Gaussian 09 GINC-KIMIK2068 CBGUSER 000138536 EM64L-G09RevD.01 12-Jul-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 166.14659999999992 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,2,3,4,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:2.2,3.2,4.2,5.2,6.2,7.2,8.1,9.1,10.1/rA:14SiO1O1O1N2N2N2CC2C2C2HHH/rB:;;;s1;s1;s1;s1;s2s5;s3s6;s4s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1424.inp" -scrdir="/scratch/" chk=000138536.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 28 16 16 16 14 14 14 12 12 12 12 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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 3 4 5 6 7 8 8 8 5 6 7 8 9 10 11 9 10 11 12 13 14 1.7315 1.7317 1.7318 1.8299 1.1761 1.1761 1.1761 1.1721 1.1718 1.1719 1.0947 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 1 1 1 1 1 1 12 12 13 1 1 1 1 1 1 5 6 7 8 8 8 8 8 8 6 7 8 7 8 8 9 10 11 12 13 14 13 14 14 110.2363 110.2564 108.6713 110.3222 108.6589 108.645 162.4317 162.3953 162.3809 111.5834 111.5779 111.5806 107.2822 107.2836 107.2801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A16 A17 A18 A19 A20 A21 2 3 4 2 3 4 9 10 11 9 10 11 5 6 7 5 6 7 3 2 2 3 2 2 -1 -1 -1 -2 -2 -2 180.0117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.014 180.0115 180.0141 180.0007 180.0036 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 6 7 8 5 7 8 5 6 8 5 5 5 6 6 6 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 12 13 14 12 13 14 -61.0219 61.0239 179.9985 60.9789 -61.028 179.9661 -61.0087 60.9863 -179.9993 179.9991 -60.0006 59.9951 60.0339 -179.9658 -59.9701 -60.0196 59.9807 179.9765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 62 100 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= 2926 NPrTT= 15117 LenC2= 2675 LenP2D= 9099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.69D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01695 0.02017 0.02596 0.02597 0.02601 0.04708 0.04710 0.04883 0.06509 0.06513 0.07335 0.07808 0.07856 0.10927 0.14457 0.14759 0.15429 0.16011 0.16034 0.19767 0.19769 0.23620 0.25003 0.25153 0.32065 0.32329 0.32362 0.34262 0.34272 0.34294 0.99029 1.03895 1.17800 1.17827 1.20257 1.20342 RFO step: Lambda=-3.45614885D-08. 1 2 0.00055807 0.00000019 0.00000016 0.00000002 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.29235 3.29223 3.29224 3.53941 2.29269 2.29267 2.29267 2.30274 2.30275 2.30274 2.08485 2.08483 2.08487 1.87950 1.87918 1.94075 1.87947 1.94073 1.94131 3.08200 3.08110 3.08165 1.92739 1.92722 1.92681 1.89395 1.89378 1.89381 3.15031 3.15046 3.15044 3.15801 3.12463 3.15863 -1.01119 1.01102 -3.14142 1.01075 -1.01127 3.14100 -1.01094 1.01129 -3.14134 3.14054 -1.04790 1.04629 1.04626 3.14099 -1.04800 -1.04837 1.04637 3.14056 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00004 0.00003 0.00004 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 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 0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00033 -0.00032 -0.00032 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00008 0.00011 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 -0.00009 -0.00007 -0.00007 -0.00014 0.00002 0.00002 0.00002 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 -0.00009 -0.00009 0.00013 -0.00008 0.00009 0.00003 -0.00019 -0.00012 -0.00016 0.00003 0.00007 0.00009 -0.00008 -0.00006 -0.00006 -0.00008 -0.00007 -0.00014 0.00081 -0.00024 -0.00004 0.00011 -0.00008 -0.00002 -0.00011 0.00008 0.00005 0.00010 -0.00009 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 -0.00007 -0.00004 -0.00001 -0.00004 -0.00001 -0.00008 -0.00006 -0.00006 -0.00017 0.00001 0.00001 0.00002 0.00004 0.00004 