Gaussian 09 GINC-KIMIK2098 CBGUSER 000144495 EM64L-G09RevD.01 19-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 180.03333479999995 0 1 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(1,2,3,4)(6,7)/rA:11PPSiFFFFNHHH/rB:;;s1;s1;s2;s2;s1s2s3;s3;s3;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14026.inp" -scrdir="/scratch/" chk=000144495.chk nprocshared=8 mem=21GB #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 000144495 1 2 3 4 5 6 7 8 9 10 11 31 31 28 19 19 19 19 14 1 1 1 30.9737634 30.9737634 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 1.0078250 1.0078250 1.0078250 1 1 0 1 1 1 1 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 2 3 3 3 3 4 5 8 6 7 8 8 9 10 11 1.5769 1.5763 1.7147 1.5763 1.5768 1.7147 1.7169 1.4875 1.4892 1.4872 estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 6 6 7 8 8 8 9 9 10 1 1 2 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 5 8 8 7 8 8 9 10 11 10 11 11 2 3 3 94.1874 99.1737 99.226 94.1814 99.2158 99.1912 109.9933 111.541 110.3449 108.8705 106.9239 109.0427 111.1854 110.142 110.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 6 7 7 9 9 10 10 11 11 1 1 1 1 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 3 2 3 1 3 1 3 1 2 1 2 1 2 -177.6113 59.9994 -81.805 155.8056 57.6137 179.9984 153.4151 -84.2001 -178.6945 58.3076 60.3992 -62.5987 -60.9652 176.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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 11 11 11 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= 2211 NPrTT= 10327 LenC2= 2017 LenP2D= 6364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 8.61D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00396 0.00765 0.01599 0.01811 0.08426 0.08949 0.12268 0.13907 0.15135 0.15516 0.16087 0.17406 0.17445 0.17493 0.20141 0.21404 0.25308 0.28086 0.29567 0.30107 0.34131 0.36211 0.36850 0.46218 0.54206 0.55753 0.73294 RFO step: Lambda=-1.22521982D-07. 1 2 3 0.00156202 0.00000119 0.00000000 0.00000115 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3.31396 3.29973 3.36732 3.31158 3.31491 3.31854 3.48204 2.84028 2.82920 2.82252 1.62953 1.64384 1.71646 1.61948 1.73688 1.68721 1.80414 1.92330 1.89412 1.92265 1.94855 1.96424 2.09129 2.10748 2.08436 2.60513 -0.52533 -2.03697 1.11575 -1.00198 2.12863 0.63816 -2.51442 -2.85051 0.30217 1.37839 -1.75212 -0.77967 2.37301 -0.00009 -0.00004 0.00004 0.00002 -0.00010 0.00001 -0.00012 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00005 -0.00002 0.00007 0.00004 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 0.00009 0.00012 -0.00035 0.00024 -0.00041 0.00036 -0.00013 0.00001 0.00003 -0.00001 -0.00015 0.00005 0.00009 0.00027 -0.00004 -0.00021 -0.00009 -0.00007 0.00029 0.00001 0.00001 -0.00015 -0.00027 0.00025 0.00002 0.00068 0.00072 0.00055 0.00058 -0.00068 -0.00071 -0.00045 -0.00048 -0.00133 -0.00130 -0.00126 -0.00123 -0.00123 -0.00120 -0.00011 -0.00006 0.00020 0.00000 -0.00016 0.00001 -0.00024 0.00003 -0.00006 0.00007 -0.00002 -0.00015 0.00009 -0.00016 0.00002 0.00001 -0.00010 0.00035 -0.00021 0.00004 -0.00012 0.00004 -0.00001 -0.00009 0.00009 0.00079 0.00089 0.00076 0.00085 -0.00039 -0.00048 -0.00055 -0.00064 -0.00078 -0.00069 -0.00094 -0.00084 -0.00106 -0.00097 -0.00002 0.00006 -0.00015 0.00024 -0.00058 0.00037 -0.00037 0.00004 -0.00003 0.00006 -0.00017 -0.00010 0.00018 0.00010 -0.00002 -0.00020 -0.00019 0.00027 0.00008 0.00005 -0.00010 -0.00011 -0.00028 0.00016 0.00011 0.00148 0.00160 0.00131 0.00143 -0.00107 -0.00119 -0.00100 -0.00112 -0.00211 -0.00199 -0.00220 -0.00207 -0.00229 -0.00217 3.31394 3.29979 3.36717 3.31182 3.31433 3.31891 3.48168 2.84032 2.82917 2.82258 1.62936 1.64374 1.71665 1.61958 1.73686 1.68701 1.80395 1.92358 1.89420 1.92270 1.94845 1.96413 2.09102 2.10764 2.08447 2.60661 -0.52373 -2.03567 1.11718 -1.00305 2.12744 0.63716 -2.51554 -2.85262 0.30018 1.37619 -1.75419 -0.78196 2.37084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000038 0.004340 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.988188e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 1 1 2 2 2 3 3 3 3 4 5 8 6 7 8 8 9 10 11 1.7537 1.7461 1.7819 1.7524 1.7542 1.7561 1.8426 1.503 1.4971 1.4936 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 4 4 5 6 6 7 8 8 8 9 9 10 1 1 2 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 5 8 8 7 8 8 9 10 11 10 11 11 2 3 3 93.3653 94.1853 98.3461 92.7892 99.516 96.6701 103.3696 110.1973 108.5249 110.1595 111.6439 112.5426 119.8223 120.7498 119.4249 -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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 4 4 5 5 6 6 7 7 9 9 10 10 11 1 1 1 1 2 2 2 2 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 3 2 3 1 3 1 3 1 2 1 2 1 149.2632 -30.0991 -116.7099 63.9277 -57.4091 121.9618 36.5636 -144.0656 -163.3221 17.3131 78.9757 -100.3892 -44.6716 -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 0 180.03333479999995 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(1,2,3,4)(6,7)/rA:11PPSiFFFFNHHH/rB:;;s1;s1;s2;s2;s1s2s3;s3;s3;s3;/rC:;;;;;;;;;;; 0.000000 2.829391 0.000000 2.813496 2.813588 0.000000 1.576874 4.079099 3.008711 0.000000 1.576303 3.310733 4.017650 2.309601 0.000000 3.000636 1.576301 4.072016 4.334880 2.706966 0.000000 4.014810 1.576797 3.325226 4.952366 4.213035 2.309431 0.000000 1.714722 1.714669 1.716947 2.507779 2.508331 2.508096 2.508006 0.000000 4.120114 3.179947 1.487547 4.333545 5.089360 4.559681 3.013333 2.628157 0.000000 3.233221 3.256544 1.489175 3.666530 4.702318 4.619923 4.137335 2.653887 2.421440 0.000000 3.214764 4.122266 1.487224 2.614488 4.337491 5.140696 4.536633 2.633492 2.390115 2.423777 0.000000 1.6969426 1.1005233 0.7322036 -24.30276 -24.29657 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.50507 -76.50411 -65.49212 -24.30892 -24.30732 -24.30276 -24.29657 -14.03387 -6.48260 -6.48163 -5.12127 -4.70151 -4.70051 -4.69919 -4.69828 -4.68995 -4.68896 -3.53309 -3.53021 -3.52976 -1.18858 -1.18396 -1.13701 -1.13283 -0.89487 -0.64797 -0.60164 -0.54157 -0.51023 -0.49020 -0.48075 -0.46620 -0.45130 -0.44279 -0.41089 -0.39481 -0.39099 -0.38845 -0.37983 -0.37244 -0.36495 -0.33829 -0.32456 -0.28154 -0.25762 -0.09184 -0.05954 -0.04281 -0.02060 0.00408 0.04566 0.04962 0.06211 0.08631 0.10433 0.25824 0.27136 0.27522 0.31244 0.36292 0.36641 0.39758 0.40638 0.41666 0.42338 0.44003 0.48927 0.52184 0.53305 0.56851 0.64738 0.73287 0.78751 0.80844 0.81461 0.83241 0.84381 0.90421 0.90761 0.93081 0.94657 0.96767 0.99479 1.01598 1.04560 1.10245 1.49640 