Gaussian 09 GINC-KIMIK2020 CBGUSER 000070435 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 64.1176 0 1 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14SiCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17579.inp" -scrdir="/scratch/" chk=000070435.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 000070435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 28 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 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 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 11 12 13 14 1.8605 1.8606 1.8608 1.4848 1.0941 1.0942 1.0942 1.0942 1.0942 1.0942 1.0941 1.0942 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 110.6787 110.6522 108.2603 110.6518 108.2515 108.2491 110.9923 110.9129 110.9119 107.9794 107.9759 107.9377 110.9941 110.9157 110.9076 107.9792 107.973 107.9406 110.9039 110.9074 110.9905 107.937 107.9856 107.9865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 -61.5174 58.5195 178.4507 61.5159 -178.4472 -58.516 179.99 -59.973 59.9582 61.5107 -178.4496 -58.5158 -61.5228 58.5169 178.4507 -179.9915 -59.9518 59.982 58.512 178.4333 -61.5256 -178.4391 -58.5178 61.5233 -59.969 59.9523 179.9934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 100 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 14 14 14 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= 1176 NPrTT= 5366 LenC2= 1171 LenP2D= 4164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.16D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Using GEDIIS/GDIIS optimizer. local minimum Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01287 0.01288 0.01290 0.04413 0.05465 0.05466 0.06076 0.06077 0.06079 0.06079 0.06081 0.06081 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16059 0.16918 0.16922 0.17795 0.21482 0.21863 0.21872 0.34100 0.34330 0.34331 0.34333 0.34335 0.34337 0.34337 0.34338 0.34339 RFO step: Lambda=-6.13410030D-05 EMin= 1.28655607D-02 1 2 3 0.00240550 0.00001250 0.00000000 0.00001053 0.00000435 0.00000435 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 3.60895 3.60881 3.60934 2.86805 2.08938 2.08821 2.08818 2.08930 2.08821 2.08825 2.08824 2.08817 2.08946 1.93177 1.93154 1.88927 1.93131 1.88925 1.88918 1.94311 1.94399 1.94381 1.87692 1.87692 1.87568 1.94286 1.94388 1.94411 1.87703 1.87688 1.87567 1.94417 1.94354 1.94338 1.87557 1.87683 1.87693 -1.07399 1.02081 3.11452 1.07369 -3.11469 -1.02099 3.14133 -1.04705 1.04665 1.07380 -3.11469 -1.02087 -1.07402 1.02068 3.11450 -3.14152 -1.04682 1.04700 1.02110 3.11461 -1.07389 -3.11414 -1.02063 1.07406 -1.04659 1.04691 -3.14158 0.00128 0.00128 0.00126 -0.00003 0.00035 0.00037 0.00038 0.00035 0.00037 0.00036 0.00037 0.00038 0.00035 -0.00008 -0.00004 0.00006 -0.00009 0.00009 0.00006 -0.00048 -0.00063 -0.00064 0.00059 0.00060 0.00068 -0.00050 -0.00063 -0.00062 0.00060 0.00060 0.00066 -0.00062 -0.00065 -0.00046 0.00067 0.00058 0.00059 0.00010 0.00010 0.00010 -0.00010 -0.00010 -0.00010 0.00000 0.00000 0.00000 -0.00008 -0.00009 -0.00009 0.00008 0.00008 0.00008 0.00000 0.00000 0.00000 0.00010 0.00010 0.00009 -0.00009 -0.00009 -0.00010 0.00001 0.00000 0.00000 0.00443 0.00442 0.00443 0.00296 0.00104 0.00098 0.00098 0.00103 0.00098 0.00098 0.00098 0.00097 0.00104 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00028 0.00039 0.00038 -0.00037 -0.00036 -0.00039 0.00027 0.00038 0.00040 -0.00036 -0.00036 -0.00039 0.00041 0.00037 0.00030 -0.00039 -0.00038 -0.00037 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 0.00003 0.00001 0.00268 0.00266 0.00259 -0.00245 0.00023 0.00036 0.00037 0.00025 0.00035 0.00033 0.00034 0.00039 0.00023 -0.00168 -0.00145 0.00166 -0.00175 0.00182 0.00164 -0.00335 -0.00445 -0.00445 0.00416 0.00421 0.00470 -0.00349 -0.00439 -0.00432 0.00417 0.00420 0.00465 -0.00436 -0.00453 -0.00323 0.00467 0.00416 0.00411 0.00222 0.00222 0.00216 -0.00218 -0.00219 -0.00225 -0.00002 -0.00003 -0.00009 -0.00229 -0.00233 -0.00233 0.00194 0.00190 0.00190 -0.00014 -0.00018 -0.00018 0.00249 0.00239 0.00235 -0.00188 -0.00197 -0.00201 0.00031 0.00022 0.00018 0.00712 0.00708 0.00702 0.00051 0.00127 0.00133 0.00134 0.00128 0.00133 0.00130 0.00132 0.00137 0.00127 -0.00168 -0.00144 0.00165 -0.00175 0.00181 0.00163 -0.00308 -0.00407 -0.00408 0.00379 0.00384 0.00431 -0.00323 -0.00402 -0.00393 0.00380 0.00383 0.00425 -0.00396 -0.00417 -0.00294 0.00426 0.00378 0.00373 0.00221 0.00219 0.00216 -0.00218 -0.00220 -0.00223 -0.00003 -0.00005 -0.00008 -0.00228 -0.00234 -0.00231 0.00193 0.00187 0.00190 -0.00015 -0.00021 -0.00018 0.00248 0.00241 0.00235 -0.00187 -0.00194 -0.00200 0.00032 0.00025 0.00018 3.61607 3.61589 3.61636 2.86856 2.09064 2.08954 2.08952 2.09058 2.08954 2.08955 2.08956 2.08954 2.09073 1.93009 1.93010 1.89092 1.92956 1.89107 1.89081 1.94003 1.93992 1.93973 1.88071 1.88076 1.87999 1.93963 1.93987 1.94018 1.88083 1.88071 1.87992 1.94021 1.93937 1.94044 1.87984 1.88060 1.88066 -1.07179 1.02300 3.11668 1.07151 -3.11689 -1.02322 3.14130 -1.04709 1.04658 1.07151 -3.11703 -1.02318 -1.07209 1.02254 3.11640 3.14152 -1.04703 1.04683 1.02358 3.11702 -1.07154 -3.11601 -1.02257 1.07206 -1.04628 1.04716 -3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001283 0.000447 0.006627 0.002407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.788016e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 2 2 3 3 3 4 4 4 2 3 4 5 6 7 8 9 10 11 12 13 14 1.9098 1.9097 1.91 1.5177 1.1057 1.105 1.105 1.1056 1.105 1.1051 1.105 1.105 1.1057 -DE/DX = 0.0013|-DE/DX = 0.0013|-DE/DX = 0.0013|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 1 6 6 7 1 1 1 9 9 10 1 1 1 12 12 13 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 110.6822 110.6693 108.2469 110.6559 108.2461 108.2418 111.332 111.3824 111.3721 107.5397 107.5393 107.4686 111.3176 111.3763 111.3891 107.5457 107.5374 107.4682 111.3926 111.3568 111.3473 107.4624 107.5343 107.54 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = 0.0006|-DE/DX = 0.0006 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 3 3 3 4 4 4 5 5 5 2 2 2 4 4 4 5 5 5 2 2 2 3 3 3 5 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 -61.5351 58.4884 178.4488 61.5178 -178.4587 -58.4982 179.985 -59.9915 59.9689 61.5239 -178.4588 -58.4915 -61.5368 58.4805 178.4478 180.0043 -59.9784 59.9889 58.5048 178.4539 -61.5291 -178.427 -58.4779 61.5391 -59.9655 59.9836 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.1176 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14SiCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 1.860530 0.000000 1.860642 3.060793 0.000000 1.860778 3.060415 3.060500 0.000000 1.484800 2.719813 2.719761 2.719836 0.000000 2.473314 1.094149 3.292899 3.292381 3.646722 0.000000 2.472286 1.094201 3.267111 4.010928 2.994834 1.770181 0.000000 2.472256 