Gaussian 09 GINC-KIMIK2124 CBGUSER 000074393 EM64L-G09RevD.01 6-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 135.0236 0 1 AuxInfo=1/0/N:5,6,4,2,1,3/E:(1,2)/rA:14ClClSiCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8997.inp" -scrdir="/scratch/" chk=000074393.chk nprocshared=8 mem=31GB #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 000074393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 28 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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 2 3 3 3 4 4 5 5 5 6 6 6 3 4 4 5 6 7 8 9 10 11 12 13 14 2.0604 1.7767 1.8506 1.86 1.8599 1.0935 1.0936 1.0943 1.0944 1.0943 1.0944 1.0944 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 107.2871 107.294 107.3017 111.8587 111.8759 110.937 109.2315 107.5309 107.7333 111.8755 111.9748 108.3142 111.0602 111.0035 111.1653 107.9035 107.8677 107.6873 111.0468 111.0653 111.0553 107.9201 107.7505 107.8531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 5 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 6 6 6 6 6 6 6 6 6 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 176.4977 57.5611 -64.2518 59.0909 -59.8457 178.3414 -66.0765 174.9869 53.174 -62.5088 57.5378 177.3816 54.8939 174.9405 -65.2157 -179.4213 -59.3746 60.4691 -58.4942 61.6057 -178.3733 -175.9112 -55.8113 64.2096 58.4136 178.5135 -61.4656 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2080 NPrTT= 9192 LenC2= 1971 LenP2D= 6264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 5.22D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00835 0.01312 0.03073 0.04912 0.05789 0.06186 0.06241 0.06247 0.06514 0.06645 0.08435 0.13948 0.15103 0.15848 0.15993 0.16000 0.16000 0.16002 0.16221 0.17986 0.18322 0.19355 0.21911 0.22058 0.22507 0.23170 0.29420 0.34271 0.34312 0.34315 0.34323 0.34333 0.34401 0.34433 0.35906 RFO step: Lambda=-3.61898815D-08. 1 2 3 0.00186428 0.00000271 0.00000000 0.00000268 0.00000058 0.00000058 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 4.21788 3.59844 3.61646 3.57726 3.57731 2.07977 2.07970 2.08552 2.08611 2.08886 2.08613 2.08556 2.08880 1.78984 1.87074 1.86957 1.95602 1.95646 2.00377 1.88270 1.85147 1.85207 1.97473 1.97530 1.91869 1.93722 1.93183 1.92221 1.88653 1.89160 1.89320 1.93142 1.93645 1.92307 1.88661 1.89339 1.89167 -3.13725 1.10351 -1.09376 1.14510 -0.89732 -3.09459 -1.13760 3.10317 0.90590 -0.97587 1.11900 -3.07076 0.97485 3.06971 -1.12005 -3.05003 -0.95517 1.13826 -1.11606 0.97813 3.07317 -3.06633 -0.97214 1.12291 0.95876 3.05295 -1.13519 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00008 0.00028 -0.00022 -0.00023 -0.00022 0.00004 0.00005 -0.00003 -0.00005 0.00006 -0.00005 -0.00002 0.00006 -0.00081 0.00054 0.00041 0.00018 0.00005 -0.00037 0.00038 0.00002 -0.00011 0.00003 -0.00007 -0.00024 0.00038 0.00025 -0.00035 0.00011 -0.00028 -0.00011 0.00024 0.00034 -0.00027 0.00008 -0.00013 -0.00028 -0.00096 -0.00125 -0.00090 -0.00122 -0.00151 -0.00116 -0.00091 -0.00120 -0.00084 0.00351 0.00406 0.00384 0.00294 0.00349 0.00327 0.00285 0.00340 0.00319 -0.00155 -0.00106 -0.00137 -0.00084 -0.00036 -0.00067 -0.00082 -0.00033 -0.00064 -0.00015 -0.00011 0.00005 0.00008 0.00009 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00004 0.00002 0.00001 0.00006 0.00000 -0.00004 0.00008 0.00000 -0.00008 0.00002 0.00002 -0.00003 0.00000 -0.00008 0.00008 -0.00009 -0.00005 0.00005 -0.00002 0.00010 0.00001 -0.00004 -0.00007 0.00006 -0.00003 -0.00001 0.00010 -0.00058 -0.00062 -0.00065 -0.00064 -0.00068 -0.00072 -0.00060 -0.00063 -0.00067 0.00069 0.00057 0.00058 0.00079 0.00068 0.00069 0.00079 0.00068 0.00069 0.00018 0.00006 0.00018 0.00013 0.00001 0.00013 0.00009 -0.00003 0.00009 -0.00007 0.00018 -0.00017 -0.00015 -0.00013 0.00001 0.00003 -0.00002 -0.00001 0.00006 -0.00001 -0.00001 0.00007 -0.00075 0.00053 0.00036 0.00026 0.00006 -0.00045 0.00040 0.00004 -0.00015 0.00003 -0.00015 -0.00016 0.00030 0.00020 -0.00030 0.00008 -0.00018 -0.00011 0.00020 0.00027 -0.00021 0.00005 -0.00013 -0.00018 -0.00154 -0.00187 -0.00155 -0.00186 -0.00219 -0.00187 -0.00151 -0.00184 -0.00151 0.00420 0.00463 0.00443 0.00374 0.00417 0.00397 0.00364 0.00408 0.00388 -0.00137 -0.00101 -0.00120 -0.00071 -0.00035 -0.00054 -0.00072 -0.00036 -0.00055 4.21782 3.59862 3.61629 3.57712 3.57719 2.07978 2.07972 2.08550 2.08610 2.08892 2.08612 2.08555 2.08887 1.78909 1.87128 1.86993 1.95628 1.95651 2.00332 1.88310 1.85151 1.85193 1.97476 1.97515 1.91853 1.93752 1.93203 1.92191 1.88661 1.89142 1.89309 1.93161 1.93672 1.92286 1.88666 1.89325 1.89149 -3.13880 1.10164 -1.09530 1.14323 -0.89952 -3.09646 -1.13910 3.10133 0.90439 -0.97167 1.12363 -3.06633 0.97858 3.07388 -1.11608 -3.04639 -0.95109 1.14213 -1.11744 0.97712 3.07198 -3.06705 -0.97249 1.12237 0.95804 3.05260 -1.13573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000012 0.006256 0.001864 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.820869e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 3 4 4 5 5 5 6 6 6 3 4 4 5 6 7 8 9 10 11 12 13 14 2.232 1.9042 1.9137 1.893 1.893 1.1006 1.1005 1.1036 1.1039 1.1054 1.1039 1.1036 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 4 4 5 2 2 2 3 3 7 3 3 3 9 9 10 3 3 3 12 12 13 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 5 6 5 6 6 3 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 102.55 107.1857 107.1183 112.0718 112.0968 114.8078 107.8705 106.0815 106.1161 113.1435 113.1763 109.9327 110.9945 110.6854 110.1345 108.09 108.3808 108.4726 110.662 110.9505 110.1837 108.0947 108.4831 108.3847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 5 5 6 6 6 1 1 1 4 4 4 6 6 6 1 1 1 4 4 4 5 5 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 6 6 6 6 6 6 6 6 2 7 8 2 7 8 2 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 -179.7513 63.2266 -62.6676 65.6093 -51.4128 -177.307 -65.1795 177.7984 51.9042 -55.913 64.1139 -175.9416 55.8545 175.8814 -64.1741 -174.754 -54.7272 65.2173 -63.9458 56.0425 176.0799 -175.6879 -55.6996 64.3378 54.9331 174.9213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 135.0236 AuxInfo=1/0/N:5,6,4,2,1,3/E:(1,2)/rA:14ClClSiCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.750175 0.000000 2.060439 2.957628 0.000000 3.152229 1.776685 1.850649 0.000000 3.159661 3.550449 1.859977 3.073692 0.000000 3.159748 3.637935 1.859889 3.073932 3.064480 0.000000 3.316260 2.350092 2.475648 1.093549 3.309962 4.025835 0.000000 3.378586 2.352926 2.477015 1.093623 4.028030 3.260150 1.772977 0.000000 3.357176 3.837027 2.473796 3.260713 1.094255 4.015144 3.123231 4.279686 0.000000 3.311077 4.567336 2.473137 4.017591 1.094398 3.280416 4.288943 4.877116 1.769573 0.000000 4.140704 3.237584 2.475207 3.345100 1.094261 3.291798 3.685642 4.332963 1.769061 1.767145 0.000000 3.320431 4.632145 2.473607 4.018679 3.273279 1.094355 4.873892 4.257084 4.276014 3.113155 3.585923 0.000000 3.349076 3.977233 2.473893 3.268238 4.015213 1.094407 4.259776 3.077278 4.870054 4.277978 4.298351 1.769849 0.000000 4.140290 3.325324 2.473672 3.335413 3.298277 1.094287 4.347652 3.596528 4.299480 3.607684 3.152241 1.767843 1.769040 0.000000 2.8383769 1.0213943 0.9845645 -9.88173 -9.18546 -9.17008 -7.01115 -6.99724 -6.99685 -6.99213 -6.98337 -6.98312 -5.10716 -3.52123 -3.51546 -3.51477 -0.80593 -0.76369 -0.65762 -0.63283 -0.61473 -0.45876 -0.42381 -0.40593 -0.38913 -0.37933 -0.36738 -0.36076 -0.33802 -0.32207 -0.31054 -0.28319 -0.26511 -0.26427 -0.24947 -0.02195 0.03605 0.05324 0.06023 0.07336 0.11431 0.12948 0.14314 0.16330 0.16783 0.17076 0.19313 0.19767 0.23575 0.25065 0.25101 0.27307 0.27695 0.28951 0.30380 0.34027 0.38558 0.40620 