1.50483 1.89324 1.93010 4.53031 4.55553 4.61848 4.63594 4.65312 4.68458 4.79955 4.86465 4.90706 5.47910 6.13639 6.15726 31.42000 52.80753 52.81043 52.97380 52.97794 142.80035 166.50132 166.50730 0.00001 0.39763 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.11312 0.00000 0.00000 -0.00016 0.00000 0.00066 0.00000 -0.00281 0.00000 0.00000 0.00000 0.00655 0.00904 -0.00041 0.00137 0.00820 -0.01817 0.01418 0.00614 0.00354 -0.00229 -0.00015 0.00640 -0.00303 0.00382 0.00104 0.00035 0.00395 0.00058 -0.00130 -0.00186 0.00041 -0.00422 0.00699 -0.01008 -0.00856 -0.00481 0.00559 0.00126 -0.00061 0.00011 -0.00777 0.00486 -0.01204 -0.00807 -0.01208 -0.01063 -0.00978 0.00086 -0.00763 0.00598 0.00264 0.00440 -0.00140 -0.00183 -0.00002 0.00627 -0.01119 -0.00845 -0.00075 0.00259 -0.00025 -0.00133 0.00516 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93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74267 1.22662 0.96175 1.02021 1.11763 0.71717 1.82404 1.82252 1.83688 0.16881 0.16907 0.16319 0.45609 0.43542 0.65434 0.08792 0.08240 0.31217 0.74268 1.22661 0.96183 1.02013 1.12003 0.71599 1.82585 1.82249 1.83499 0.16833 0.16883 0.16397 0.48151 0.43666 0.62566 0.10428 0.09502 0.28427 0.74951 1.22062 0.89450 1.08728 0.79627 0.58831 1.98039 1.97345 1.97962 0.00587 0.01216 0.00676 0.53627 0.38321 0.51844 0.37455 0.07011 0.30022 1.13095 0.86140 1.01279 0.96084 1.27459 1.35015 1.32426 0.46970 0.51988 0.49810 1.13096 0.86139 1.01423 0.95860 1.37437 1.25783 1.31481 0.53528 0.44933 0.49094 1.13095 0.86140 1.01333 0.96053 1.37495 1.20211 1.37179 0.53658 0.41725 0.52802 1.13096 0.86139 1.01393 0.95728 1.31268 1.36579 1.26861 0.48729 0.53680 0.45985 1.15936 0.83086 0.79921 1.01947 0.96935 1.00803 1.12353 0.35347 0.42550 0.59371 0.49595 0.52465 0.49801 0.53765 0.49557 0.50822 0.0850 -2.5136 2.8733 3.8185 -71.4078 -66.3774 -68.0012 0.1420 -0.3132 0.8754 -2.8124 2.2181 0.5943 0.1420 -0.3132 0.8754 -6.1763 45.6675 -32.4696 0.6875 26.2769 1.2569 -0.1682 24.3858 -8.4017 1.3545 -906.3877 -717.2278 -166.6525 8.8622 -3.1644 1.7720 9.8851 0.0967 10.3900 -272.5665 -175.3576 -151.5040 0.9728 2.8597 -0.7337 0 0 0 0 0 0 0 0 0 0 0 180.03333479999995 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(1,2,3,4)(6,7)/rA:11PPSiFFFFNHHH/rB:;;s1;s1;s2;s2;s1s2s3;s3;s3;s3;/rC:;;;;;;;;;;; 0.000000 3.061281 0.000000 3.150865 3.107816 0.000000 1.753672 4.207990 2.984667 0.000000 1.746140 4.016538 3.457306 2.546346 0.000000 3.330930 1.752411 4.148271 4.336507 4.808719 0.000000 3.032905 1.754176 4.283498 4.661426 3.680669 2.539144 0.000000 1.781907 1.756097 1.842618 2.589727 2.669732 2.678126 2.622332 0.000000 4.288505 3.086650 1.503013 4.441275 4.521964 4.422260 4.437407 2.633453 0.000000 3.767387 3.933431 1.497147 3.000426 4.430844 4.454163 5.300983 2.746193 2.459982 0.000000 3.418724 4.191846 1.493611 3.076124 2.984186 5.338364 4.945662 2.715682 2.479100 2.487344 0.000000 1.4571496 0.8869788 0.7365861 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= 109 109 109 109 109 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 2211 NPrTT= 10327 LenC2= 2002 LenP2D= 6196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.17D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1426.84636250267 -1426.83191597901 