Gaussian 09 GINC-KIMIK2034 CBGUSER 000073787 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 193.9189 0 1 AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:11ClClClClSiCCHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7063.inp" -scrdir="/scratch/" chk=000073787.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000073787 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 28 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 5 6 7 7 7 5 5 6 6 6 7 8 9 10 11 2.0529 2.0526 1.7772 1.7772 1.8332 1.8451 1.0932 1.0946 1.0945 1.0944 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 1 1 1 2 2 6 3 3 3 4 4 5 5 5 5 9 9 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 6 7 6 7 7 4 5 8 5 8 8 9 10 11 10 11 11 103.9515 109.8033 108.948 109.8286 108.9377 114.8079 109.6588 109.6913 107.5404 109.6773 107.5376 112.6676 111.3561 111.437 111.4383 107.4375 107.4436 107.5115 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 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 4 8 3 4 8 3 4 8 9 10 11 9 10 11 9 10 11 -62.8846 176.6211 56.8748 -176.6033 62.9023 -56.844 60.253 -60.2414 -179.9877 -56.3948 63.5524 -176.3506 56.3915 176.3387 -63.5642 -179.989 -60.0419 60.0552 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 56 100 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= 2485 NPrTT= 10594 LenC2= 2184 LenP2D= 6416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 6.10D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01494 0.01652 0.06142 0.06340 0.06423 0.06587 0.07174 0.08166 0.11976 0.15193 0.15983 0.16000 0.16131 0.19580 0.19789 0.22048 0.23025 0.23122 0.24116 0.25375 0.27999 0.28658 0.29188 0.34233 0.34300 0.34405 0.34605 RFO step: Lambda=-1.01311681D-05. 1 2 3 0.00198585 0.00000824 0.00000000 0.00000821 0.00000723 0.00000723 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 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 4.12681 4.12669 3.54074 3.54083 3.64491 3.55023 2.07551 2.08497 2.08580 2.08580 1.88080 1.85529 1.93322 1.85534 1.93325 1.99992 1.93177 1.90563 1.86037 1.90556 1.86033 1.99959 1.92454 1.92126 1.92126 1.89674 1.89674 1.90283 -1.08420 3.08489 1.00039 -3.08479 1.08430 -1.00020 1.05706 -1.05703 -3.14153 -1.04298 1.04960 -3.13555 1.04302 3.13559 -1.04955 -3.14153 -1.04896 1.04908 0.00058 0.00059 -0.00023 -0.00024 -0.00140 -0.00030 -0.00018 -0.00027 -0.00010 -0.00010 -0.00021 -0.00015 0.00003 -0.00016 0.00003 0.00040 -0.00020 -0.00003 -0.00005 -0.00002 -0.00005 0.00032 0.00012 -0.00013 -0.00013 0.00003 0.00003 0.00007 -0.00032 -0.00005 -0.00019 0.00005 0.00033 0.00019 -0.00014 0.00014 0.00000 0.00011 0.00014 0.00007 -0.00011 -0.00007 -0.00014 0.00000 0.00004 -0.00004 0.00510 0.00514 0.00118 0.00117 -0.00278 -0.00097 -0.00102 -0.00103 -0.00089 -0.00089 -0.00070 -0.00195 0.00099 -0.00197 0.00099 0.00229 -0.00275 -0.00185 0.00131 -0.00184 0.00132 0.00378 0.00148 -0.00229 -0.00228 0.00096 0.00096 0.00126 -0.00415 0.00153 -0.00132 -0.00155 0.00413 0.00129 -0.00285 