0.45231 0.48413 0.49556 0.60157 0.62937 0.67726 0.72277 0.73407 0.73685 0.82385 0.85812 0.87554 0.88513 0.92125 1.03956 1.07998 1.09059 1.09400 1.09838 1.14890 1.15417 1.19748 4.81781 4.95516 4.96449 5.50649 5.88308 5.89363 5.90521 5.91558 5.91581 5.96925 8.66878 8.73847 22.54314 22.59004 22.59489 142.86169 217.54853 217.61892 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 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 -100.70495 -100.68790 -65.48155 -9.93873 -9.88234 -9.88173 -9.18546 -9.17008 -7.01115 -6.99724 -6.99685 -6.99213 -6.98337 -6.98312 -5.10716 -3.52123 -3.51546 -3.51477 -0.80593 -0.76369 -0.65762 -0.63283 -0.61473 -0.45876 -0.42381 -0.40593 -0.38913 -0.37933 -0.36738 -0.36076 -0.33802 -0.32207 -0.31054 -0.28319 -0.26511 -0.26427 -0.24947 -0.02195 0.03605 0.05324 0.06023 0.07336 0.11431 0.12948 0.14314 0.16330 0.16783 0.17076 0.19313 0.19767 0.23575 0.25065 0.25101 0.27307 0.27695 0.28951 0.30380 0.34027 0.38558 0.40620 0.45231 0.48413 0.49556 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-1.21015 -0.09727 -0.87051 1.50235 0.53017 -0.15270 -0.90635 0.01899 -0.28286 0.13366 -0.22323 -0.06299 0.05340 0.02798 0.00997 0.02682 -0.00283 -0.00581 -0.00410 0.02307 -0.08930 0.12253 -0.04367 -0.00176 -0.00013 0.00000 0.00001 -0.00003 -0.00005 -0.00043 0.00013 0.00003 0.00025 0.00000 0.00002 0.00006 0.00002 -0.00004 -0.00006 -0.00033 -0.00007 -0.00013 -0.00006 0.00351 0.01141 0.08356 -0.09601 -0.03607 -0.06228 0.04436 0.05567 0.11230 0.00048 -0.01370 -0.19810 -0.12840 0.06347 -0.02764 0.00664 -0.00644 -0.01361 0.02746 0.01708 -0.07430 0.01651 -0.04563 0.06995 -0.01138 -0.08322 -0.05432 0.00032 0.08079 0.05548 -0.06012 0.00556 -0.03029 0.00337 0.05674 -0.00918 0.01440 0.00175 0.06507 -0.06432 -0.06794 0.09347 -0.01214 0.02780 -0.08228 -0.04076 0.06952 0.05256 0.03544 0.05014 0.03869 0.05882 0.28538 -0.09027 0.12466 0.09733 -0.76265 0.02902 -0.72891 0.50310 0.01569 0.27810 0.52646 0.65896 0.00156 -0.00094 0.01174 0.02984 -0.00629 0.00050 -0.00375 0.00737 -0.00303 -0.00500 -0.01033 -0.01901 0.00297 0.00999 0.01930 0.00548 -0.00204 -0.00359 0.00000 -0.00002 0.00024 0.00040 0.00341 -0.00054 0.00017 -0.00052 -0.00004 -0.00039 -0.00022 -0.00031 0.00018 0.00070 0.00373 0.00124 -0.00177 -0.00326 0.00024 0.00049 0.00626 -0.00684 -0.01056 -0.03855 0.02063 0.04026 0.07199 0.00556 0.00762 -0.12857 -0.10014 0.05360 -0.04962 -0.01952 -0.01674 -0.00045 0.02330 0.03079 -0.24184 0.36261 -0.38126 0.11912 -0.72504 -0.70467 -0.73500 -0.36273 1.13302 1.01978 -1.08336 0.36996 0.00872 0.21288 -0.23342 0.02504 0.20431 0.28787 0.81595 0.00587 -0.27996 0.88443 -0.20739 0.56853 -0.66469 0.05100 0.12073 -0.03724 0.02679 -0.03810 0.12870 -0.77445 -0.40740 0.35985 0.70824 -0.74164 1.26526 0.11356 1.45873 -1.13626 -0.01440 -0.73108 -0.75459 -0.79709 -0.07327 0.20362 0.12648 -0.21595 0.00930 0.00052 0.04745 -0.08295 0.03311 0.05770 0.00929 0.04555 -0.02390 -0.08289 -0.12005 -0.04267 0.00165 0.00785 0.00001 0.00001 -0.00003 0.00015 -0.00043 -0.00004 0.00020 0.00025 -0.00006 -0.00007 -0.00002 0.00002 -0.00004 -0.00008 -0.00034 -0.00007 0.00001 -0.00015 0.00375 0.01117 0.08171 -0.09980 -0.03037 -0.05183 -0.00855 0.01630 -0.11430 0.15446 -0.12097 0.10353 0.00822 -0.03041 -0.12227 -0.01039 -0.02042 -0.03931 -0.01035 0.02239 -0.01255 0.00713 0.02552 -0.12292 0.00606 0.01077 0.07531 0.02055 0.05182 0.00494 0.06707 0.06903 -0.01407 0.00020 -0.06131 -0.04473 0.01145 0.00770 0.04216 -0.13008 -0.03928 -0.03985 -0.03001 0.05751 -0.02845 0.00189 0.08612 -0.07039 -0.00005 -0.01259 0.04442 -0.11692 0.21412 0.23794 -0.18881 0.21826 0.05790 0.57229 0.47267 -0.10249 0.82906 -0.57641 0.59503 0.37550 0.00386 0.01087 -0.00325 0.03022 0.00602 -0.00329 0.00684 0.00973 0.00820 -0.00522 -0.02357 -0.01393 -0.00528 0.01620 0.01342 0.00565 -0.00431 -0.00265 0.00000 -0.00002 0.00024 -0.00051 0.00339 0.00039 0.00009 -0.00050 0.00014 0.00045 0.00014 -0.00032 0.00056 0.00062 0.00371 0.00112 -0.00198 -0.00304 0.00050 0.00136 0.00448 -0.01188 0.00274 -0.03418 -0.01109 0.01697 -0.07869 0.09013 -0.08199 0.07322 0.00026 0.00212 -0.11222 0.01663 -0.01628 -0.05451 -0.00984 0.00834 -0.12700 0.28931 -0.17525 -0.68656 -0.65471 0.24118 1.10479 0.40334 0.96681 0.22348 1.15035 0.90298 -0.21927 0.23890 0.16383 -0.17441 0.10821 0.14379 -0.29712 -1.09277 -0.12030 -0.60857 -0.23421 0.61075 -0.56772 -0.00419 0.16205 0.00475 0.25537 -0.17302 0.13108 -0.58404 -0.35216 0.00136 0.95679 -0.97439 -0.13104 -1.26513 -0.71062 0.37910 -1.47553 1.10547 -0.80241 -0.20877 -0.07357 0.18203 0.15074 -0.21204 -0.04746 -0.01826 -0.01366 -0.09706 -0.04546 0.05617 0.01824 0.03900 0.01080 -0.11378 -0.09128 -0.04239 0.00184 0.00727 0.00000 0.00000 -0.00003 0.00015 -0.00044 0.00013 0.00009 -0.00005 -0.00005 0.00006 0.00014 -0.00005 0.00002 0.00003 -0.00038 0.00010 -0.00002 0.00001 0.00410 0.00926 0.08518 -0.09660 -0.03361 -0.05200 0.01581 -0.07942 -0.05316 -0.11842 0.18134 0.07270 0.07907 0.08748 0.01897 -0.03314 -0.01065 -0.05248 0.02665 -0.04108 0.08240 0.00837 -0.03074 0.03014 -0.04200 0.09852 -0.05558 0.03803 -0.04462 -0.06058 -0.04579 0.05746 0.05092 -0.02638 0.03188 -0.05623 0.05819 0.00686 -0.01491 -0.01928 -0.05785 -0.01089 -0.05622 0.04699 -0.09650 0.02516 -0.00005 0.12925 -0.07665 0.04009 -0.03769 0.04237 -0.14428 0.22649 0.02580 0.19903 -0.58232 -0.52931 0.71959 -0.55598 -0.51384 -0.10067 0.07023 0.65254 -0.02065 -0.00548 -0.00264 0.03245 -0.01952 -0.01143 -0.00261 -0.00107 -0.00193 -0.00096 -0.00745 0.00528 -0.00612 0.01095 0.01956 0.00625 -0.00127 0.00103 0.00000 0.00000 0.00024 -0.00067 0.00348 -0.00058 0.00014 0.00019 0.00011 -0.00043 -0.00068 0.00037 -0.00026 -0.00036 0.00370 0.00029 -0.00246 -0.00414 0.00406 -0.00151 0.00491 -0.00584 -0.00714 -0.02915 0.00438 -0.06043 -0.04174 -0.07712 0.11573 0.03771 0.04863 0.07453 0.01297 -0.06940 -0.06412 -0.06080 0.00598 -0.07390 0.14859 0.29182 -0.21440 -0.00980 -0.43897 0.86629 -0.64586 1.14149 -0.19605 -1.02629 -0.99079 1.14721 0.11401 -0.16624 0.23019 -0.42270 -0.04881 -0.43077 -0.31402 0.51720 -0.44266 -0.34544 -0.01040 0.76021 -0.54983 -0.02241 0.38152 0.16379 -0.01480 -0.06977 0.00578 -0.69356 0.06697 0.04259 0.76051 -0.92683 1.11417 0.93813 -1.26895 1.06683 0.95979 0.09867 0.50485 -0.87267 0.01736 0.25523 0.18720 -0.22282 0.08058 0.03481 0.01439 0.01046 0.01776 -0.00409 -0.00581 -0.00922 0.02194 -0.08827 -0.12391 -0.04367 -0.00185 -0.00110 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 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 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 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 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 0.74379 1.22409 0.97356 1.01247 1.06021 0.98277 1.79261 1.79673 1.80049 0.22789 0.22768 0.22759 0.79564 0.84706 0.89290 0.83973 0.90341 0.96263 0.74381 1.22406 0.97372 1.01215 1.08109 0.92413 1.78841 1.79677 1.80340 0.22863 0.22779 0.22760 0.73921 0.84759 0.92834 0.67179 0.82086 0.97353 0.74958 1.22050 0.89630 1.08470 0.84348 0.25631 1.97191 1.97578 1.97943 0.01054 0.00903 0.00773 0.41392 0.45461 0.49241 0.11022 0.18397 0.22136 1.17418 0.81422 0.70818 0.89400 0.82707 0.91954 0.97515 0.11917 0.19702 0.30596 1.17410 0.81444 0.70592 0.81371 0.92536 0.92815 0.93678 0.22880 0.23292 0.23763 1.17410 0.81444 0.70588 0.81364 0.92497 0.92940 0.93602 0.22907 0.23226 0.23639 0.50739 0.18992 0.50739 0.19212 0.50510 0.24146 0.50431 0.23890 0.50402 0.23990 0.50425 0.23865 0.50514 0.24180 0.50414 0.24111 0.4542 -0.7987 -0.0915 0.9234 -68.1256 -57.4449 -57.0502 4.2163 -0.0480 -0.1340 -7.2520 3.4287 3.8233 4.2163 -0.0480 -0.1340 0.9573 -17.9238 -0.8789 6.3843 -15.9148 0.0574 1.2025 -2.3568 0.1280 0.0051 -1025.5411 -358.4479 -313.4652 38.6800 0.8184 40.0237 -0.1269 -0.0123 -0.7452 -221.4248 -218.7523 -112.5958 -0.8360 -0.1245 12.8205 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.0236 AuxInfo=1/0/N:5,6,4,2,1,3/E:(1,2)/rA:14ClClSiCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.982663 0.000000 2.232007 3.086263 0.000000 3.240465 1.904212 1.913749 0.000000 3.325985 3.746542 1.893007 3.157299 0.000000 3.324576 3.741338 1.893033 3.157783 3.189698 0.000000 3.435214 2.449146 2.555251 1.100566 3.352051 4.123344 0.000000 3.430098 2.449616 2.555658 1.100528 4.123034 3.356742 1.802289 0.000000 3.440342 4.093583 2.509666 3.346765 1.103611 4.128363 3.169771 4.358318 0.000000 3.514058 4.745138 2.505686 4.108295 1.103922 3.382161 4.360448 4.980342 1.786951 0.000000 4.317568 3.384390 2.499181 3.402142 1.105377 3.456294 3.663582 4.417154 1.791414 1.792701 0.000000 3.510348 4.742060 2.505398 4.108363 3.383328 1.103933 4.980130 4.363240 4.369967 3.205417 3.741933 0.000000 3.439075 4.083492 2.509107 3.345447 4.128100 1.103631 4.358947 3.172620 4.961071 4.369739 4.459061 1.787029 0.000000 4.316871 3.380674 2.499857 3.404859 3.455610 1.105344 4.417762 3.672848 4.459515 3.738324 3.361380 1.792802 1.791448 0.000000 2.6081755 0.9368356 0.9003570 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= 97 97 97 97 97 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 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 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 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 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 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 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 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 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= 2080 NPrTT= 9192 LenC2= 1958 LenP2D= 6193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 6.32D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 97 97 97 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1328.06265378097 -1328.13216191196 -0.069508130996 -1328.27084904943 -0.138687137468 -1328.27401286890 -0.003163819471 -1328.27617683326 -0.002163964358 -1328.27621398455 -0.000037151292 -1328.27622645687 -0.000012472313 -1328.27629447822 -0.000068021356 -1328.27629461102 -0.000000132795 -1328.27629460911 0.000000001906 -1328.27629462088 -0.000000011770 -1328.27629462124 -0.000000000357 -1328.27629462127 -0.000000000036 -1328.27629462127 0.000000000008 -1328.27629462 14 1.324725013310e+03 -4.044855627427e+03 9.451815746636e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727415. IVT= 49978 IEndB= 49978 NGot= 4160749568 MDV= 4147945816 LenX= 4147945816 LenY= 4147935375 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78709942e-01 -3.14236463e-01 -3.60104475e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 14 6 6 6 1 1 1 1 1 1 1 1 -0.041644087 0.033349781 0.000017241 0.040506842 -0.025298051 0.001756230 0.017527697 -0.036213185 0.000801021 -0.015747510 0.031330329 -0.002175532 0.001424552 -0.001900034 0.007389639 0.001041672 -0.002310839 -0.007341343 -0.001265849 0.004948795 0.003268075 -0.001123732 0.004283800 -0.004042231 0.000012014 0.003195148 0.006376907 -0.005834942 -0.002824289 0.000049468 0.005627831 -0.004064976 0.000058560 -0.005687660 -0.002977179 0.000525793 -0.000590904 0.002728377 -0.006461480 0.005754075 -0.004247676 -0.000222350 0.041644087 0.014192980 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1328.29233071241 -1328.29234142155 -0.000010709133 -1328.29234138529 0.000000036260 -1328.29234144339 -0.000000058105 -1328.29234144400 -0.000000000606 -1328.29234144415 -0.000000000157 -1328.29234144414 0.000000000013 -1328.29234144 