89699 -9.15688 -9.15688 -6.97984 -6.97984 -6.97029 -6.97029 -6.97017 -6.97016 -5.12832 -5.12831 -3.54197 -3.54197 -3.53810 -3.53808 -3.53614 -3.53614 -0.73297 -0.73178 -0.68732 -0.66050 -0.65479 -0.63800 -0.63798 -0.51831 -0.47558 -0.40301 -0.39470 -0.38793 -0.38713 -0.37432 -0.37351 -0.37140 -0.37099 -0.35835 -0.33494 -0.32339 -0.32165 -0.31699 -0.31503 -0.27130 -0.26521 -0.26006 -0.25851 -0.25494 -0.25441 -0.07608 -0.05734 -0.00680 0.01746 0.04314 0.04986 0.05341 0.07802 0.08571 0.09580 0.10763 0.11278 0.13121 0.13603 0.15248 0.15370 0.15628 0.16633 0.17182 0.17460 0.18140 0.18531 0.19008 0.23258 0.23849 0.24209 0.24965 0.25756 0.26688 0.26746 0.27486 0.28021 0.28305 0.31876 0.34588 0.34782 0.35145 0.37269 0.39586 0.40563 0.46471 0.46494 0.49549 0.52758 0.55147 0.56466 0.61552 0.62960 0.66313 0.68639 0.72064 0.73281 0.74954 0.75481 0.81941 0.81955 0.83010 0.86616 0.86752 0.87276 0.88431 0.88612 1.01421 1.01501 1.06541 1.06635 1.07022 1.07505 1.08370 1.09236 1.11002 1.11308 1.13627 1.16279 1.29728 4.80384 4.81783 4.91560 4.94938 4.95741 5.01420 5.46141 5.50768 5.91072 5.91277 5.91923 5.92191 5.94772 5.94822 8.67799 8.67864 22.43585 22.56518 22.56756 22.57014 22.57058 22.89304 142.78928 142.85675 217.55097 217.55165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74382 1.22406 0.97384 1.01278 1.06649 0.96519 1.79947 1.79861 1.78989 0.22823 0.22821 0.22879 0.87336 0.86311 0.75161 0.97142 0.95713 0.82868 0.74382 1.22406 0.97384 1.01278 1.06649 0.96519 1.79948 1.79860 1.78990 0.22823 0.22821 0.22879 0.87336 0.86291 0.75180 0.97143 0.95690 0.82890 0.74957 1.22053 0.89640 1.08539 0.83553 0.39478 1.97434 1.97756 1.97011 0.01034 0.00855 0.01158 0.43953 0.47528 0.38974 0.17632 0.20553 0.17022 0.74957 1.22053 0.89640 1.08539 0.83553 0.39478 1.97434 1.97755 1.97013 0.01034 0.00856 0.01157 0.43953 0.47513 0.38990 0.17632 0.20546 0.17029 1.17415 0.81447 0.70657 0.82513 0.92324 0.91547 0.92188 0.23885 0.23987 0.23063 1.17415 0.81447 0.70682 0.82530 0.92308 0.92393 0.91414 0.23617 0.24511 0.22404 1.17415 0.81447 0.70657 0.82513 0.92324 0.91545 0.92189 0.23885 0.23983 0.23066 1.17415 0.81447 0.70682 0.82530 0.92308 0.92394 0.91412 0.23617 0.24510 0.22405 1.17470 0.81350 0.74650 0.74357 0.98707 0.76025 0.75324 -0.10548 0.20182 0.20313 1.17470 0.81350 0.74650 0.74357 0.98707 0.76027 0.75322 -0.10548 0.20186 0.20309 0.50084 0.23845 0.50026 0.25320 0.50050 0.23281 0.50017 0.22975 0.50002 0.25164 0.50083 0.23975 0.50050 0.23281 0.50084 0.23845 0.50026 0.25321 0.50017 0.22975 0.50002 0.25163 0.50083 0.23976 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 Cl Cl Si Si C C C C C C H H H H H H H H H H H H -0.304697 -0.304700 1.008675 1.008678 -0.990243 -0.987202 -0.990242 -0.987202 -0.278294 -0.278303 0.260708 0.246531 0.266690 0.270077 0.248344 0.259414 0.266688 0.260711 0.246530 0.270079 0.248344 0.259413 0.00000 6.26734193e-05 9.61048499e-01 7.36365659e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 2.4427 0.0019 2.4427 -85.0130 -86.9743 -99.6557 0.0182 -18.0426 0.0136 5.5347 3.5734 -9.1081 0.0182 -18.0426 0.0136 -0.3506 -51.5761 -0.2324 -0.1406 6.3108 -0.1029 -0.1473 -9.8147 -0.0882 9.6834 -4146.5339 -681.7708 -978.3512 0.5727 -503.9288 0.3441 0.0920 -409.9217 0.1508 -812.0490 -966.0725 -268.8373 0.1799 -114.7245 0.2011 0 -1734.1866973 5.554E-9 6.92E-6 4.1149036,2.6567101,-6.7716137,0.0135469,-13.4142538,0.0100942 C01 [X(C6H12Cl2Si2)] 0.0000627 0.9610485 0.0007364 @ 0.000005302 -0.000003674 -0.000007064 -0.000004363 -0.000003516 0.000006686 0.000007139 0.000010184 -0.000000768 -0.000006321 0.000010139 0.000003807 0.000004099 0.000005502 -0.000009365 -0.000007346 0.000004663 0.000013414 -0.000005318 0.000004925 0.000009129 0.000006049 0.000005040 -0.000013577 -0.000018068 0.000003026 0.000000228 0.000017466 0.000002404 -0.000002895 -0.000001583 0.000001549 -0.000008798 -0.000004230 -0.000002887 -0.000004058 -0.000001624 -0.000007224 -0.000001701 -0.000005598 -0.000003006 -0.000012147 0.000001435 -0.000010915 -0.000006654 -0.000002086 0.000003351 -0.000008480 0.000002160 -0.000006983 0.000001411 0.000001956 0.000001412 0.000008564 0.000003745 -0.000003079 0.000004433 0.000005758 -0.000002768 0.000012032 -0.000001310 -0.000011038 0.000007093 0.000002742 0.000002895 0.000008713 199.1411999999999 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:22ClClSiSiCCCCC2C2HHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3;s4s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000087480 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H12Cl2Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.1411999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:22ClClSiSiCCCCC2C2HHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3;s4s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-890.inp" -scrdir="/scratch/" chk=000087480-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 000087480 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 28 28 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 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 3 3 0 0 0 0 0 0 0 0 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 (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| 0.000079 0.000027 0.082424 0.036639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.024252e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.5339755278 156 336 156 55 55 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 22 22 22 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 0 199.1411999999999 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:22ClClSiSiCCCCC2C2HHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3;s4s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.334521 0.000000 2.225316 5.974081 0.000000 5.974064 2.225322 4.957000 0.000000 3.303625 7.060757 1.893234 5.925573 0.000000 3.307967 6.268473 1.892600 5.882019 3.195982 0.000000 7.060782 3.303614 5.925621 1.893236 6.361647 7.095877 0.000000 6.268392 3.307979 5.881966 1.892604 7.095792 6.801738 3.195994 0.000000 3.273687 4.300574 1.855040 3.102195 3.090236 3.082666 4.181048 4.156484 0.000000 4.300603 3.273653 3.102198 1.855038 4.180999 4.156510 3.090261 3.082672 1.247269 0.000000 3.450010 8.065382 2.501422 6.978857 1.103868 3.403931 7.462026 8.070454 4.038386 5.195065 0.000000 4.301781 6.820500 2.503679 5.915735 1.105453 3.449733 6.191974 7.318185 3.342739 4.287071 1.794055 0.000000 3.440683 7.248305 2.505107 5.827919 1.103089 4.130798 6.045506 6.919979 3.281376 4.213271 1.788698 1.791465 0.000000 3.449576 6.004961 2.502730 5.752210 4.129818 1.102950 7.195802 6.439878 3.264997 4.169209 4.392388 4.444780 4.957104 0.000000 4.305304 5.959812 2.503268 5.873025 3.448137 1.105403 6.978749 7.023321 3.337368 4.264618 3.746973 3.339564 4.445910 1.789917 0.000000 3.451791 7.371022 2.501841 6.941319 3.407721 1.103874 8.107416 7.807754 4.032864 5.175240 3.248183 3.754369 4.394550 1.789595 1.794849 0.000000 7.248261 3.440740 5.827905 2.505110 6.045426 6.920023 1.103090 4.130812 4.213251 3.281334 7.144990 5.696594 5.796256 7.147609 6.658319 7.911536 0.000000 8.065420 3.449908 6.978888 2.501416 7.462016 8.070502 1.103868 3.403996 5.195094 4.038394 8.563165 7.267722 7.145078 8.099450 7.920896 9.107093 1.788699 0.000000 6.820611 4.301777 5.915890 2.503687 6.192101 7.318364 1.105453 3.449689 4.287234 3.342858 7.267872 6.138263 5.696793 7.481258 7.322243 8.263546 1.791467 1.794056 0.000000 6.004958 3.449536 5.752210 2.502738 7.195777 6.439914 4.129830 1.102952 4.169224 3.265042 8.099465 7.481140 7.147621 5.919053 6.725825 7.423341 4.957117 4.392411 4.444777 0.000000 5.959625 4.305317 5.872885 2.503274 6.978594 7.023222 3.448207 1.105404 4.264540 3.337342 7.920786 7.322001 6.658202 6.725698 7.369243 7.959167 4.445941 3.747154 3.339579 1.789917 0.000000 7.370937 3.451864 6.941279 2.501843 8.107328 7.807794 3.407681 1.103874 5.175221 4.032870 9.107038 8.263365 7.911478 7.423348 7.959317 8.835982 4.394554 3.248198 3.754215 1.789597 1.794846 0.000000 C6H12Cl2Si2 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 0 199.1411999999999 