0.00284 -0.00001 -0.00020 0.00049 -0.00088 0.00021 0.00089 -0.00047 0.00000 0.00068 -0.00069 -0.00038 -0.00035 -0.00101 -0.00102 -0.00461 -0.00057 0.00022 -0.00011 0.00048 0.00048 -0.00329 0.00067 0.00010 0.00065 0.00009 0.00151 -0.00023 0.00083 -0.00090 0.00084 -0.00089 0.00026 -0.00007 0.00067 0.00067 -0.00016 -0.00015 -0.00099 -0.00120 -0.00195 -0.00159 0.00194 0.00119 0.00156 0.00038 -0.00037 -0.00001 0.00201 0.00219 0.00182 -0.00199 -0.00181 -0.00218 0.00000 0.00018 -0.00019 0.00472 0.00479 0.00017 0.00014 -0.00739 -0.00155 -0.00080 -0.00114 -0.00041 -0.00041 -0.00401 -0.00129 0.00109 -0.00132 0.00108 0.00381 -0.00300 -0.00103 0.00041 -0.00101 0.00043 0.00404 0.00142 -0.00162 -0.00162 0.00080 0.00081 0.00026 -0.00535 -0.00042 -0.00290 0.00039 0.00532 0.00284 -0.00246 0.00246 -0.00002 0.00182 0.00268 0.00095 -0.00178 -0.00092 -0.00265 0.00000 0.00086 -0.00087 4.13153 4.13148 3.54091 3.54097 3.63753 3.54868 2.07472 2.08382 2.08539 2.08539 1.87679 1.85400 1.93431 1.85402 1.93433 2.00372 1.92877 1.90459 1.86078 1.90455 1.86075 2.00364 1.92596 1.91964 1.91964 1.89755 1.89755 1.90309 -1.08955 3.08447 0.99749 -3.08440 1.08961 -0.99736 1.05460 -1.05457 -3.14155 -1.04116 1.05228 -3.13460 1.04123 3.13467 -1.05221 -3.14153 -1.04810 1.04821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001400 0.000289 0.005329 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.441982e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 5 6 7 7 7 5 5 6 6 6 7 8 9 10 11 2.1838 2.1838 1.8737 1.8737 1.9288 1.8787 1.0983 1.1033 1.1038 1.1038 -DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 2 2 6 3 3 3 4 4 5 5 5 5 9 9 10 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 2 6 7 6 7 7 4 5 8 5 8 8 9 10 11 10 11 11 107.7618 106.3004 110.7655 106.3032 110.7669 114.5868 110.6821 109.1844 106.5913 109.1807 106.5888 114.5682 110.2681 110.0803 110.0802 108.6753 108.6751 109.0239 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D14 D15 D16 D17 1 1 1 2 2 2 7 7 7 1 1 1 2 2 2 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 4 8 3 4 8 3 4 8 9 10 11 9 10 11 9 10 -62.1204 176.751 57.3183 -176.7457 62.1257 -57.3071 60.5651 -60.5636 -179.9963 -59.7582 60.1375 -179.6537 59.7606 179.6563 -60.1349 -179.9964 -60.1007 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 193.9189 AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:11ClClClClSiCCHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;; 0.000000 3.234100 0.000000 3.655910 4.771152 0.000000 4.771110 3.656275 2.905500 0.000000 2.052939 2.052552 2.951988 2.951796 0.000000 3.181989 3.182155 1.777156 1.777230 1.833165 0.000000 3.174713 3.174187 3.619826 3.619402 1.845085 3.098894 0.000000 3.364708 3.364804 2.350398 2.350426 2.469854 1.093192 4.046490 0.000000 3.329913 3.329367 4.603901 4.603605 2.464466 4.034655 1.094643 4.882323 0.000000 3.394724 4.150947 3.290209 3.993923 2.465455 3.346565 1.094520 4.345844 1.764733 0.000000 4.151392 3.394305 3.994478 3.289842 2.465410 