0.00004 0.00006 0.00005 0.00005 -0.00009 -0.00009 0.00013 -0.00009 0.00009 0.00003 -0.00052 -0.00044 -0.00048 0.00002 0.00006 0.00009 -0.00007 -0.00005 -0.00005 -0.00005 -0.00008 -0.00013 0.00084 -0.00032 0.00007 0.00011 -0.00008 -0.00002 -0.00011 0.00008 0.00005 0.00010 -0.00009 -0.00003 0.00000 -0.00003 0.00000 -0.00004 -0.00007 -0.00004 -0.00001 -0.00004 -0.00001 3.29227 3.29216 3.29218 3.53925 2.29270 2.29268 2.29268 2.30278 2.30279 2.30278 2.08491 2.08488 2.08492 1.87941 1.87909 1.94088 1.87939 1.94082 1.94134 3.08149 3.08066 3.08116 1.92741 1.92727 1.92689 1.89388 1.89372 1.89376 3.15026 3.15038 3.15031 3.15886 3.12431 3.15870 -1.01109 1.01094 -3.14145 1.01065 -1.01119 3.14105 -1.01085 1.01120 -3.14136 3.14054 -1.04794 1.04628 1.04622 3.14093 -1.04804 -1.04837 1.04633 3.14055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000018 0.001432 0.000558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.959867e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 3 4 5 6 7 8 8 8 5 6 7 8 9 10 11 9 10 11 12 13 14 1.7422 1.7422 1.7422 1.873 1.2132 1.2132 1.2132 1.2186 1.2186 1.2186 1.1033 1.1032 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 1 1 1 1 1 1 12 12 13 1 1 1 1 1 1 5 6 7 8 8 8 8 8 8 6 7 8 7 8 8 9 10 11 12 13 14 13 14 14 107.6875 107.6693 111.1969 107.6858 111.1958 111.2289 176.5858 176.5338 176.5653 110.4312 110.4214 110.398 108.5152 108.5053 108.5072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A16 A17 A18 A19 A20 2 3 4 2 3 9 10 11 9 10 5 6 7 5 6 3 2 2 3 2 -1 -1 -1 -2 -2 180.4997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5078 180.5071 180.9409 179.0279 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 6 7 8 5 7 8 5 6 8 5 5 5 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 13 14 12 13 14 12 13 -57.9371 57.9274 -179.9903 57.912 -57.9416 179.9659 -57.9228 57.9427 -179.9853 179.94 -60.0405 59.9478 59.9462 179.9657 -60.046 -60.067 59.9525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.14659999999992 AuxInfo=1/0/N:8,9,10,11,5,6,7,2,3,4,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:2.2,3.2,4.2,5.2,6.2,7.2,8.1,9.1,10.1/rA:14SiO1O1O1N2N2N2CC2C2C2HHH/rB:;;;s1;s1;s1;s1;s2s5;s3s6;s4s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.032868 0.000000 4.032774 6.120258 0.000000 4.032771 6.121062 6.122937 0.000000 1.731452 2.348123 4.785158 4.785619 0.000000 1.731750 4.785798 2.347946 4.787234 2.840980 0.000000 1.731761 4.786300 4.787477 2.348008 2.841336 2.842717 0.000000 1.829900 5.169185 5.169301 5.169176 2.893978 2.893991 2.893749 0.000000 2.870722 1.176068 5.365234 5.365898 1.172055 3.754455 3.754909 4.019206 0.000000 2.870640 5.365429 1.176137 5.367716 3.753930 1.171809 3.756144 4.019142 4.477518 0.000000 2.870703 5.366169 5.367833 1.176091 3.754428 3.756024 1.171916 4.019041 4.478169 4.479836 0.000000 2.453703 6.176763 5.231162 5.230790 3.851385 3.134497 3.134084 1.094697 5.009458 4.147431 4.147094 0.000000 2.453700 5.230513 6.176883 5.230357 3.134268 3.851518 3.133724 1.094794 4.147057 5.009438 4.146659 1.763239 0.000000 2.453752 5.230507 5.230404 6.176825 3.134274 3.133985 3.851375 1.094816 4.147055 4.146716 5.009417 1.763273 1.763312 0.000000 0.7444251 0.7438298 0.5284996 -14.03779 -14.03778 -10.05463 -10.05460 -10.05458 -9.90122 -5.19166 -3.60335 -3.60335 -3.59983 -1.05589 -1.05577 -1.05572 -0.91253 -0.89998 -0.89991 -0.69134 -0.62457 -0.54455 -0.54451 -0.45029 -0.44754 -0.44753 -0.44712 -0.44190 -0.44190 -0.44120 -0.44119 -0.43876 -0.38598 -0.38595 -0.36566 -0.30240 -0.30237 -0.29349 -0.28517 -0.28516 -0.27795 -0.05567 -0.03453 -0.03449 0.00460 0.00463 0.02003 0.02479 0.06132 0.06189 0.06191 0.10958 0.12536 0.12539 0.14282 