AuxInfo=1/0/N:5,6,7,8,9,10,1,2,3,4/E:(1,2,3,4)(5,6)(7,8)(9,10)/CRV:5.2,6.2/rA:22ClClSiSiCCCCC2C2HHHHHHHHHHHH/rB:;s1;s2;s3;s3;s4;s4;s3;s4s9;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0913402 0.2671214 0.2563723 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= 5050 NPrTT= 22820 LenC2= 4327 LenP2D= 12844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.70D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 149 149 149 149 149 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1733.81185379386 -1733.93245252744 -0.120598733580 -1734.17921143673 -0.246758909294 -1734.18163508207 -0.002423645338 -1734.18656834483 -0.004933262755 -1734.18658693860 -0.000018593779 -1734.18659250544 -0.000005566838 -1734.18672220733 -0.000129701888 -1734.18672235903 -0.000000151693 -1734.18672208834 0.000000270684 -1734.18672241600 -0.000000327664 -1734.18672243407 -0.000000018062 -1734.18672243423 -0.000000000162 -1734.18672243424 -0.000000000010 -1734.18672243 14 1.728278642367e+03 -5.736929855290e+03 1.460930514960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929923. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.05D-15 1.45D-09 XBig12= 2.54D+02 8.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.05D-15 1.45D-09 XBig12= 8.69D+01 2.12D+00. 66 vectors produced by pass 2 Test12= 8.05D-15 1.45D-09 XBig12= 2.78D-01 9.24D-02. 66 vectors produced by pass 3 Test12= 8.05D-15 1.45D-09 XBig12= 1.10D-04 1.41D-03. 37 vectors produced by pass 4 Test12= 8.05D-15 1.45D-09 XBig12= 1.75D-08 1.81D-05. 3 vectors produced by pass 5 Test12= 8.05D-15 1.45D-09 XBig12= 4.17D-12 2.37D-07. 1 vectors produced by pass 6 Test12= 8.05D-15 1.45D-09 XBig12= 5.96D-16 2.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 305 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.525 -0.093 121.061 0.000 0.000 110.553 269.622 -11.991 203.026 0.001 0.000 166.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT606.600S 2017-06-15T14:43:18.000+02:00 -100.67759 -100.67759 -65.50939 -65.50939 -9.91750 -9.91609 -9.89832 -9.89832 -9.89699 -9.89699 -9.15689 -9.15689 -6.97985 -6.97984 -6.97029 -6.97029 -6.97017 -6.97017 -5.12833 -5.12831 -3.54197 -3.54197 -3.53810 -3.53808 -3.53615 -3.53614 -0.73297 -0.73178 -0.68732 -0.66050 -0.65479 -0.63800 -0.63798 -0.51831 -0.47558 -0.40302 -0.39471 -0.38793 -0.38714 -0.37432 -0.37351 -0.37140 -0.37099 -0.35835 -0.33494 -0.32339 -0.32165 -0.31699 -0.31503 -0.27130 -0.26521 -0.26006 -0.25851 -0.25495 -0.25441 -0.07607 -0.05734 -0.00680 0.01745 0.04313 0.04986 0.05341 0.07802 0.08573 0.09580 0.10762 0.11277 0.13121 0.13603 0.15248 0.15370 0.15628 0.16634 0.17181 0.17461 0.18140 0.18532 0.19008 0.23258 0.23848 0.24208 0.24965 0.25755 0.26687 0.26746 0.27486 0.28022 0.28305 0.31879 0.34589 0.34782 0.35145 0.37271 0.39587 0.40564 0.46474 0.46495 0.49549 0.52759 0.55148 0.56464 0.61550 0.62960 0.66311 0.68636 0.72062 0.73276 0.74952 0.75477 0.81942 0.81956 0.83011 0.86616 0.86752 0.87276 0.88431 0.88615 1.01421 1.01501 1.06541 1.06635 1.07022 1.07504 1.08371 1.09237 1.11002 1.11308 1.13626 1.16280 1.29730 4.80385 4.81784 4.91560 4.94938 4.95740 5.01420 5.46141 5.50768 5.91070 5.91276 5.91923 5.92191 5.94773 5.94823 8.67800 8.67864 22.43586 22.56518 22.56755 22.57014 22.57058 22.89305 142.78928 142.85674 217.55097 217.55165 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 Cl Cl Si Si C C C C C C H H H H H H H H H H H H -0.304691 -0.304692 1.008582 1.008581 -0.990177 -0.987248 -0.990176 -0.987248 -0.278251 -0.278257 0.260706 0.246521 0.266682 0.270086 0.248364 0.259428 0.266681 0.260709 0.246520 0.270088 0.248364 0.259427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl Cl Si Si C C C C C C -0.304691 -0.304692 1.008582 1.008581 -0.216268 -0.209369 -0.216266 -0.209369 -0.278251 -0.278257 0.00000 -1.73260301e-05 3.96380027e-05 9.60967720e-01 1.69524591e+02 -9.28196118e-02 1.21060905e+02 4.90848369e-04 -5.98219572e-07 1.10552639e+02 0.0033 0.0036 0.0038 5.0279 5.7241 10.9638 12.7742 38.1191 43.5395 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 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