3.346654 1.094434 4.345820 1.764732 1.765400 0.000000 1.1954238 0.8620212 0.6106489 -10.01605 -9.90679 -9.21578 -9.21577 -9.19607 -9.19601 -7.04181 -7.04181 -7.02751 -7.02750 -7.02696 -7.02696 -7.01869 -7.01863 -7.00902 -7.00897 -7.00885 -7.00879 -5.16973 -3.58288 -3.58023 -3.57600 -0.87390 -0.80619 -0.78888 -0.77038 -0.67021 -0.62445 -0.50451 -0.46296 -0.43925 -0.42524 -0.40341 -0.38054 -0.36686 -0.36435 -0.31706 -0.31279 -0.30844 -0.30203 -0.29777 -0.29246 -0.28048 -0.27227 -0.06068 -0.04904 -0.00364 0.01923 0.02780 0.06577 0.12095 0.13866 0.14017 0.14894 0.23163 0.24432 0.24799 0.26213 0.27191 0.29957 0.35518 0.36600 0.39079 0.44669 0.57097 0.57244 0.58627 0.59162 0.62113 0.66319 0.68770 0.69350 0.69510 0.73656 0.73911 0.74154 0.78993 0.79440 0.84853 0.88528 0.94329 0.98323 1.06994 1.07574 1.12179 1.15177 4.72899 4.77029 4.90000 5.40510 5.83251 5.85554 5.86062 5.86151 5.86155 5.87628 5.88009 5.88832 5.91197 5.91225 5.93139 5.95511 8.60888 8.62640 8.74665 8.75623 22.47723 22.56982 142.76107 217.47789 217.50898 217.63927 217.63977 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73532 -100.73531 -100.71407 -100.71402 -65.54372 -10.01605 -9.90679 -9.21578 -9.21577 -9.19607 -9.19601 -7.04181 -7.04181 -7.02751 -7.02750 -7.02696 -7.02696 -7.01869 -7.01863 -7.00902 -7.00897 -7.00885 -7.00879 -5.16973 -3.58288 -3.58023 -3.57600 -0.87390 -0.80619 -0.78888 -0.77038 -0.67021 -0.62445 -0.50451 -0.46296 -0.43925 -0.42524 -0.40341 -0.38054 -0.36686 -0.36435 -0.31706 -0.31279 -0.30844 -0.30203 -0.29777 -0.29246 -0.28048 -0.27227 -0.06068 -0.04904 -0.00364 0.01923 0.02780 0.06577 0.12095 0.13866 0.14017 0.14894 0.23163 0.24432 0.24799 0.26213 0.27191 0.29957 0.35518 0.36600 0.39079 0.44669 0.57097 0.57244 0.58627 0.59162 0.62113 0.66319 0.68770 0.69350 0.69510 0.73656 0.73911 0.74154 0.78993 0.79440 0.84853 0.88528 0.94329 0.98323 1.06994 1.07574 1.12179 1.15177 4.72899 4.77029 4.90000 5.40510 5.83251 5.85554 5.86062 5.86151 5.86155 5.87628 5.88009 5.88832 5.91197 5.91225 5.93139 5.95511 8.60888 8.62640 8.74665 8.75623 22.47723 22.56982 142.76107 217.47789 217.50898 217.63927 217.63977 0.00000 0.00000 0.00085 0.39718 0.00000 0.00000 0.00000 -0.00007 -0.00001 -0.01514 -0.11584 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00152 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00002 0.00000 0.00274 0.02250 -0.00593 0.02472 -0.00606 -0.00413 -0.00807 -0.00490 0.00318 0.00513 0.00435 0.00171 0.00220 -0.00462 0.00021 -0.00069 -0.00011 0.00010 0.00016 0.00027 -0.00004 0.00017 0.00396 0.00426 -0.00760 -0.00100 0.00557 -0.00078 -0.00274 -0.00099 -0.00122 -0.00102 -0.00079 0.00124 -0.00118 0.00139 -0.00134 -0.00754 0.00208 -0.00002 0.00158 0.00311 0.00841 0.00493 -0.01450 0.00864 -0.00110 -0.00173 -0.00190 -0.00211 0.00209 0.00068 0.00340 0.00027 -0.00561 -0.01308 0.00912 -0.00617 0.01245 0.01038 -0.00562 0.00495 0.00697 0.00575 -0.00380 0.00324 -0.00044 0.00214 0.00060 -0.00011 -0.00023 -0.00006 0.00058 -0.00102 -0.00074 