1.094178 4.011153 3.266545 2.994701 1.770123 1.769737 0.000000 2.473441 3.292895 1.094151 3.292557 3.646710 3.151473 3.590374 4.297297 0.000000 2.472403 4.011157 1.094171 3.266700 2.994638 4.297292 4.265699 4.865453 1.770156 0.000000 2.472329 3.267030 1.094220 4.010978 2.994752 3.590337 3.096078 4.265623 1.770127 1.769778 0.000000 2.472346 3.266430 4.010849 1.094140 2.994641 3.589609 4.265123 3.095252 4.296962 4.265237 4.865281 0.000000 2.472441 4.010841 3.266621 1.094207 2.994603 4.296893 4.865325 4.265132 3.589923 3.095515 4.265303 1.769702 0.000000 2.473516 3.292488 3.292535 1.094149 3.646747 3.150868 4.296985 3.589863 3.151019 3.589957 4.297007 1.770202 1.770266 0.000000 5.3925277 5.3912099 3.1768166 -3.45280 -3.45200 -3.45200 -0.64838 -0.61127 -0.61124 -0.42858 -0.37304 -0.36183 -0.36181 -0.34452 -0.34450 -0.33483 -0.26602 -0.26402 -0.26396 0.06505 0.06510 0.07330 0.12127 0.12991 0.12995 0.13514 0.18829 0.19304 0.19305 0.20376 0.20376 0.21910 0.25342 0.26928 0.26929 0.28069 0.28070 0.30703 0.34857 0.34858 0.38947 0.39938 0.50341 0.50349 0.53150 0.85198 0.90444 0.90447 1.00123 1.03621 1.03623 1.08947 1.09785 1.09793 1.10107 1.15562 1.15564 1.21246 4.91987 4.98831 4.98842 5.56150 22.59720 22.61320 22.61322 142.90837 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 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 -65.41553 -9.86127 -9.86126 -9.86125 -5.04228 -3.45280 -3.45200 -3.45200 -0.64838 -0.61127 -0.61124 -0.42858 -0.37304 -0.36183 -0.36181 -0.34452 -0.34450 -0.33483 -0.26602 -0.26402 -0.26396 0.06505 0.06510 0.07330 0.12127 0.12991 0.12995 0.13514 0.18829 0.19304 0.19305 0.20376 0.20376 0.21910 0.25342 0.26928 0.26929 0.28069 0.28070 0.30703 0.34857 0.34858 0.38947 0.39938 0.50341 0.50349 0.53150 0.85198 0.90444 0.90447 1.00123 1.03621 1.03623 1.08947 1.09785 1.09793 1.10107 1.15562 1.15564 1.21246 4.91987 4.98831 4.98842 5.56150 22.59720 22.61320 22.61322 142.90837 0.40235 0.00000 0.00000 0.00000 -0.11258 -0.00003 0.00000 0.00000 0.01321 0.00000 0.00000 0.02319 0.00355 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00165 -0.00001 0.00001 0.00001 0.00000 0.00399 0.00944 0.00006 -0.00002 0.02125 -0.00690 0.00000 -0.00002 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-0.22161 -0.05103 0.00879 -0.14453 -0.04333 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74951 1.22062 0.89498 1.08709 0.79368 0.38427 1.97681 1.97680 1.97690 0.00960 0.00961 0.00890 0.44935 0.44929 0.46881 0.11864 0.11873 0.27126 1.17411 0.81446 0.70565 0.81638 0.93886 0.92958 0.91609 0.25624 0.24902 0.23116 1.17411 0.81446 0.70564 0.81639 0.94930 0.91911 0.91607 0.26439 0.24090 0.23118 1.17411 0.81446 0.70564 0.81634 0.91447 0.95391 0.91605 0.23728 0.26799 0.23118 0.50603 0.59785 0.50687 0.25616 0.50685 0.25108 0.50686 0.25105 0.50688 0.25617 0.50686 0.25105 0.50685 0.25110 0.50688 0.25107 0.50685 0.25111 0.50688 0.25619 -0.0003 0.0009 0.5596 0.5596 -35.2772 -35.2795 -36.3014 -0.0009 0.0001 0.0005 0.3422 0.3398 -0.6820 -0.0009 0.0001 0.0005 -1.8283 3.8287 16.3337 1.8269 -3.8256 0.3273 -0.0006 -0.0016 0.3263 0.0003 -298.8802 -298.8276 -108.3991 -0.0022 0.1149 -0.0038 -0.2329 0.0003 0.0036 -99.6178 -66.9388 -66.9292 0.2416 -0.1138 -0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.1176 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14SiCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 