0.14291 0.14583 0.20546 0.21783 0.21785 0.22934 0.23299 0.23302 0.27682 0.28182 0.28188 0.28600 0.30479 0.30481 0.34292 0.34297 0.34879 0.45945 0.53389 0.53399 0.56000 0.56817 0.56818 0.63462 0.63601 0.63606 0.63694 0.68394 0.68398 0.72478 0.72486 0.75064 0.77838 0.81780 0.82107 0.82110 0.84629 0.90913 0.90914 0.95641 0.97434 0.97450 0.98753 1.08298 1.08304 1.16847 1.23759 1.23767 1.27648 1.56068 1.56071 1.56420 4.91847 4.97852 4.97881 5.51797 22.34507 22.34512 22.36797 22.56701 31.46828 31.46833 31.46930 41.43980 41.44049 41.44052 142.85178 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 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 -65.57679 -18.83104 -18.83102 -18.83098 -14.03780 -14.03779 -14.03778 -10.05463 -10.05460 -10.05458 -9.90122 -5.19166 -3.60335 -3.60335 -3.59983 -1.05589 -1.05577 -1.05572 -0.91253 -0.89998 -0.89991 -0.69134 -0.62457 -0.54455 -0.54451 -0.45029 -0.44754 -0.44753 -0.44712 -0.44190 -0.44190 -0.44120 -0.44119 -0.43876 -0.38598 -0.38595 -0.36566 -0.30240 -0.30237 -0.29349 -0.28517 -0.28516 -0.27795 -0.05567 -0.03453 -0.03449 0.00460 0.00463 0.02003 0.02479 0.06132 0.06189 0.06191 0.10958 0.12536 0.12539 0.14282 0.14291 0.14583 0.20546 0.21783 0.21785 0.22934 0.23299 0.23302 0.27682 0.28182 0.28188 0.28600 0.30479 0.30481 0.34292 0.34297 0.34879 0.45945 0.53389 0.53399 0.56000 0.56817 0.56818 0.63462 0.63601 0.63606 0.63694 0.68394 0.68398 0.72478 0.72486 0.75064 0.77838 0.81780 0.82107 0.82110 0.84629 0.90913 0.90914 0.95641 0.97434 0.97450 0.98753 1.08298 1.08304 1.16847 1.23759 1.23767 1.27648 1.56068 1.56071 1.56420 4.91847 4.97852 4.97881 5.51797 22.34507 22.34512 22.36797 22.56701 31.46828 31.46833 31.46930 41.43980 41.44049 41.44052 142.85178 0.40236 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11265 0.00000 0.00000 -0.00103 0.00050 0.00007 0.00010 -0.00714 -0.00001 0.00002 0.01756 -0.01420 0.00000 -0.00001 0.00180 0.00007 0.00011 0.00362 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00711 0.00000 0.00001 -0.00636 0.00000 0.00000 0.00000 0.01150 -0.00002 0.00001 -0.00003 0.00001 0.00000 0.00913 -0.01269 -0.00036 0.00045 0.01944 0.00000 0.00000 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0.34114 -0.10970 -0.00220 0.07668 -0.02019 -0.30239 0.07367 -0.02603 -0.30290 0.10927 -0.29924 0.03624 0.00019 0.05650 -0.00136 -1.26148 -0.01154 0.03393 -0.05417 -0.10572 -0.11275 -0.24795 2.17515 -1.08903 -1.31138 0.13336 -0.01083 0.58915 0.06957 -0.03602 -0.14591 -0.30344 0.03765 -0.08266 -0.11945 -0.02146 -0.02001 -0.01892 -0.14386 0.01568 -0.00091 0.01948 -0.00745 -0.00382 -0.00329 -0.02901 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74942 1.22077 0.89428 1.08792 0.79988 0.13876 1.97122 1.97122 1.97997 0.01334 0.01335 0.00796 0.38166 0.38153 0.49616 0.08216 0.08215 0.16765 1.13253 0.85910 0.98909 0.81902 1.16164 1.10530 1.12348 0.37527 0.25790 0.31172 1.13254 0.85910 0.98909 0.81905 1.12671 1.14029 1.12338 0.30251 0.33086 0.31164 1.13254 0.85910 0.98909 0.81902 1.11213 1.15491 1.12336 0.27211 0.36126 0.31157 1.15912 0.83110 0.82776 0.60496 1.06689 1.01943 1.05566 0.37832 0.05579 0.29901 1.15912 0.83110 0.82780 0.60473 1.03735 1.04893 1.05571 0.17811 0.25605 0.29879 1.15912 0.83110 0.82779 0.60492 1.02503 1.06119 1.05569 0.09456 0.33973 0.29870 1.17405 0.81445 0.71186 0.78543 0.93403 0.93405 0.94498 0.23643 0.23648 0.25016 1.17441 0.81443 0.78906 0.27305 0.80813 0.91906 0.86193 0.11995 0.10727 0.15024 1.17441 0.81443 0.78906 0.27321 0.87700 0.85020 0.86209 0.11205 0.11507 0.15027 1.17441 0.81443 0.78906 0.27309 0.90570 0.82142 0.86210 0.10870 0.11840 0.15032 0.50379 0.22513 0.50375 0.22521 0.50374 0.22525 -0.0018 