0.00077 0.00046 -0.00052 0.00423 -0.00484 -0.05696 -0.01804 0.07633 -0.05326 0.00016 0.00010 -0.00193 -0.81305 0.26641 -0.77854 -0.97926 0.00000 0.00000 0.00144 0.67118 0.00001 -0.00001 0.00000 -0.00022 -0.00004 -0.04267 -0.32647 0.00000 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-0.00385 -0.00083 0.00380 0.00676 -0.00332 0.00554 0.00559 -0.01607 -0.00909 -0.01607 -0.00600 -0.00711 0.02061 0.00620 0.00300 -0.00140 0.00089 -0.00306 0.00001 0.00002 -0.00001 0.00000 0.00025 -0.00054 0.00343 -0.00015 0.00056 -0.00036 0.00023 -0.00018 0.00008 -0.00046 -0.00015 0.00022 -0.00085 0.00040 0.00032 -0.00070 0.00032 0.00062 -0.00029 0.00385 -0.00048 -0.00119 -0.00401 0.00182 -0.00177 0.00510 0.00000 0.00330 -0.00553 -0.02101 -0.01751 0.02210 0.05600 0.11014 -0.06640 -0.05297 0.08761 -0.01091 0.02800 0.04592 0.05955 -0.07647 -0.04188 -0.00047 0.00618 -0.02019 -0.05611 0.12178 0.11390 -0.26749 -0.43502 0.34486 1.45886 0.10682 -1.73841 -0.29921 -0.35257 0.23747 -0.47565 0.39424 -0.49449 0.35497 -0.53771 -0.08996 1.00691 -0.12970 -0.06843 0.05864 -0.31580 -0.10605 0.22472 0.17011 0.18901 0.06879 0.09001 -0.01081 0.28043 -0.47310 0.20230 -1.00857 0.26524 1.00854 -0.22840 -0.97944 1.97184 -1.05115 -0.55770 0.06460 0.08660 0.24847 -0.23417 0.03343 -0.05087 0.01034 0.02514 -0.12609 0.03902 -0.02314 0.00251 -0.05708 0.02142 -0.03897 -0.05298 0.03444 -0.03114 0.01148 0.01022 0.01984 -0.14650 -0.04492 -0.00528 -0.00788 -0.00156 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74382 1.22405 0.97400 1.01195 1.06869 0.97005 1.79687 1.79315 1.79927 0.22754 0.22764 0.22736 0.85036 0.80533 0.88087 0.89425 0.81107 0.92809 0.74382 1.22405 0.97400 1.01194 1.06869 0.97006 1.79686 1.79316 1.79927 0.22754 0.22764 0.22736 0.85030 0.80550 0.88088 0.89408 0.81112 0.92796 0.74385 1.22400 0.97441 1.01133 1.09055 0.91400 1.79761 1.78890 1.80138 0.22777 0.22822 0.22725 0.85755 0.74978 0.90840 0.84947 0.61449 0.89557 0.74385 1.22400 0.97441 1.01133 1.09054 0.91401 1.79761 1.78889 1.80138 0.22777 0.22822 0.22725 0.85760 0.74967 0.90845 0.84958 0.61434 0.89570 0.74963 1.22043 0.89659 1.08353 0.88513 0.23130 1.97583 1.97103 1.97996 0.00858 0.00933 0.00650 0.45596 0.42856 0.51141 0.18962 0.15522 0.25732 1.17429 0.81403 0.70261 0.97190 0.92477 0.74304 0.98754 0.17719 0.10393 0.34582 1.17408 0.81443 0.70767 0.81044 0.93926 0.93949 0.91902 0.22843 0.23261 0.20896 0.50443 0.10631 0.50108 0.21987 0.50170 0.22591 0.50173 0.22584 -0.7983 0.0021 -1.2486 1.4820 -82.2505 -82.0453 -72.7133 0.0039 -3.9223 -0.0013 -3.2475 -3.0423 6.2897 0.0039 -3.9223 -0.0013 -10.0013 0.0249 -20.5922 -10.5367 0.0056 -12.1372 -4.6515 0.0031 -12.5013 -0.0009 -1191.0054 -800.7295 -348.1469 0.0305 -39.3998 0.0261 -0.0177 -40.2876 -0.0149 -334.8824 -251.4798 -192.5268 -0.0046 -6.8703 0.0107 0 0 0 0 0 0 0 0 0 0 0 193.9189 AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:11ClClClClSiCCHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;; 0.000000 3.528093 0.000000 3.745062 