7 1.324062753032e+03 -4.008021882812e+03 9.272103139851e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727415. IVT= 49978 IEndB= 49978 NGot= 4160749568 MDV= 4147945816 LenX= 4147945816 LenY= 4147935375 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= 5050 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 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 -100.702553 -100.679120 -65.499820 -9.953783 -9.896380 -9.896320 -9.180823 -9.158396 -7.006810 -6.993030 -6.992570 -6.981055 -6.972019 -6.971761 -5.119605 -3.533771 -3.528588 -3.527646 -0.774310 -0.732250 -0.659570 -0.637010 -0.618275 -0.456266 -0.416622 -0.396777 -0.387104 -0.373741 -0.371342 -0.366673 -0.330127 -0.313748 -0.308924 -0.271112 -0.265045 -0.259713 -0.251722 -0.062300 -0.004355 0.031875 0.051395 0.053284 0.102378 0.121717 0.132559 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1.490774 1.507875 1.619684 1.178808 1.153185 2.125918 1.216952 2.494577 2.539522 2.592829 3.263385 3.184064 3.257278 3.248632 3.219190 3.245217 3.074719 3.397383 2.842600 3.163784 3.247488 2.706779 2.882029 2.560028 2.791050 2.604316 2.652450 2.633375 2.584646 9.870560 9.688778 9.684613 21.922481 16.518793 16.536386 16.546529 16.531405 16.509514 16.570939 34.743327 34.752855 57.394088 57.392344 57.396516 369.762048 561.689528 561.728026 1.324062753032D+03 PT403.800S Tue Jun 6 16:58:46 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Si C C C H H H H H H H H -0.311263 -0.012874 1.118225 -0.934499 -0.997816 -0.996166 0.302691 0.300486 0.253434 0.256788 0.256081 0.257103 0.253060 0.254750 0.00000 -9.89632 -9.18082 -9.15840 -7.00681 -6.99303 -6.99257 -6.98106 -6.97202 -6.97176 -5.11960 -3.53377 -3.52859 -3.52765 -0.77431 -0.73225 -0.65957 -0.63701 -0.61828 -0.45627 -0.41662 -0.39678 -0.38710 -0.37374 -0.37134 -0.36667 -0.33013 -0.31375 -0.30892 -0.27111 -0.26505 -0.25971 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0.11082 -0.09003 -0.04230 -0.00378 -0.00011 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 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 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 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 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 0.74381 1.22406 0.97378 1.01294 1.06370 0.97144 1.79222 1.79532 1.80048 0.22876 0.22854 0.22816 0.77990 0.81977 0.88617 0.86981 0.91988 0.98828 0.74384 1.22403 0.97409 1.01239 1.08150 0.93309 1.78734 1.79645 1.80324 0.22928 0.22829 0.22799 0.71823 0.83778 0.92196 0.70789 0.85612 0.99516 0.74962 1.22046 0.89719 1.08464 0.84064 0.32704 1.96896 1.97374 1.97871 0.01263 0.01035 0.00826 0.37022 0.42721 0.48426 0.15076 0.19249 0.20019 1.17441 0.81419 0.71413 0.90285 0.75856 0.88824 0.96977 0.13877 0.21308 0.28095 1.17414 0.81447 0.70527 0.82795 0.92205 0.92145 0.91975 0.22663 0.23215 0.24257 1.17414 0.81447 0.70528 0.82791 0.92210 0.92092 0.92020 0.22741 0.23274 0.24131 0.50402 0.20030 0.50402 0.20011 0.50071 0.24022 0.50049 0.24344 0.49916 0.24634 0.50049 0.24343 0.50070 0.24025 0.49916 0.24626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Si C C C H H H H H H H H -0.327021 -0.078674 1.102636 -0.854944 -0.986432 -0.986458 0.295673 0.295873 0.259074 0.256064 0.254501 0.256081 0.259046 0.254580 0.00000 2.00092984e-01 -5.43303366e-01 1.94898954e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5086 -1.3809 0.0495 1.4724 -70.2182 -57.6281 -56.5499 5.1581 0.1747 -0.0739 -8.7528 3.8373 4.9155 5.1581 0.1747 -0.0739 -0.8561 -20.6655 3.1621 6.9191 -18.5888 1.9024 0.2154 -3.6922 1.2442 0.0759 -1122.1022 -389.6466 -328.6311 53.1338 9.6061 55.7752 0.0554 8.6288 -0.0037 -241.4374 -235.8795 -119.4613 0.0775 2.5137 17.4659 0 -1328.2923414 7.94E-9 1.717E-5 -6.5074988,2.8529507,3.6545482,3.8349195,0.1299022,-0.0549374 C01 [X(C3H8Cl2Si1)] 