0.014446523653 -1427.11440022982 -0.282484250802 -1427.11665824481 -0.002258014998 -1427.11925347055 -0.002595225741 -1427.11986303453 -0.000609563972 -1427.11987763301 -0.000014598481 -1427.11988281836 -0.000005185349 -1427.12002649720 -0.000143678843 -1427.12002665833 -0.000000161136 -1427.12002663459 0.000000023740 -1427.12002668769 -0.000000053093 -1427.12002669028 -0.000000002598 -1427.12002669047 -0.000000000182 -1427.12002669048 -0.000000000014 -1427.12002669050 -0.000000000017 -1427.12002669 16 1.424083247686e+03 -4.865374003250e+03 1.278547537360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626873. IVT= 56412 IEndB= 56412 NGot= 2818572288 MDV= 2799877312 LenX= 2799877312 LenY= 2799864771 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.34290748e-02 -9.88930452e-01 1.13042836e+00 1 2 3 4 5 6 7 8 9 10 11 15 15 14 9 9 9 9 7 1 1 1 -0.013702029 0.007022526 0.108384050 -0.009656995 -0.049290717 0.099612871 0.007728124 -0.077418048 -0.016398635 0.076768640 -0.050299625 -0.050950667 -0.006348669 0.088774795 -0.052229267 0.009358183 0.103473850 -0.015957826 -0.063978213 -0.032415159 -0.075789283 0.001843378 0.009382029 -0.003920418 -0.005405798 0.000397144 0.000087201 0.000478411 -0.000191507 0.007550366 0.002914970 0.000564713 -0.000388393 0.108384050 0.047533076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1427.24138159855 -1427.24139985355 -0.000018255005 -1427.24137273953 0.000027114022 -1427.24140732406 -0.000034584534 -1427.24140849885 -0.000001174792 -1427.24140851580 -0.000000016943 -1427.24140851763 -0.000000001836 -1427.24140851775 -0.000000000115 -1427.24140851776 -0.000000000012 -1427.24140851776 0.000000000001 -1427.24140852 10 1.422190376432e+03 -4.768886468232e+03 1.232256544149e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19626873. IVT= 56412 IEndB= 56412 NGot= 2818572288 MDV= 2799877312 LenX= 2799877312 LenY= 2799864771 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= 6105 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.507796 -76.506100 -65.502794 -24.285838 -24.285527 -24.280506 -24.278931 -14.057509 -6.475999 -6.473801 -5.126127 -4.694166 -4.693489 -4.692200 -4.691189 -4.686741 -4.684446 -3.538429 -3.535539 -3.534894 -1.103930 -1.101860 -1.074205 -1.073623 -0.845869 -0.638148 -0.584241 -0.519383 -0.470713 -0.454648 -0.444592 -0.435096 -0.395055 -0.393412 -0.376143 -0.365653 -0.360854 -0.356963 -0.349132 -0.345440 -0.344703 -0.342575 -0.314408 -0.292663 -0.282021 -0.100443 -0.090447 -0.075626 -0.065271 -0.043447 0.001413 0.015756 0.042189 0.055686 0.060408 0.249590 0.269125 0.279044 0.302907 0.353307 0.362854 0.367074 0.378985 0.391579 0.399040 0.455307 0.476335 0.496580 0.576811 0.597849 0.663907 0.707326 0.787685 0.829685 0.832457 0.843118 0.869944 0.879703 0.917430 0.935575 0.942320 0.949420 0.973046 0.996257 1.038549 1.077280 1.388673 1.432046 1.849886 1.893295 4.532888 4.556992 4.565032 4.576966 4.607094 4.644153 4.781271 4.851412 4.868535 5.407696 6.042992 6.087463 31.375222 52.765184 52.779428 52.954185 52.957391 142.724161 166.361746 166.426338 106.132204 106.132187 92.154899 37.170742 37.170814 37.170751 37.170612 22.048056 15.610198 15.610896 13.054263 14.675914 14.675657 14.676135 14.676396 14.684526 14.685577 