4.990062 0.000000 4.990086 3.745120 3.082438 0.000000 2.183815 2.183753 3.099377 3.099345 0.000000 3.294513 3.294521 1.873681 1.873728 1.928805 0.000000 3.347799 3.347774 3.760617 3.760533 1.878700 3.203935 0.000000 3.481441 3.481375 2.427387 2.427394 2.586150 1.098315 4.166520 0.000000 3.510578 3.510590 4.747508 4.747462 2.486548 4.142788 1.103318 5.009611 0.000000 3.511233 4.320880 3.384091 4.122098 2.484289 3.420955 1.103755 4.430637 1.793174 0.000000 4.320917 3.511198 4.122267 3.384039 2.484289 3.421014 1.103758 4.430655 1.793174 1.797438 0.000000 1.0428183 0.8155880 0.5579338 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= 114 114 114 114 114 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 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= 2485 NPrTT= 10594 LenC2= 2163 LenP2D= 6329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.70D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 114 114 114 114 114 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -2207.65809428708 -2207.70736273100 -0.049268443912 -2207.77775727563 -0.070394544634 -2207.79229518259 -0.014537906961 -2207.79474875388 -0.002453571295 -2207.79486338263 -0.000114628749 -2207.79487296050 -0.000009577862 -2207.79487446740 -0.000001506904 -2207.79515100819 -0.000276540791 -2207.79515125073 -0.000000242543 -2207.79515125443 -0.000000003694 -2207.79515126242 -0.000000007989 -2207.79515126248 -0.000000000063 -2207.79515126248 -0.000000000003 -2207.79515126250 -0.000000000019 -2207.79515126 15 2.202164465717e+03 -6.721625972953e+03 1.572687637332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25652707. IVT= 61760 IEndB= 61760 NGot= 939524096 MDV= 914811606 LenX= 914811606 LenY= 914797241 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.14073574e-01 8.45039598e-04 -4.91228866e-01 1 2 3 4 5 6 7 8 9 10 11 17 17 17 17 14 6 6 1 1 1 1 0.019599932 -0.041565953 0.017773514 0.019687820 0.041672582 0.017869076 -0.018970192 -0.037687314 -0.010447747 -0.018966119 0.037689963 -0.010423940 0.000184598 -0.000116800 -0.034901222 0.001877752 0.000015585 0.029216117 -0.003549278 -0.000056442 -0.010472545 -0.000085579 -0.000002593 0.004305075 0.006117814 0.000001839 0.000686260 -0.002939398 -0.005634297 -0.001794192 -0.002957350 0.005683430 -0.001810394 0.041672582 0.018250329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2207.81836123020 -2207.81839779591 -0.000036565711 -2207.81839899355 -0.000001197639 -2207.81840707899 -0.000008085439 -2207.81840759213 -0.000000513143 -2207.81840761993 -0.000000027802 -2207.81840762175 -0.000000001823 -2207.81840762182 -0.000000000066 -2207.81840762184 -0.000000000015 -2207.81840762 9 2.201271636521e+03 -6.653037535734e+03 1.539010931562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25652707. IVT= 61760 IEndB= 61760 NGot= 939524096 MDV= 914811606 LenX= 914811606 LenY= 914797241 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= 7021 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733595 -100.733589 -100.715456 -100.715446 -65.563463 -10.032127 -9.923804 -9.211974 -9.211961 -9.194747 -9.194726 -7.038330 -7.038323 -7.024008 -7.024001 -7.023460 -7.023454 -7.018119 -7.018108 -7.007867 -7.007857 -7.007741 -7.007730 -5.181677 -3.594925 -3.592664 -3.588903 -0.836732 -0.779803 -0.772761 -0.757739 -0.675785 -0.623799 -0.498740 -0.446123 -0.425012 -0.413244 -0.405515 -0.381616 -0.361364 -0.360087 -0.307555 -0.304612 -0.303412 -0.297729 -0.295981 -0.290995 -0.280737 -0.274620 -0.100698 -0.075446 -0.059501 -0.004553 0.000288 0.041750 0.111698 0.123173 0.131558 0.136800 0.222982 0.236078 0.241618 0.269688 0.277585 0.307049 0.345902 0.354665 0.384263 0.428304 0.566682 0.569311 0.584956 0.592162 0.622727 0.652530 0.686975 0.688401 0.703103 0.724792 0.727975 0.737142 0.766554 0.780879 0.830407 0.879633 0.928945 0.939940 1.054714 1.058706 1.099127 1.112406 4.723672 4.756580 4.866997 5.386090 5.827636 5.851619 5.853702 5.859142 5.863113 5.877401 5.883390 5.890517 5.900985 5.907052 5.910623 5.930761 8.569730 8.599745 8.687179 8.688019 22.449126 22.546088 142.716155 217.431269 217.471943 217.559673 217.566810 137.017066 137.017067 137.016940 137.016942 92.155501 15.958317 15.954940 21.398645 21.398683 21.397461 21.397391 20.479281 20.479333 20.498005 20.498094 20.498667 20.498671 20.480904 20.480915 20.495981 20.495982 20.496074 20.496088 13.061593 12.098049 12.100341 12.102324 2.415391 2.893286 3.154280 3.212248 1.482352 2.274937 1.796289 1.645773 1.971979 1.392256 1.294478 1.385342 2.134459 1.684896 2.264015 2.301645 2.367499 2.356128 2.284702 2.426573 2.577653 2.330381 2.899092 2.467882 2.737845 2.188128 1.558680 1.533969 1.323247 1.280336 1.219854 1.078510 1.476686 1.463106 1.354208 1.631980 1.679606 2.061652 2.119647 2.103145 1.787809 2.573100 3.210657 3.428281 3.363359 3.183327 3.243408 3.316698 3.221972 3.224400 3.106375 3.307848 3.184773 3.331539 3.580990 3.296918 3.144969 3.095932 3.365168 3.905741 2.749383 2.657682 2.733358 2.747540 9.754727 10.193864 9.690809 21.485548 16.534194 16.558101 16.519256 16.515598 16.523857 16.518756 16.515385 16.573851 16.559666 16.512591 16.614312 16.484500 34.719788 34.749880 34.778115 34.754673 57.393563 57.394898 369.713387 561.635082 561.691954 561.782257 561.778520 2.201271636521D+03 PT166.100S Tue Jun 6 23:03:01 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Si C C H H H H -0.234340 -0.234227 0.095473 0.095399 0.984091 -0.945117 -0.974389 0.389254 0.279040 0.272389 0.272427 0.00000 -10.03213 -9.92380 -9.21197 -9.21196 -9.19475 -9.19473 -7.03833 -7.03832 -7.02401 -7.02400 -7.02346 -7.02345 -7.01812 -7.01811 -7.00787 -7.00786 -7.00774 -7.00773 -5.18168 -3.59493 -3.59266 -3.58890 -0.83673 -0.77980 -0.77276 -0.75774 -0.67579 -0.62380 -0.49874 -0.44612 -0.42501 -0.41324 -0.40551 -0.38162 -0.36136 -0.36009 -0.30755 -0.30461 -0.30341 -0.29773 -0.29598 -0.29100 -0.28074 -0.27462 -0.10070 -0.07545 -0.05950 -0.00455 0.00029 0.04175 0.11170 0.12317 0.13156 