1.909774 0.000000 1.909698 3.141716 0.000000 1.909982 3.141705 3.141388 0.000000 1.517705 2.786712 2.786634 2.786802 0.000000 2.530996 1.105652 3.378998 3.378747 3.725012 0.000000 2.531240 1.105035 3.354407 4.104849 3.070031 1.783249 0.000000 2.531089 1.105018 4.104680 3.354206 3.069698 1.783231 1.781927 0.000000 2.530700 3.378649 1.105608 3.378289 3.724778 3.244733 3.679472 4.395277 0.000000 2.531088 4.104745 1.105034 3.353751 3.069755 4.395632 4.365496 4.974219 1.783282 0.000000 2.531278 3.354528 1.105056 4.104671 3.070041 3.679918 3.192945 4.365533 1.783205 1.781953 0.000000 2.531579 3.354642 4.104640 1.105049 3.070090 3.679771 4.365785 3.192871 4.395178 4.364884 4.974569 0.000000 2.531069 4.104583 3.353480 1.105014 3.069649 4.395324 4.974246 4.365144 3.678641 3.191474 4.364699 1.781864 0.000000 2.531423 3.379139 3.378861 1.105693 3.725270 3.244971 4.395876 3.679764 3.244523 3.679316 4.395721 1.783232 1.783269 0.000000 5.1321334 5.1310135 3.0179819 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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= 1176 NPrTT= 5366 LenC2= 1171 LenP2D= 4146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.92D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -409.233044532522 -409.312590677172 -0.079546144650 -409.470916988047 -0.158326310875 -409.471543419652 -0.000626431604 -409.471801059656 -0.000257640004 -409.471802833506 -0.000001773850 -409.471855390238 -0.000052556732 -409.471855418844 -0.000000028606 -409.471855419224 -0.000000000380 -409.471855420605 -0.000000001381 -409.471855420691 -0.000000000086 -409.471855420691 0.000000000000 -409.471855421 12 4.081647242212e+02 -1.319336255370e+03 3.255197914224e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676679. IVT= 33266 IEndB= 33266 NGot= 939524096 MDV= 936737800 LenX= 936737800 LenY= 936732735 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16869549e-04 3.48255883e-04 2.20182000e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 6 6 6 1 1 1 1 1 1 1 1 1 1 0.000085984 -0.000037360 -0.007994686 -0.007312016 0.005855275 0.002500243 0.008633831 0.003436901 0.002501599 -0.001344053 -0.009155030 0.002456299 -0.000010677 0.000009416 -0.011418562 -0.001175779 0.000932086 0.007578462 -0.000253956 0.007095769 -0.001784837 -0.006963832 -0.001348419 -0.001808214 0.001366561 0.000536587 0.007553112 0.006277581 -0.003343427 -0.001805854 0.002345483 0.006702237 -0.001785809 -0.006052610 -0.003820978 -0.001799595 0.004645126 -0.005336837 -0.001791085 -0.000241644 -0.001526221 0.007598929 0.011418562 0.004815593 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -409.475167918168 -409.475241423013 -0.000073504845 -409.475806808783 -0.000565385770 -409.475889211226 -0.000082402444 -409.475889785340 -0.000000574113 -409.475983735215 -0.000093949875 -409.475983781738 -0.000000046523 -409.475983780499 0.000000001239 -409.475983784828 -0.000000004329 -409.475983784870 -0.000000000041 -409.475983784875 -0.000000000006 -409.475983784872 0.000000000003 -409.475983785 12 4.078094192010e+02 -1.311074936584e+03 3.215676646315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=3676679. IVT= 33266 IEndB= 33266 NGot= 939524096 MDV= 936737800 LenX= 936737800 LenY= 936732735 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= 2346 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 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 -65.428134 -9.868649 -9.868647 -9.868640 -5.050970 -3.461711 -3.460932 -3.460931 -0.639763 -0.607393 -0.607371 -0.427754 -0.367018 -0.356832 -0.356813 -0.341534 -0.341515 -0.333158 -0.266399 -0.263503 -0.263472 0.058325 0.058372 0.067609 0.107559 0.125403 0.126474 0.126507 0.185192 0.186366 0.186391 0.197540 0.197568 0.210414 0.253232 0.267466 0.267480 0.281018 0.281033 0.300994 0.355747 0.355785 0.390805 0.404132 0.482703 0.482795 0.519339 0.856422 0.894817 0.894872 0.982160 1.024768 1.024782 1.081306 1.083804 1.083870 1.092256 1.137296 1.137351 1.199123 4.903678 4.960289 4.960420 5.536807 22.589223 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-0.28550 0.47559 0.68970 -0.00125 -0.16464 0.28558 0.75465 -0.01328 -0.00699 0.00097 0.03364 0.00487 -0.01576 -0.01613 0.00623 0.00023 0.00349 0.00012 -0.00039 0.00348 0.00077 -0.00407 -0.00140 0.00895 -0.00074 0.01284 -0.04064 0.08447 0.02601 0.01224 -0.01855 0.15635 0.00010 0.11540 -0.01223 -0.04744 -0.41618 0.05162 0.19025 0.35653 -0.65952 0.58180 0.06604 1.14089 0.17005 0.15590 -1.09694 -1.58570 0.00038 0.22412 0.15185 0.05587 0.00782 0.09191 -0.63070 -0.02236 0.51000 0.28306 -0.00061 0.68937 -0.10822 -0.47204 -0.81445 0.57827 0.71007 0.53511 -0.22120 1.42790 0.53262 -0.93865 -1.36084 0.00242 0.02154 -0.03585 -1.10201 -0.03607 0.28852 -0.04023 -0.20956 -0.05651 0.09798 0.10040 -0.04065 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 H 1S 2S 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 H 1S|2S|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74952 1.22061 0.89517 1.08719 0.79462 0.41663 1.97556 1.97556 1.97604 0.01022 0.01022 0.00938 0.43950 0.43944 0.45854 0.12699 0.12707 0.27354 1.17418 0.81449 0.70405 0.82789 0.92334 0.91725 0.90794 0.26067 0.25229 0.23505 1.17418 0.81449 0.70405 0.82789 0.93023 0.91038 0.90796 0.27008 0.24288 0.23503 1.17418 0.81449 0.70404 0.82790 0.90732 0.93321 0.90790 0.23867 0.27430 0.23508 0.49453 0.60579 0.50300 0.26270 0.50322 0.25767 0.50323 0.25765 0.50302 0.26268 0.50322 0.25767 0.50321 0.25767 0.50322 0.25768 0.50323 0.25768 0.50299 0.26274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si C C C H H H H H H H H H H 1.014183 -1.017137 -1.017171 -1.017089 -0.100319 0.234294 0.239114 0.239126 0.234302 0.239114 0.239116 0.239106 0.239083 0.234279 0.00000 9.74875209e-05 1.08937562e-04 2.22157664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0002 0.0003 0.5647 0.5647 -35.2855 -35.2858 -36.5088 -0.0001 -0.0006 0.0001 0.4079 0.4076 -0.8154 -0.0001 -0.0006 0.0001 -1.6422 3.4409 16.9131 1.6442 -3.4452 0.6758 0.0002 -0.0031 0.6783 0.0007 -311.7336 -311.7243 -111.6889 0.0163 0.1804 0.0264 -0.3739 0.0007 0.0055 -103.9030 -69.9587 -69.9559 0.3800 -0.1810 0.0049 0 -409.4759838 3.514E-9 8.153E-4 0.3032573,0.3030045,-0.6062617,-0.0001001,-0.0004232,0.0000535 C01 [X(C3H10Si1)] 0.0000975 0.0001089 0.2221577 @ -0.000004877 -0.000021379 -0.002002659 -0.001820304 0.001465854 0.001065193 0.002166662 0.000859992 0.001052427 -0.000351603 -0.002266130 0.001051542 -0.000009440 0.000001857 0.000029719 0.000404809 -0.000318922 0.000375589 0.000592698 0.000190520 -0.000385027 -0.000051157 -0.000615053 -0.000395811 -0.000490971 -0.000195189 0.000385439 -0.000129161 -0.000603132 -0.000380720 -0.000494888 0.000338875 -0.000381150 -0.000452329 0.000408792 -0.000394317 0.000570832 0.000260865 -0.000392453 