12.093171 12.094798 12.097260 3.608654 3.655673 3.914294 3.921505 2.136172 2.565572 2.251791 2.121247 2.306500 2.655879 2.816647 1.939829 2.629001 2.521008 2.095041 2.915320 2.868000 3.033875 2.222506 2.515137 2.924856 2.310078 2.655232 2.444748 2.281568 2.495490 2.684926 2.495895 2.500165 2.434815 2.025416 2.155700 0.971424 1.571553 2.101501 1.730092 1.971090 1.956022 2.135160 2.520407 2.440065 2.518594 2.513296 2.398433 2.293630 2.246837 2.349115 2.252881 2.560269 2.707163 3.405961 3.364136 3.488022 3.397105 3.375029 3.432739 3.398748 3.394903 2.623366 3.280479 3.154620 3.243030 2.815308 3.374175 3.253633 3.968908 5.953610 5.996790 6.334452 6.361251 11.410136 11.421495 11.431915 11.423405 11.391047 11.415252 9.606354 9.817897 9.770396 21.919837 25.297389 25.353893 80.078348 135.467927 135.464432 135.440376 135.438446 369.657352 431.180169 431.251912 1.422190376432D+03 PT882.900S 2017-07-19T00:05:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P P Si F F F F N H H H 1.201092 1.200891 0.522456 -0.402662 -0.387742 -0.396918 -0.394587 -1.282483 -0.020594 -0.035659 -0.003793 0.00000 -24.28051 -24.27893 -14.05751 -6.47600 -6.47380 -5.12613 -4.69417 -4.69349 -4.69220 -4.69119 -4.68674 -4.68445 -3.53843 -3.53554 -3.53489 -1.10393 -1.10186 -1.07421 -1.07362 -0.84587 -0.63815 -0.58424 -0.51938 -0.47071 -0.45465 -0.44459 -0.43510 -0.39505 -0.39341 -0.37614 -0.36565 -0.36085 -0.35696 -0.34913 -0.34544 -0.34470 -0.34257 -0.31441 -0.29266 -0.28202 -0.10044 -0.09045 -0.07563 -0.06527 -0.04345 0.00141 0.01576 0.04219 0.05569 0.06041 0.24959 0.26913 0.27904 0.30291 0.35331 0.36285 0.36707 0.37898 0.39158 0.39904 0.45531 0.47633 0.49658 0.57681 0.59785 0.66391 0.70733 0.78769 0.82968 0.83246 0.84312 0.86994 0.87970 0.91743 0.93558 0.94232 0.94942 0.97305 0.99626 1.03855 1.07728 1.38867 1.43205 1.84989 1.89330 4.53289 4.55699 4.56503 4.57697 4.60709 4.64415 4.78127 4.85141 4.86854 5.40770 6.04299 6.08746 31.37522 52.76518 52.77943 52.95419 52.95739 142.72416 166.36175 166.42634 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.50780 -76.50610 -65.50279 -24.28584 -24.28553 -24.28051 -24.27893 -14.05751 -6.47600 -6.47380 -5.12613 -4.69417 -4.69349 -4.69220 -4.69119 -4.68674 -4.68445 -3.53843 -3.53554 -3.53489 -1.10393 -1.10186 -1.07421 -1.07362 -0.84587 -0.63815 -0.58424 -0.51938 -0.47071 -0.45465 -0.44459 -0.43510 -0.39505 -0.39341 -0.37614 -0.36565 -0.36085 -0.35696 -0.34913 -0.34544 -0.34470 -0.34257 -0.31441 -0.29266 -0.28202 -0.10044 -0.09045 -0.07563 -0.06527 -0.04345 0.00141 0.01576 0.04219 0.05569 0.06041 0.24959 0.26913 0.27904 0.30291 0.35331 0.36285 0.36707 0.37898 0.39158 0.39904 0.45531 0.47633 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74288 1.22632 0.96559 1.01781 1.18135 0.67643 1.82035 1.83270 1.81962 0.16942 0.16509 0.16913 0.40695 0.58723 0.39949 0.11183 0.29820 0.13938 0.74284 1.22638 0.96486 1.01878 1.16541 0.68279 1.83003 1.82424 1.81964 0.16687 0.16721 0.16916 0.54152 0.46956 0.39985 0.21760 0.21701 0.15657 0.74954 1.22060 0.89478 1.08776 0.81819 0.54209 1.97887 1.96878 1.98030 0.00721 0.01465 0.00650 0.50802 0.33758 0.52492 0.27745 0.07614 0.31421 1.13106 0.86140 1.01734 0.96637 1.25617 1.31749 1.31855 0.50467 0.51824 0.53557 1.13107 0.86137 1.01888 