0.13680 0.22298 0.23608 0.24162 0.26969 0.27758 0.30705 0.34590 0.35466 0.38426 0.42830 0.56668 0.56931 0.58496 0.59216 0.62273 0.65253 0.68698 0.68840 0.70310 0.72479 0.72797 0.73714 0.76655 0.78088 0.83041 0.87963 0.92895 0.93994 1.05471 1.05871 1.09913 1.11241 4.72367 4.75658 4.86700 5.38609 5.82764 5.85162 5.85370 5.85914 5.86311 5.87740 5.88339 5.89052 5.90098 5.90705 5.91062 5.93076 8.56973 8.59974 8.68718 8.68802 22.44913 22.54609 142.71615 217.43127 217.47194 217.55967 217.56681 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73359 -100.73359 -100.71546 -100.71545 -65.56346 -10.03213 -9.92380 -9.21197 -9.21196 -9.19475 -9.19473 -7.03833 -7.03832 -7.02401 -7.02400 -7.02346 -7.02345 -7.01812 -7.01811 -7.00787 -7.00786 -7.00774 -7.00773 -5.18168 -3.59493 -3.59266 -3.58890 -0.83673 -0.77980 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0.00072 0.00056 0.00358 0.00000 -0.00115 -0.00306 0.00097 -0.00086 0.00000 0.00000 0.00580 -0.01291 -0.03709 0.02315 -0.00002 0.09195 -0.00003 0.14816 -0.00015 -0.06909 0.03636 0.02180 0.00006 -0.00001 -0.01445 0.00000 -0.00001 0.00740 0.02059 0.00001 -0.03620 0.00003 0.41533 -0.20080 1.26476 -0.25508 1.84506 0.00029 0.04498 0.00001 0.01092 -0.00010 -0.22151 -0.25727 0.71149 -0.00012 0.92837 0.64048 0.06065 -0.00008 -0.00007 -0.14942 0.19404 0.00006 -0.00003 0.04726 0.23154 0.00011 0.10896 -0.00004 -0.00020 -0.80065 -0.62403 0.30840 1.15088 -0.00001 2.00678 -0.00133 0.22096 -1.29038 0.00001 0.08956 0.18515 -0.21375 -0.00598 -0.03995 -0.00001 -0.00003 -0.00125 -0.11426 -0.00006 0.00001 -0.07106 -0.00004 -0.04261 0.00000 0.00002 -0.01681 0.04539 0.00025 -0.00651 -0.14299 -0.04084 0.00000 -0.00305 0.00001 0.00787 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00014 -0.00040 -0.00005 0.00012 0.00006 0.00020 0.00002 -0.00007 0.00001 0.00008 0.00013 -0.00007 0.00005 0.00005 -0.00002 -0.00002 0.00001 -0.00011 -0.00038 -0.00012 -0.00004 -0.00009 0.00345 0.01225 -0.00081 0.00134 0.12541 -0.02756 -0.05385 -0.02821 -0.06981 -0.10569 -0.19150 -0.07326 -0.10945 -0.07677 -0.02311 0.01948 0.01739 -0.02397 -0.02918 0.01909 -0.00424 -0.01996 -0.01381 0.04027 0.03414 0.08895 -0.03028 -0.04875 -0.00732 -0.08218 -0.04315 0.12030 -0.00830 0.06455 0.07493 0.02670 -0.00069 -0.06155 -0.02077 0.00872 0.03659 0.09369 0.00326 0.06980 0.06476 -0.04725 -0.00622 -0.14286 0.02128 -0.04512 0.03276 -0.01376 -0.02816 -0.07244 -0.15491 -0.14183 0.09431 0.11486 -0.37808 -0.03058 0.58037 -1.03274 0.64457 0.44233 0.01633 0.01073 0.00228 0.03167 0.00819 0.01506 -0.01629 -0.01456 -0.00009 -0.00054 -0.00345 0.00562 0.00826 -0.00236 0.00044 -0.00691 0.01513 -0.00814 -0.01245 0.00326 -0.00716 0.01995 0.00614 0.00273 -0.00122 -0.00071 -0.00229 0.00001 0.00001 0.00000 0.00000 0.00024 -0.00039 0.00331 0.00027 0.00039 0.00007 -0.00010 0.00003 0.00014 0.00025 -0.00032 -0.00073 0.00039 -0.00037 -0.00024 0.00011 -0.00019 -0.00026 0.00073 0.00362 0.00062 -0.00130 -0.00368 0.00080 -0.00214 -0.00438 0.00082 