0.200093 -0.5433034 0.0194899 @ 0.000025272 0.000005497 0.000006141 0.000035562 -0.000009869 -0.000001111 0.000008611 -0.000004968 0.000013125 -0.000067892 0.000008336 0.000002756 0.000001445 0.000006114 -0.000026334 -0.000023206 0.000016360 0.000024313 -0.000010680 0.000021958 -0.000022583 0.000008182 -0.000015272 -0.000021436 -0.000002066 0.000002224 0.000004119 0.000012873 -0.000007956 0.000001693 0.000012386 0.000014344 0.000015032 -0.000000165 -0.000008960 0.000006140 0.000001350 -0.000015592 -0.000001604 -0.000001671 -0.000012218 -0.000000250 135.0236 AuxInfo=1/0/N:5,6,4,2,1,3/E:(1,2)/rA:14ClClSiCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000074393 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H8Cl2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 135.0236 0 1 AuxInfo=1/0/N:5,6,4,2,1,3/E:(1,2)/rA:14ClClSiCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11367.inp" -scrdir="/scratch/" chk=000074393-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 000074393 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 35 28 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 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| 0.000068 0.000025 0.012512 0.003101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.540953e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 428.4564603503 100 212 100 37 37 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 0 135.0236 AuxInfo=1/0/N:5,6,4,2,1,3/E:(1,2)/rA:14ClClSiCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 0.000000 4.982664 0.000000 2.232008 3.086263 0.000000 3.240466 1.904212 1.913749 0.000000 3.325986 3.746542 1.893007 3.157299 0.000000 3.324576 3.741338 1.893033 3.157783 3.189699 0.000000 3.435214 2.449145 2.555250 1.100565 3.352051 4.123343 0.000000 3.430099 2.449616 2.555658 1.100528 4.123034 3.356741 1.802288 0.000000 3.440342 4.093583 2.509666 3.346765 1.103611 4.128363 3.169771 4.358318 0.000000 3.514058 4.745138 2.505686 4.108295 1.103922 3.382161 4.360448 4.980342 1.786951 0.000000 4.317568 3.384389 2.499181 3.402141 1.105377 3.456294 3.663582 4.417153 1.791414 1.792701 0.000000 3.510348 4.742060 2.505398 4.108363 3.383328 1.103934 4.980129 4.363240 4.369966 3.205416 3.741933 0.000000 3.439076 4.083492 2.509107 3.345448 4.128100 1.103631 4.358946 3.172620 4.961071 4.369739 4.459060 1.787029 0.000000 4.316871 3.380673 2.499857 3.404858 3.455610 1.105345 4.417761 3.672847 4.459515 3.738324 3.361379 1.792802 1.791448 0.000000 C3H8Cl2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 135.0236 AuxInfo=1/0/N:5,6,4,2,1,3/E:(1,2)/rA:14ClClSiCCCHHHHHHHH/rB:;s1;s2s3;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;; 2.6081753 0.9368355 0.9003570 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= 2080 NPrTT= 9192 LenC2= 1958 LenP2D= 6193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 6.32D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 97 97 97 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1328.09396834985 -1328.15580339303 -0.061835043177 -1328.28519304568 -0.129389652653 -1328.28723083126 -0.002037785576 -1328.29209355629 -0.004862725032 -1328.29216366360 -0.000070107310 -1328.29218663361 -0.000022970009 -1328.29218710390 -0.000000470298 -1328.29235839062 -0.000171286717 -1328.29235862267 -0.000000232052 -1328.29235860745 0.000000015224 -1328.29235863245 -0.000000025002 -1328.29235863289 -0.000000000441 -1328.29235863290 -0.000000000012 -1328.29235863291 -0.000000000001 -1328.29235863 15 1.324062569910e+03 -4.008021489509e+03 9.272101006156e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727579. IVT= 50142 IEndB= 50142 NGot= 4160749568 MDV= 4147945652 LenX= 4147945652 LenY= 4147935211 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= 5050 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= 4160749324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13696042. 