0.0011 3.3534 3.3534 -79.0013 -78.9824 -66.6498 -0.0026 0.0004 0.0043 -4.1234 -4.1046 8.2280 -0.0026 0.0004 0.0043 13.7816 29.4994 -21.6221 -13.7970 -29.5165 13.0200 0.0060 -0.0173 12.9732 0.0026 -1281.6607 -1280.1929 -586.3974 -0.0776 -20.6933 0.0302 -44.3230 0.0084 -0.0005 -426.9329 -314.9814 -314.6720 44.3301 20.7229 -0.0055 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.14659999999992 AuxInfo=1/0/N:8,9,10,11,5,6,7,2,3,4,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:2.2,3.2,4.2,5.2,6.2,7.2,8.1,9.1,10.1/rA:14SiO1O1O1N2N2N2CC2C2C2HHH/rB:;;;s1;s1;s1;s1;s2s5;s3s6;s4s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.172581 0.000000 4.172467 6.654866 0.000000 4.172499 6.654077 6.653954 0.000000 1.742237 2.431734 4.963225 4.963055 0.000000 1.742171 4.963661 2.431723 4.963272 2.813349 0.000000 1.742179 4.962951 4.962986 2.431717 2.813029 2.813273 0.000000 1.872977 5.197265 5.197704 5.198076 2.983820 2.983748 2.984344 0.000000 2.959521 1.213241 5.741104 5.740843 1.218558 3.846835 3.846428 4.065408 0.000000 2.959424 5.741239 1.213227 5.740732 3.846522 1.218565 3.846461 4.065767 4.731743 0.000000 2.959448 5.740478 5.740587 1.213228 3.846297 3.846633 1.218557 4.066232 4.731422 4.731511 0.000000 2.483524 6.234534 5.191463 5.193341 3.925170 3.219588 3.221262 1.103257 5.070792 4.151917 4.153746 0.000000 2.483380 5.191751 6.234795 5.191958 3.220237 3.924998 3.220199 1.103243 4.152226 5.070967 4.152407 1.790909 0.000000 2.483077 5.190491 5.192217 6.234983 3.219146 3.219856 3.925264 1.103264 4.150914 4.152418 5.071190 1.790816 1.790825 0.000000 0.7083925 0.7082414 0.4632438 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= 117 117 117 117 117 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= 2926 NPrTT= 15117 LenC2= 2653 LenP2D= 8951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.83D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 117 117 117 117 117 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -832.585748636756 -832.502525711795 0.083222924961 -832.683237032684 -0.180711320889 -832.246421091016 0.436815941668 -832.891975718838 -0.645554627822 -832.913563811320 -0.021588092481 -832.916672932013 -0.003109120694 -832.916690976073 -0.000018044059 -832.916696132875 -0.000005156803 -832.916645237532 0.000050895343 -832.916645058700 0.000000178832 -832.916645337262 -0.000000278563 -832.916645372027 -0.000000034765 -832.916645380118 -0.000000008091 -832.916645380749 -0.000000000631 -832.916645380776 -0.000000000027 -832.916645380799 -0.000000000023 -832.916645381 17 8.306756131679e+02 -3.193916131101e+03 9.142579588930e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.07058718e-04 4.36602606e-04 1.31931373e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 14 8 8 8 7 7 7 6 6 6 6 1 1 1 -0.000002558 0.000071099 0.018412007 0.008353153 -0.056832980 -0.037827718 0.045004415 0.035539202 -0.037788188 -0.053366391 0.021148389 -0.037852967 -0.012134246 0.082436055 0.051480466 -0.065916050 -0.051989132 0.051942317 0.077868994 -0.030832556 0.051791817 0.000020855 -0.000068271 0.013984269 0.004482647 -0.030495396 -0.025367809 0.024621889 0.019465201 -0.025831286 -0.028919296 0.011481003 -0.025646173 -0.000873982 0.005995741 0.000923685 -0.004696558 -0.003712512 0.000896056 0.005557129 -0.002205843 0.000883524 0.082436055 0.034061535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -832.943044844708 -832.943181258597 -0.000136413889 -832.943177195421 0.000004063176 -832.943181939651 -0.000004744229 -832.943181949549 -0.000000009898 -832.943181983559 -0.000000034010 -832.943181983945 -0.000000000387 -832.943181984025 -0.000000000079 -832.943181984062 -0.000000000038 -832.943181984060 0.000000000003 -832.943181984 10 8.294727435976e+02 -3.159996444963e+03 8.980901202371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 402653184 MDV= 372551866 LenX= 372551866 LenY= 372536049 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -65.588316 -18.834545 -18.834538 -18.834519 -14.043113 -14.043110 -14.043095 -10.062340 -10.062336 -10.062318 -9.919557 -5.200519 -3.612434 -3.612434 -3.608812 -1.034917 -1.034838 -1.034817 -0.890494 -0.877191 -0.877179 -0.691804 -0.630105 -0.543359 -0.543332 -0.449057 -0.446451 -0.446437 -0.434926 -0.427661 -0.427652 -0.424552 -0.424541 -0.422381 -0.396577 -0.396567 -0.372620 -0.298223 -0.298217 -0.288450 -0.281599 -0.281590 -0.273553 -0.053077 -0.051504 -0.051464 -0.017876 -0.017853 -0.001393 -0.000376 0.046784 0.046817 0.066715 0.092907 0.108965 0.108986 0.133952 0.133978 0.145180 0.191082 0.212326 0.212342 0.219552 0.225992 0.226017 0.271907 0.273179 0.273190 0.281889 0.303447 0.303503 0.316494 0.322440 0.322453 0.453065 0.520999 0.521049 0.547683 0.550169 0.550183 0.615517 0.615545 0.634697 0.654009 0.670431 0.670490 0.722143 0.726958 0.726969 0.803935 0.812659 0.812686 0.823262 0.842824 0.858075 0.858080 0.870979 0.933339 0.933397 0.948153 1.069314 1.069360 1.160969 1.241835 1.241859 1.269384 1.565707 1.572479 1.572494 4.923444 4.961518 4.961630 5.545236 22.319116 22.320602 22.320614 22.546927 31.445056 31.445074 31.451962 41.432362 41.436543 41.436561 142.864790 92.157781 29.117433 29.117433 29.117433 22.044349 22.044381 22.044376 15.954257 15.954261 15.954260 15.954639 13.069774 12.103950 12.103941 12.108012 2.783839 2.785491 2.785446 2.200935 2.274119 2.274126 1.518129 1.736245 2.047182 2.047172 2.641987 2.561578 2.561499 1.508339 1.606329 1.606201 1.632075 1.632018 1.654670 1.027572 1.027499 1.578893 2.016802 2.016780 1.994596 2.103817 2.103813 2.162938 2.148218 2.083457 2.083513 2.240473 2.240567 2.419247 2.635733 2.146964 2.146897 1.335822 1.665300 1.546421 1.546442 1.099773 1.099464 1.779105 1.550966 1.391477 1.391685 1.195582 1.786339 1.786536 1.142354 1.245046 1.245197 2.006967 1.320141 1.320959 1.880689 1.803006 1.803626 2.188119 2.425137 2.425804 2.498389 2.636783 2.636811 2.576659 2.576765 2.465718 2.621670 2.695504 2.695867 2.785357 2.618739 2.618757 2.663821 2.461963 2.461972 2.522615 3.904498 5.100778 5.101034 3.985370 2.690177 2.690238 2.794492 2.615419 2.615403 2.577108 3.750134 3.749968 3.752291 4.951514 4.969125 4.969157 9.909925 9.692183 9.692251 21.945648 57.404735 57.404763 57.404762 57.396170 80.067016 80.067016 80.072587 105.846158 105.845626 105.845626 369.898951 8.294727435976D+02 PT567.200S 2017-07-12T13:53:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si O O O N N N C C C C H H H 1.560593 -0.135062 -0.135174 -0.135092 -0.298031 -0.297698 -0.297824 -1.021922 -0.017526 -0.017771 -0.017625 0.271086 0.271038 0.271006 0.00000 -14.04311 -14.04310 -10.06234 -10.06234 -10.06232 -9.91956 -5.20052 -3.61243 -3.61243 -3.60881 -1.03492 -1.03484 -1.03482 -0.89049 -0.87719 -0.87718 -0.69180 -0.63010 -0.54336 -0.54333 -0.44906 -0.44645 -0.44644 -0.43493 -0.42766 -0.42765 -0.42455 -0.42454 -0.42238 -0.39658 -0.39657 -0.37262 -0.29822 -0.29822 -0.28845 -0.28160 -0.28159 -0.27355 -0.05308 -0.05150 -0.05146 -0.01788 -0.01785 -0.00139 -0.00038 0.04678 0.04682 0.06671 0.09291 0.10896 0.10899 0.13395 0.13398 0.14518 0.19108 0.21233 0.21234 0.21955 0.22599 0.22602 0.27191 0.27318 0.27319 0.28189 0.30345 0.30350 0.31649 0.32244 0.32245 0.45307 0.52100 0.52105 0.54768 0.55017 0.55018 0.61552 0.61554 0.63470 0.65401 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-0.01995 -0.00751 0.01411 