0.96412 1.34236 1.36649 1.18024 0.53700 0.54510 0.47702 1.13107 0.86138 1.01824 0.96421 1.38314 1.28213 1.22388 0.55207 0.51343 0.49880 1.13106 0.86139 1.01760 0.96638 1.38173 1.23796 1.27093 0.55130 0.49553 0.51710 1.15952 0.83101 0.79945 0.99267 0.93390 0.96127 1.11054 0.42675 0.51688 0.62176 0.49203 0.57236 0.49335 0.53884 0.49243 0.52974 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P P Si F F F F N H H H 1.270231 1.219689 0.692414 -0.426855 -0.423647 -0.428343 -0.430981 -1.353751 -0.064390 -0.032194 -0.022172 0.00000 -4.10945512e-01 -1.14789510e+00 2.06906335e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0445 -2.9177 0.5259 3.1433 -71.4840 -61.4174 -73.7933 4.8748 1.4844 -0.4617 -2.5858 7.4808 -4.8950 4.8748 1.4844 -0.4617 -0.8144 41.4349 -4.2952 18.1763 15.7212 -3.0970 4.4849 14.4757 -1.7021 1.8917 -911.8313 -664.1949 -325.2909 67.7065 44.8986 42.9737 25.7385 67.5902 28.1102 -272.9717 -227.3595 -173.6798 10.1191 15.5503 28.4474 0 -1427.2414085 4.275E-9 5.843E-5 -1.9224503,5.5617997,-3.6393493,3.6242738,1.1036055,-0.3432391 C01 [X(F4H3N1P2Si1)] -0.4109455 -1.1478951 0.2069063 @ 0.000083612 0.000010527 0.000086802 -0.000024433 0.000088165 -0.000098130 -0.000008518 0.000109085 0.000047566 -0.000059856 0.000008129 -0.000062980 0.000005320 0.000026035 0.000057635 0.000009964 -0.000009000 0.000039601 0.000020675 -0.000051574 0.000086970 -0.000007237 -0.000183492 -0.000038452 -0.000014700 0.000013199 -0.000031405 0.000014436 -0.000023947 -0.000041094 -0.000019263 0.000012873 -0.000046513 180.03333479999995 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(1,2,3,4)(6,7)/rA:11PPSiFFFFNHHH/rB:;;s1;s1;s2;s2;s1s2s3;s3;s3;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000144495 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(F4H3NP2Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 180.03333479999995 0 1 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(1,2,3,4)(6,7)/rA:11PPSiFFFFNHHH/rB:;;s1;s1;s2;s2;s1s2s3;s3;s3;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3906.inp" -scrdir="/scratch/" chk=000144495-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000144495 1 2 3 4 5 6 7 8 9 10 11 31 31 28 19 19 19 19 14 1 1 1 30.9737634 30.9737634 27.9769284 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 1.0078250 1.0078250 1.0078250 1 1 0 1 1 1 1 2 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 (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| 0.000212 0.000077 0.030021 0.012855 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.982532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.1981484341 110 240 110 45 45 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 180.03333479999995 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(1,2,3,4)(6,7)/rA:11PPSiFFFFNHHH/rB:;;s1;s1;s2;s2;s1s2s3;s3;s3;s3;/rC:;;;;;;;;;;; 0.000000 3.061281 0.000000 3.150865 3.107817 0.000000 1.753672 4.207989 2.984666 0.000000 1.746140 4.016538 3.457307 2.546345 0.000000 3.330930 1.752411 4.148271 4.336507 4.808719 0.000000 3.032904 1.754175 4.283498 4.661426 3.680669 2.539144 0.000000 1.781907 1.756097 1.842618 2.589726 2.669732 2.678126 2.622331 0.000000 4.288505 3.086650 1.503013 4.441275 4.521964 4.422260 4.437406 2.633452 0.000000 3.767387 