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= 5050 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= 5.18D-15 2.22D-09 XBig12= 1.24D+02 5.43D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.18D-15 2.22D-09 XBig12= 1.30D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 5.18D-15 2.22D-09 XBig12= 1.45D-01 5.99D-02. 42 vectors produced by pass 3 Test12= 5.18D-15 2.22D-09 XBig12= 1.71D-04 2.78D-03. 24 vectors produced by pass 4 Test12= 5.18D-15 2.22D-09 XBig12= 5.74D-08 3.71D-05. 4 vectors produced by pass 5 Test12= 5.18D-15 2.22D-09 XBig12= 2.16D-12 2.12D-07. 1 vectors produced by pass 6 Test12= 5.18D-15 2.22D-09 XBig12= 1.40D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 197 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.252 8.224 66.527 0.044 0.019 62.607 157.411 27.749 104.760 0.136 0.070 90.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT158.700S Tue Jun 6 16:59:18 2017 -100.70256 -100.67914 -65.49982 -9.95379 -9.89638 -9.89632 -9.18083 -9.15841 -7.00681 -6.99304 -6.99258 -6.98107 -6.97203 -6.97178 -5.11960 -3.53377 -3.52858 -3.52764 -0.77431 -0.73226 -0.65957 -0.63701 -0.61828 -0.45627 -0.41662 -0.39678 -0.38710 -0.37374 -0.37134 -0.36667 -0.33013 -0.31375 -0.30893 -0.27111 -0.26504 -0.25972 -0.25172 -0.06230 -0.00436 0.03186 0.05138 0.05329 0.10238 0.12170 0.13257 0.15254 0.15965 0.16088 0.18068 0.18678 0.23391 0.23995 0.24135 0.26426 0.26833 0.29180 0.30900 0.34417 0.40355 0.40616 0.43083 0.46713 0.47607 0.59877 0.63492 0.67577 0.71596 0.73335 0.73407 0.81166 0.83748 0.86502 0.86826 0.91571 1.01975 1.06826 1.06990 1.08087 1.08190 1.12711 1.12867 1.16744 4.81624 4.93116 4.94608 5.48296 5.88225 5.89432 5.90747 5.91632 5.91690 5.94836 8.63568 8.68217 22.52104 22.57217 22.57241 142.82357 217.50416 217.55405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Si C C C H H H H H H H H -0.327036 -0.078630 1.102467 -0.854900 -0.986404 -0.986368 0.295663 0.295870 0.259075 0.256068 0.254510 0.256067 0.259043 0.254576 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Cl Cl Si C C C -0.327036 -0.078630 1.102467 -0.263367 -0.216751 -0.216682 0.00000 2.75551634e-01 5.09515851e-01 -1.86039423e-03 9.02520250e+01 8.22354269e+00 6.65272346e+01 4.39750336e-02 1.91674866e-02 6.26065116e+01 -8.0863 -0.0031 0.0022 0.0029 8.9325 16.0965 60.4766 98.0992 122.1779 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 60.2290 98.0991 122.0576 133.4134 161.6508 163.8172 206.2814 214.6280 248.4643 426.9048 584.7575 631.8038 712.7317 742.3188 748.5818 823.8156 875.8576 897.6996 926.0761 1080.7990 1191.0423 1310.3195 1319.5770 1412.8052 1435.8185 1441.1698 1444.4612 1452.9585 2993.4032 2994.2865 3058.1099 3097.8890 3099.2153 3107.2893 3107.9043 3145.1278 3.5816 6.5519 1.0647 1.0341 3.1366 4.3618 3.0508 2.5556 4.8973 9.0294 5.8760 5.5763 2.1061 1.4458 3.9670 1.3211 1.6584 1.4205 1.5005 1.0403 1.1771 1.1978 1.1864 1.0793 1.0508 1.0519 1.0468 1.0467 1.0345 1.0344 1.0559 1.0983 1.0981 1.0990 1.0989 1.1089 0.0077 0.0371 0.0093 0.0108 0.0483 0.0690 0.0765 0.0694 0.1781 0.9695 1.1838 1.3115 0.6303 0.4694 1.3098 0.5283 0.7495 0.6745 0.7582 0.7160 0.9838 1.2117 1.2172 1.2692 1.2763 1.2872 1.2868 1.3019 5.4614 5.4642 5.8182 6.2103 6.2143 6.2519 6.2537 6.4627 4.8919 8.3104 0.0085 0.0059 3.0925 0.2177 4.0232 2.9243 5.3196 55.1066 26.2610 7.8057 1.7935 5.5390 11.3693 10.7757 81.3195 115.3340 91.1006 8.8555 3.9326 50.3829 22.6113 10.7640 3.3941 0.8146 13.2750 15.9673 4.3250 3.1360 5.4567 1.1015 10.4768 4.0840 9.6038 2.1694 17 17 14 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 0.17 0.00 0.00 -0.09 0.00 0.00 -0.23 -0.15 0.04 -0.07 0.15 -0.04 -0.07 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