0.01216 0.01074 0.00007 0.03907 0.16961 0.06988 -0.00835 -0.02042 0.06261 0.03804 0.03064 0.00000 0.05950 0.01620 -0.03098 0.20254 0.12272 0.00295 0.18118 0.23351 -0.01794 -0.64746 0.65919 -1.01845 0.55935 1.34241 0.53677 0.03854 -0.78263 0.02525 -0.12074 -0.52633 -0.30183 -0.44192 0.00052 0.16784 -0.02604 -0.42312 0.56774 -0.18049 -0.06831 0.05243 -0.12193 -0.78726 -0.51920 0.08072 -0.07852 -0.23958 -0.27809 -0.00140 0.01093 0.00020 -0.24791 -0.02269 0.08083 0.11656 -0.17621 0.04749 -0.63856 -0.00459 0.12355 0.00092 0.87318 0.01657 -0.00544 -0.86172 0.26605 -0.01036 0.25428 2.22372 -0.54784 -1.13292 0.20043 -0.03651 0.39992 -0.11082 -0.01913 -0.01265 -0.31646 0.05756 -0.02668 -0.10684 -0.00946 -0.01258 -0.00982 -0.13549 -0.00816 -0.00942 0.01330 -0.00640 0.00082 0.00062 -0.03122 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74942 1.22077 0.89442 1.08748 0.80321 0.15078 1.97074 1.97074 1.97879 0.01356 0.01356 0.00845 0.37383 0.37382 0.48870 0.07398 0.07387 0.13228 1.13263 0.85902 0.99412 0.83701 1.15545 1.05722 1.14120 0.38677 0.23809 0.36003 1.13263 0.85902 0.99413 0.83701 1.09462 1.11808 1.14117 0.29463 0.33028 0.35992 1.13263 0.85902 0.99413 0.83701 1.06909 1.14361 1.14118 0.25603 0.36890 0.35991 1.15918 0.83117 0.82630 0.62832 1.05725 0.99914 1.04590 0.40408 0.05585 0.35625 1.15918 0.83117 0.82630 0.62833 1.02123 1.03524 1.04583 0.18821 0.27189 0.35611 1.15918 0.83117 0.82629 0.62833 1.00618 1.05034 1.04581 0.09782 0.36237 0.35599 1.17411 0.81447 0.70956 0.81314 0.93200 0.93201 0.91713 0.22894 0.22904 0.24693 1.17451 0.81454 0.79080 0.26248 0.78579 0.92291 0.81287 0.12605 0.12453 0.13543 1.17451 0.81454 0.79081 0.26247 0.87076 0.83783 0.81297 0.12507 0.12537 0.13552 1.17451 0.81454 0.79080 0.26248 0.90636 0.80223 0.81299 0.12467 0.12581 0.13550 0.49994 0.23328 0.49995 0.23328 0.49994 0.23328 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si O O O N N N C C C C H H H 1.621591 -0.161538 -0.161483 -0.161496 -0.363445 -0.363486 -0.363481 -0.997320 0.050079 0.050136 0.050114 0.266780 0.266770 0.266780 0.00000 3.80280240e-05 6.36349495e-04 1.45503426e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0016 3.6983 3.6983 -81.9806 -81.9903 -63.7094 -0.0016 -0.0053 0.0058 -6.0872 -6.0968 12.1840 -0.0016 -0.0053 0.0058 17.6887 37.7934 -23.6861 -17.6545 -37.7967 10.7737 0.0168 -0.0252 10.7464 0.0002 -1514.3717 -1514.8526 -506.1886 -0.0632 -19.7022 -0.0710 -41.4050 -0.1748 0.2114 -504.8347 -312.6841 -312.6271 41.7553 19.4134 -0.0159 0 -832.943182 2.853E-9 2.665E-5 -4.5256878,-4.5328357,9.0585235,-0.001211,-0.0039373,0.0043119 C01 [X(C4H3N3O3Si1)] 0.000038 0.0006363 1.4550343 @ 0.000008774 -0.000005440 0.000037815 0.000024066 -0.000021542 0.000006528 0.000025454 0.000003938 -0.000001796 -0.000024789 -0.000000276 -0.000009371 0.000006068 0.000059644 0.000035242 -0.000038945 -0.000049734 0.000014272 0.000057179 -0.000034687 0.000021607 0.000001004 -0.000001965 -0.000071951 -0.000038728 -0.000002533 -0.000047371 -0.000012286 0.000026343 -0.000015480 -0.000003553 0.000025296 -0.000009983 -0.000002556 0.000014015 0.000012255 -0.000011987 -0.000007507 0.000013700 0.000010300 -0.000005552 0.000014532 166.14659999999992 AuxInfo=1/0/N:8,9,10,11,5,6,7,2,3,4,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:2.2,3.2,4.2,5.2,6.2,7.2,8.1,9.1,10.1/rA:14SiO1O1O1N2N2N2CC2C2C2HHH/rB:;;;s1;s1;s1;s1;s2s5;s3s6;s4s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000138536 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H3N3O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.14659999999992 0 1 