3.933431 1.497147 3.000426 4.430844 4.454163 5.300983 2.746193 2.459982 0.000000 3.418724 4.191846 1.493611 3.076123 2.984187 5.338364 4.945662 2.715681 2.479100 2.487344 0.000000 F4H3NP2Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 180.03333479999995 AuxInfo=1/0/N:4,5,6,7,8,1,2,3/E:(1,2,3,4)(6,7)/rA:11PPSiFFFFNHHH/rB:;;s1;s1;s2;s2;s1s2s3;s3;s3;s3;/rC:;;;;;;;;;;; 1.4571496 0.8869790 0.7365861 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= 2211 NPrTT= 10327 LenC2= 2002 LenP2D= 6196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.17D-02 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1426.93555384012 -1426.81120734553 0.124346494592 -1427.21548594166 -0.404278596128 -1427.20348467990 0.012001261759 -1427.23745942229 -0.033974742393 -1427.24100644809 -0.003547025800 -1427.24126446427 -0.000258016181 -1427.24128084268 -0.000016378402 -1427.24128147021 -0.000000627539 -1427.24137524924 -0.000093779029 -1427.24137525637 -0.000000007122 -1427.24137535739 -0.000000101020 -1427.24137547032 -0.000000112930 -1427.24137547919 -0.000000008870 -1427.24137547965 -0.000000000469 -1427.24137547972 -0.000000000065 -1427.24137547972 -0.000000000005 -1427.24137547972 0.000000000003 -1427.24137548 18 1.422190418801e+03 -4.768886338107e+03 1.232256395393e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19626829. IVT= 56368 IEndB= 56368 NGot= 939524096 MDV= 920829164 LenX= 920829164 LenY= 920816623 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= 6105 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523872 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19578494. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 8.13D-15 2.78D-09 XBig12= 1.34D+02 4.46D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 8.13D-15 2.78D-09 XBig12= 3.73D+01 1.06D+00. 33 vectors produced by pass 2 Test12= 8.13D-15 2.78D-09 XBig12= 1.37D-01 5.55D-02. 33 vectors produced by pass 3 Test12= 8.13D-15 2.78D-09 XBig12= 2.10D-04 2.24D-03. 27 vectors produced by pass 4 Test12= 8.13D-15 2.78D-09 XBig12= 1.58D-07 4.83D-05. 9 vectors produced by pass 5 Test12= 8.13D-15 2.78D-09 XBig12= 2.10D-11 6.09D-07. 3 vectors produced by pass 6 Test12= 8.13D-15 2.78D-09 XBig12= 3.00D-15 7.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 171 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.388 1.382 73.435 -0.316 0.834 62.647 153.611 4.589 125.899 0.030 10.902 129.886 (Enter /mnt/data/applications/G09/g09/l716.exe) PT186.200S 2017-07-19T01:44:37.000+02:00 -76.50780 -76.50610 -65.50280 -24.28583 -24.28553 -24.28051 -24.27894 -14.05751 -6.47600 -6.47379 -5.12613 -4.69417 -4.69350 -4.69219 -4.69118 -4.68675 -4.68444 -3.53844 -3.53555 -3.53490 -1.10393 -1.10186 -1.07421 -1.07362 -0.84587 -0.63815 -0.58424 -0.51938 -0.47072 -0.45465 -0.44459 -0.43509 -0.39506 -0.39341 -0.37614 -0.36566 -0.36086 -0.35697 -0.34913 -0.34544 -0.34470 -0.34257 -0.31441 -0.29267 -0.28202 -0.10045 -0.09043 -0.07563 -0.06528 -0.04344 0.00141 0.01575 0.04216 0.05567 0.06041 0.24962 0.26910 0.27904 0.30295 0.35333 0.36286 0.36707 0.37903 0.39157 0.39905 0.45530 0.47636 0.49657 0.57682 0.59788 0.66392 0.70731 0.78766 0.82967 0.83245 0.84311 0.86994 0.87968 0.91743 0.93557 0.94232 0.94941 0.97304 0.99623 1.03854 1.07726 