0.000069729 0.000493050 0.000372227 64.1176 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14SiCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000070435 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H10Si)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 64.1176 0 1 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14SiCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22684.inp" -scrdir="/scratch/" chk=000070435-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 28 12 12 12 1 1 1 1 1 1 1 1 1 1 27.9769284 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 0 0 0 0 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 (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| 0.002251 0.000814 0.020433 0.007734 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.638956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 172.2218599579 68 148 68 21 21 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.1176 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14SiCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 1.909774 0.000000 1.909699 3.141716 0.000000 1.909983 3.141705 3.141389 0.000000 1.517704 2.786712 2.786633 2.786801 0.000000 2.530996 1.105651 3.378998 3.378747 3.725011 0.000000 2.531240 1.105035 3.354407 4.104850 3.070030 1.783249 0.000000 2.531088 1.105018 4.104681 3.354205 3.069698 1.783231 1.781927 0.000000 2.530701 3.378649 1.105608 3.378290 3.724778 3.244733 3.679473 4.395277 0.000000 2.531089 4.104745 1.105034 3.353751 3.069754 4.395632 4.365497 4.974219 1.783282 0.000000 2.531277 3.354528 1.105056 4.104670 3.070040 3.679918 3.192945 4.365533 1.783205 1.781953 0.000000 2.531580 3.354642 4.104640 1.105049 3.070091 3.679771 4.365785 3.192870 4.395178 4.364885 4.974568 0.000000 2.531070 4.104583 3.353481 1.105014 3.069650 4.395324 4.974247 4.365144 3.678642 3.191475 4.364699 1.781864 0.000000 2.531424 3.379139 3.378862 1.105694 3.725270 3.244971 4.395876 3.679764 3.244524 3.679316 4.395720 1.783232 1.783269 0.000000 C3H10Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 64.1176 AuxInfo=1/0/N:2,3,4,1/E:(1,2,3)/rA:14SiCCCHHHHHHHHHH/rB:s1;s1;s1;s1;s2;s2;s2;s3;s3;s3;s4;s4;s4;/rC:;;;;;;;;;;;;;; 5.1321325 5.1310129 3.0179816 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= 1176 NPrTT= 5366 LenC2= 1171 LenP2D= 4146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 68 RedAO= T EigKep= 6.92D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 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= 68 68 68 68 68 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -409.250270184672 -409.322022943988 -0.071752759316 -409.475089192617 -0.153066248629 -409.475623220116 -0.000534027499 -409.475883693091 -0.000260472975 -409.475885981885 -0.000002288794 -409.475886136928 -0.000000155043 -409.475992776898 -0.000106639970 -409.475992817389 -0.000000040491 -409.475992817181 0.000000000208 -409.475992819868 -0.000000002687 -409.475992819967 -0.000000000100 -409.475992819972 -0.000000000005 -409.475992820 13 4.078093753100e+02 -1.311074840747e+03 3.215676126588e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=3676931. IVT= 33518 IEndB= 33518 NGot= 4160749568 MDV= 4157963020 LenX= 4157963020 LenY= 4157957955 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= 2346 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 4160749356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3650775. 