AuxInfo=1/0/N:8,9,10,11,5,6,7,2,3,4,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:2.2,3.2,4.2,5.2,6.2,7.2,8.1,9.1,10.1/rA:14SiO1O1O1N2N2N2CC2C2C2HHH/rB:;;;s1;s1;s1;s1;s2s5;s3s6;s4s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1957.inp" -scrdir="/scratch/" chk=000138536-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138536 1 2 3 4 5 6 7 8 9 10 11 12 13 14 28 16 16 16 14 14 14 12 12 12 12 1 1 1 27.9769284 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 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| 0.000085 0.000030 0.003091 0.001369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.108154e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.4903931374 124 288 124 43 43 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 0 166.14659999999992 AuxInfo=1/0/N:8,9,10,11,5,6,7,2,3,4,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:2.2,3.2,4.2,5.2,6.2,7.2,8.1,9.1,10.1/rA:14SiO1O1O1N2N2N2CC2C2C2HHH/rB:;;;s1;s1;s1;s1;s2s5;s3s6;s4s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.000000 4.172582 0.000000 4.172467 6.654866 0.000000 4.172499 6.654077 6.653954 0.000000 1.742237 2.431735 4.963225 4.963054 0.000000 1.742171 4.963661 2.431724 4.963272 2.813349 0.000000 1.742179 4.962952 4.962986 2.431717 2.813029 2.813272 0.000000 1.872977 5.197265 5.197704 5.198075 2.983820 2.983748 2.984343 0.000000 2.959522 1.213241 5.741105 5.740842 1.218558 3.846835 3.846429 4.065408 0.000000 2.959424 5.741239 1.213227 5.740732 3.846523 1.218565 3.846460 4.065767 4.731744 0.000000 2.959448 5.740479 5.740588 1.213227 3.846298 3.846633 1.218558 4.066232 4.731422 4.731511 0.000000 2.483524 6.234535 5.191464 5.193341 3.925170 3.219588 3.221262 1.103257 5.070792 4.151918 4.153746 0.000000 2.483380 5.191752 6.234795 5.191958 3.220237 3.924998 3.220199 1.103243 4.152227 5.070967 4.152407 1.790909 0.000000 2.483077 5.190492 5.192217 6.234982 3.219146 3.219856 3.925264 1.103265 4.150915 4.152418 5.071190 1.790815 1.790826 0.000000 C4H3N3O3Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.14659999999992 AuxInfo=1/0/N:8,9,10,11,5,6,7,2,3,4,1/E:(2,3,4)(5,6,7)(8,9,10)/CRV:2.2,3.2,4.2,5.2,6.2,7.2,8.1,9.1,10.1/rA:14SiO1O1O1N2N2N2CC2C2C2HHH/rB:;;;s1;s1;s1;s1;s2s5;s3s6;s4s7;s8;s8;s8;/rC:;;;;;;;;;;;;;; 0.7083926 0.7082414 0.4632438 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= 2926 NPrTT= 15117 LenC2= 2653 LenP2D= 8951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.83D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 117 117 117 117 117 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -832.616836727490 -832.425410854395 0.191425873095 -832.641248247351 -0.215837392956 -832.215049707978 0.426198539373 -832.927361222680 -0.712311514702 -832.937687551883 -0.010326329202 -832.943186090647 -0.005498538764 -832.943211542608 -0.000025451962 -832.943219766709 -0.000008224100 -832.943181361816 0.000038404893 -832.943180898514 0.000000463301 -832.943181509663 -0.000000611149 -832.943181504460 0.000000005203 -832.943181516569 -0.000000012109 -832.943181517000 -0.000000000431 -832.943181517070 -0.000000000070 -832.943181517068 0.000000000001 -832.943181517 17 8.294727367859e+02 -3.159996410703e+03 8.980900992625e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 402653184 MDV= 372551666 LenX= 372551666 LenY= 372535849 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= 7750 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= 402652916 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31031132. 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= 7750 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= 7.74D-15 2.22D-09 XBig12= 1.62D+02 5.84D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.74D-15 2.22D-09 XBig12= 1.07D+02 2.42D+00. 