1.38869 1.43205 1.84992 1.89334 4.53281 4.55701 4.56503 4.57692 4.60707 4.64416 4.78127 4.85140 4.86851 5.40769 6.04302 6.08747 31.37522 52.76518 52.77943 52.95418 52.95739 142.72415 166.36175 166.42634 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 P P Si F F F F N H H H 1.270274 1.219735 0.692362 -0.426878 -0.423663 -0.428341 -0.430994 -1.353766 -0.064365 -0.032203 -0.022162 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 P P Si F F F F N 1.270274 1.219735 0.573632 -0.426878 -0.423663 -0.428341 -0.430994 -1.353766 0.00000 7.38305450e-02 1.22036317e+00 -1.85985813e-01 8.43877180e+01 1.38214070e+00 7.34347648e+01 -3.16326608e-01 8.34098186e-01 6.26467871e+01 -8.0136 -0.0027 -0.0020 0.0016 5.8509 6.7557 33.7138 48.4881 116.6789 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 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 33.6583 48.4542 116.6660 126.1964 137.4635 159.5723 196.9328 238.9635 270.3041 312.8663 377.0200 406.4693 484.9513 608.1762 644.3243 644.9018 673.4420 681.4053 693.6404 847.7835 886.4284 893.2111 913.6956 917.0806 2152.6280 2180.7306 2205.4763 12.2710 18.1779 10.0892 12.6046 1.1092 5.6445 19.9106 11.6635 16.6708 13.8269 11.1332 5.8834 15.7350 1.4415 21.0225 2.0067 19.3350 4.3347 4.6235 3.3124 2.1763 1.2434 1.8567 1.0644 1.0256 1.0446 1.0516 0.0082 0.0251 0.0809 0.1183 0.0123 0.0847 0.4550 0.3924 0.7176 0.7974 0.9324 0.5727 2.1803 0.3141 5.1421 0.4917 5.1665 1.1858 1.3107 1.4027 1.0075 0.5845 0.9132 0.5274 2.8000 2.9270 3.0138 0.2157 4.0985 2.1564 4.3985 0.2453 3.0645 1.0242 14.1333 25.8066 0.9572 22.4892 19.1348 10.8679 44.4447 4.8059 18.7074 62.4469 105.4507 180.6042 444.7613 318.5941 71.7057 42.8875 18.3732 56.5476 62.2896 47.4403 15 15 14 9 9 9 9 7 1 1 1 0.03 0.01 0.02 0.02 0.06 0.16 -0.02 -0.04 -0.27 0.13 -0.03 0.21 -0.16 0.08 0.13 -0.20 -0.37 0.07 0.19 0.27 -0.23 0.00 0.01 -0.04 -0.06 -0.12 -0.42 -0.04 0.14 -0.35 -0.02 -0.22 -0.21 0.00 0.09 0.26 -0.02 0.02 0.03 -0.02 0.04 0.04 -0.27 0.23 -0.29 0.43 -0.36 0.06 0.05 -0.34 -0.12 -0.14 0.16 -0.30 -0.01 0.07 0.16 0.05 0.05 0.15 -0.20 0.04 -0.01 0.09 0.03 -0.12 0.13 0.04 0.02 -0.01 -0.01 0.04 -0.06 0.05 -0.17 0.05 -0.27 0.12 0.22 0.21 -0.06 0.06 -0.08 -0.01 -0.42 -0.11 0.06 0.00 0.15 0.12 0.03 0.10 0.01 -0.44 0.06 -0.29 0.17 -0.08 -0.44 0.19 0.05 -0.07 -0.01 -0.02 -0.07 0.02 0.18 0.12 0.24 0.02 0.03 0.06 -0.28 0.06 -0.51 -0.06 0.08 -0.12 -0.10 0.04 -0.01 0.12 -0.24 -0.04 0.25 0.13 0.23 0.00 0.26 -0.11 0.35 0.23 0.01 0.01 0.00 0.00 0.00 0.01 -0.03 -0.01 0.01 0.01 0.02 -0.01 0.03 0.02 -0.03 0.00 -0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 0.01 -0.26 -0.17 -0.51 0.43 0.28 0.02 -0.31 -0.19 0.49 -0.05 -0.03 0.02 -0.05 0.02 0.01 0.21 0.17 -0.05 -0.14 -0.27 0.05 -0.04 -0.13 0.03 0.03 0.07 -0.01 0.01 0.06 -0.04 -0.06 0.00 0.03 0.27 -0.10 -0.33 0.53 0.43 -0.06 0.00 0.28 0.20 0.05 -0.05 -0.24 0.05 0.11 0.25 -0.01 0.05 -0.04 0.21 0.15 -0.17 -0.39 -0.42 0.08 0.43 -0.07 0.08 -0.40 0.12 0.09 0.02 0.05 -0.04 -0.06 0.05 -0.09 -0.05 0.12 -0.08 0.02 -0.07 -0.04 -0.03 -0.16 0.02 -0.09 0.02 0.04 0.22 -0.18 0.00 0.16 0.19 0.04 0.10 0.06 -0.10 -0.16 0.26 0.15 -0.29 0.14 -0.26 0.02 -0.20 0.11 0.44 -0.38 0.00 0.22 0.03 -0.09 0.23 -0.01 -0.09 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