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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.19D-15 2.22D-09 XBig12= 5.43D+01 4.31D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.19D-15 2.22D-09 XBig12= 1.07D+00 2.44D-01. 42 vectors produced by pass 2 Test12= 2.19D-15 2.22D-09 XBig12= 4.81D-04 5.87D-03. 39 vectors produced by pass 3 Test12= 2.19D-15 2.22D-09 XBig12= 3.96D-08 3.18D-05. 8 vectors produced by pass 4 Test12= 2.19D-15 2.22D-09 XBig12= 1.05D-12 2.61D-07. 1 vectors produced by pass 5 Test12= 2.19D-15 2.22D-09 XBig12= 8.48D-17 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 174 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 60.268 0.000 60.263 0.000 0.003 51.424 87.530 0.001 87.530 -0.002 0.007 84.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT101.800S Fri Jun 9 05:01:27 2017 -65.42813 -9.86865 -9.86865 -9.86865 -5.05097 -3.46171 -3.46093 -3.46093 -0.63977 -0.60740 -0.60737 -0.42776 -0.36702 -0.35684 -0.35681 -0.34154 -0.34151 -0.33316 -0.26640 -0.26351 -0.26347 0.05833 0.05837 0.06761 0.10756 0.12540 0.12646 0.12649 0.18519 0.18637 0.18639 0.19754 0.19757 0.21042 0.25323 0.26746 0.26747 0.28101 0.28103 0.30099 0.35574 0.35579 0.39081 0.40414 0.48271 0.48279 0.51933 0.85641 0.89482 0.89488 0.98216 1.02477 1.02478 1.08131 1.08380 1.08387 1.09226 1.13729 1.13735 1.19913 4.90368 4.96029 4.96042 5.53681 22.58922 22.59725 22.59728 142.87587 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si C C C H H H H H H H H H H 1.014300 -1.017225 -1.017207 -1.017117 -0.100350 0.234300 0.239128 0.239137 0.234316 0.239122 0.239126 0.239103 0.239087 0.234280 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 Si C C C 0.913950 -0.304660 -0.304643 -0.304648 0.00000 4.53041855e-05 1.81014301e-04 -2.22136250e-01 6.02677024e+01 2.02386315e-05 6.02630228e+01 -2.58835428e-04 2.87794289e-03 5.14237507e+01 -39.6861 -35.2135 -25.6545 -0.0019 -0.0003 0.0007 70.7258 101.6257 112.4697 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 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 69.9559 100.6680 111.8173 192.6185 195.7863 227.4586 602.9911 640.6065 641.1258 704.6443 705.3888 738.5985 887.8919 888.3643 920.1295 924.8198 925.3340 1301.1948 1302.1932 1315.2250 1445.4262 1449.0085 1449.6512 1457.8559 1458.4134 1464.5637 2079.8980 2985.6519 2985.9337 2986.7463 3084.3253 3084.8045 3086.7597 3088.2429 3089.5980 3089.6649 1.0128 1.0375 1.0389 2.3946 2.3841 2.5093 3.8681 1.0444 1.0439 3.6765 3.6785 1.1685 1.2493 1.2523 1.4827 1.4389 1.4402 1.2029 1.2026 1.1900 1.0553 1.0533 1.0533 1.0485 1.0485 1.0459 1.0405 1.0350 1.0350 1.0348 1.0981 1.0981 1.0971 1.0984 1.0975 1.0975 0.0029 0.0062 0.0077 0.0523 0.0538 0.0765 0.8286 0.2525 0.2528 1.0755 1.0784 0.3756 0.5803 0.5823 0.7396 0.7251 0.7265 1.2000 1.2015 1.2128 1.2990 1.3031 1.3041 1.3130 1.3140 1.3218 2.6519 5.4359 5.4369 5.4390 6.1549 6.1568 6.1588 6.1719 6.1726 6.1729 0.0005 0.0012 0.0019 0.6107 0.6265 0.9703 0.8009 12.8189 13.0096 9.0188 8.7352 0.0063 0.0610 0.1618 88.8970 180.8295 181.4714 43.0007 43.1605 9.5640 0.0095 0.6760 0.6764 10.0595 9.9286 21.5338 147.2153 21.5417 20.8506 6.3784 1.5855 2.0638 52.7713 0.0469 29.9915 30.3745 14 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.29 -0.01 0.07 -0.13 0.22 -0.07 -0.13 -0.24 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