42 vectors produced by pass 2 Test12= 7.74D-15 2.22D-09 XBig12= 1.26D+00 2.47D-01. 42 vectors produced by pass 3 Test12= 7.74D-15 2.22D-09 XBig12= 9.36D-04 4.30D-03. 34 vectors produced by pass 4 Test12= 7.74D-15 2.22D-09 XBig12= 6.88D-07 1.76D-04. 12 vectors produced by pass 5 Test12= 7.74D-15 2.22D-09 XBig12= 1.26D-10 2.16D-06. 3 vectors produced by pass 6 Test12= 7.74D-15 2.22D-09 XBig12= 1.55D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 217 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.692 0.002 99.678 -0.004 -0.003 70.206 188.794 0.009 188.751 -0.014 -0.005 118.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT293.600S 2017-07-12T13:54:47.000+02:00 -65.58832 -18.83454 -18.83454 -18.83452 -14.04311 -14.04311 -14.04309 -10.06234 -10.06233 -10.06232 -9.91956 -5.20052 -3.61244 -3.61244 -3.60882 -1.03492 -1.03484 -1.03482 -0.89049 -0.87719 -0.87718 -0.69181 -0.63010 -0.54336 -0.54333 -0.44906 -0.44645 -0.44644 -0.43493 -0.42766 -0.42765 -0.42455 -0.42454 -0.42238 -0.39658 -0.39657 -0.37262 -0.29822 -0.29821 -0.28845 -0.28160 -0.28159 -0.27355 -0.05308 -0.05150 -0.05146 -0.01788 -0.01785 -0.00139 -0.00037 0.04679 0.04681 0.06671 0.09291 0.10897 0.10898 0.13396 0.13399 0.14518 0.19108 0.21232 0.21235 0.21955 0.22599 0.22602 0.27191 0.27318 0.27319 0.28189 0.30345 0.30350 0.31649 0.32243 0.32248 0.45306 0.52100 0.52105 0.54768 0.55017 0.55019 0.61551 0.61555 0.63470 0.65401 0.67042 0.67050 0.72214 0.72696 0.72697 0.80394 0.81265 0.81269 0.82326 0.84283 0.85808 0.85808 0.87098 0.93333 0.93340 0.94815 1.06931 1.06936 1.16096 1.24183 1.24187 1.26939 1.56571 1.57248 1.57249 4.92342 4.96149 4.96161 5.54524 22.31912 22.32061 22.32062 22.54693 31.44506 31.44507 31.45196 41.43236 41.43654 41.43656 142.86478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Si O O O N N N C C C C H H H 1.621674 -0.161534 -0.161491 -0.161494 -0.363491 -0.363503 -0.363470 -0.997340 0.050068 0.050119 0.050106 0.266791 0.266776 0.266788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Si O O O N N N C C C C 1.621674 -0.161534 -0.161491 -0.161494 -0.363491 -0.363503 -0.363470 -0.196984 0.050068 0.050119 0.050106 0.00000 1.26955011e-04 -6.06727362e-04 1.45510930e+00 9.96924050e+01 2.33984713e-03 9.96775101e+01 -4.31926485e-03 -2.72136151e-03 7.02061048e+01 -3.5232 -1.2460 -0.0019 -0.0014 0.0014 5.2730 41.5079 41.7204 48.4746 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 41.5074 41.7202 48.4745 85.2620 86.2695 103.7657 155.1655 212.2649 212.4094 282.6570 282.7001 334.0817 457.4810 549.3056 549.3274 551.4955 558.4451 560.3127 560.4069 606.7600 607.0506 770.9831 884.3817 885.1691 1327.2224 1402.1211 1405.5315 1405.5842 1441.9262 1442.1327 2316.8768 2316.9714 2357.0812 3003.7499 3113.8982 3114.0886 13.1435 13.1670 13.5607 6.2564 6.2724 9.0325 1.0548 4.1635 4.1825 10.9442 10.9869 11.9263 7.9886 12.7339 12.7346 12.6977 12.6291 12.7613 12.7609 8.2752 8.3095 6.7700 1.4193 1.4175 1.2026 14.4916 14.5847 14.5834 1.0490 1.0491 12.6831 12.6830 12.7136 1.0348 1.0989 1.0989 0.0133 0.0135 0.0188 0.0268 0.0275 0.0573 0.0150 0.1105 0.1112 0.5152 0.5173 0.7843 0.9851 2.2638 2.2641 2.2754 2.3205 2.3605 2.3612 1.7950 1.8042 2.3710 0.6541 0.6544 1.2481 16.7856 16.9757 16.9755 1.2850 1.2855 40.1126 40.1158 41.6168 5.5008 6.2782 6.2787 0.4964 0.4944 0.9190 0.1900 0.1978 0.0000 0.0003 0.8410 0.7944 16.6480 16.6126 40.4747 45.8753 3.7001 3.7391 0.0022 78.8215 18.0941 18.2313 275.4319 275.9737 143.3599 189.0423 188.1743 35.6836 9.8780 48.3257 48.3744 3.9599 3.9511 1729.7577 1730.6234 485.4177 0.5775 5.3377 5.3362 14 8 8 8 7 7 7 6 6 6 6 1 1 1 -0.13 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