0.00543 -0.00539 -0.02848 -0.02172 -0.04664 -0.07366 -0.11916 -0.03581 -0.06856 -0.06893 -0.02696 0.01042 -0.04255 -0.04222 -0.06136 0.04680 0.00245 -0.00253 -0.02822 0.05450 0.08509 0.22866 0.04661 -0.41038 0.07634 -1.42478 -0.40111 1.72180 -0.25606 0.28153 0.30362 0.47830 0.27326 -0.41117 -0.34175 -0.37149 -0.19091 0.92851 -0.00769 -0.15344 -0.03441 -0.27980 -0.09423 -0.16636 -0.13864 0.18393 0.00694 -0.05015 0.25896 -0.05907 0.24753 -0.48863 -0.94763 0.20172 1.06921 0.12220 -0.96467 1.91673 -1.06366 -0.17578 -0.06887 0.08237 0.23173 -0.23248 -0.02359 -0.03383 0.10943 0.05385 0.00283 -0.01903 0.00877 -0.03538 -0.04190 0.01474 0.00414 0.04030 -0.01994 -0.02120 -0.00291 0.00589 0.01805 -0.14195 -0.04264 -0.00220 -0.00574 -0.00119 -0.00140 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00014 -0.00040 0.00010 0.00009 0.00016 -0.00014 0.00004 -0.00006 0.00005 0.00006 -0.00005 0.00013 -0.00006 -0.00004 -0.00001 -0.00002 -0.00010 0.00003 -0.00038 0.00012 -0.00004 -0.00009 0.00345 0.01226 0.00080 -0.00133 0.12541 -0.02756 -0.05385 -0.02820 0.06984 -0.10560 0.19156 -0.07321 0.10916 -0.07720 -0.02310 0.01952 -0.01734 0.02394 -0.02918 -0.01913 0.00425 -0.01996 -0.01381 -0.04027 0.03415 -0.08895 -0.03026 -0.04875 -0.00736 -0.08220 -0.04309 -0.12031 -0.00831 -0.06455 0.07493 -0.02669 -0.00068 -0.06156 -0.02079 -0.00870 0.03657 0.09369 0.00323 -0.06980 -0.06479 -0.04719 -0.00624 0.14286 -0.02125 -0.04515 0.03278 0.01374 -0.02820 0.07242 0.15481 -0.14192 0.09434 0.11485 -0.37804 0.03071 0.58163 1.03199 0.64474 0.44220 -0.01633 0.01073 0.00228 0.03167 0.00819 0.01507 0.01628 0.01456 -0.00011 -0.00054 0.00345 -0.00562 0.00825 0.00236 0.00044 0.00691 -0.01513 -0.00814 -0.01241 -0.00341 -0.00716 0.01995 0.00614 -0.00273 -0.00122 0.00070 -0.00229 0.00001 0.00001 0.00000 0.00000 0.00024 -0.00039 0.00331 -0.00009 0.00047 0.00001 0.00012 -0.00013 0.00005 -0.00040 -0.00006 0.00028 -0.00078 0.00032 0.00030 -0.00020 0.00010 0.00065 -0.00042 0.00362 -0.00062 -0.00130 -0.00368 0.00080 -0.00214 0.00438 -0.00083 0.00543 -0.00539 -0.02848 -0.02171 0.04667 -0.07360 0.11920 -0.03578 0.06830 -0.06920 -0.02697 0.01022 0.04255 0.04213 -0.06138 -0.04688 -0.00244 -0.00253 -0.02823 -0.05448 0.08511 -0.22864 0.04666 -0.41037 0.07596 -1.42513 -0.40030 -1.72166 -0.25619 -0.28153 0.30365 -0.47798 0.27361 -0.41115 -0.34172 0.37169 -0.19097 0.92853 -0.00762 0.15343 0.03427 -0.27988 -0.09427 0.16638 0.13858 0.18399 0.00698 0.05044 0.25890 0.05909 -0.24776 -0.48850 -0.94764 0.20172 1.06917 -0.12234 -0.96700 -1.91541 -1.06403 -0.17549 0.06888 0.08235 0.23173 -0.23249 -0.02360 -0.03386 -0.10942 -0.05384 0.00292 -0.01903 -0.00877 0.03537 -0.04186 -0.01476 0.00415 -0.04031 0.01993 -0.02120 -0.00285 -0.00591 0.01806 -0.14195 -0.04265 0.00220 -0.00574 0.00119 -0.00141 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74384 1.22402 0.97428 1.01228 1.07369 0.96621 1.79766 1.79089 1.79895 0.22801 0.22846 0.22789 0.85392 0.76767 0.87072 0.92795 0.82162 0.94632 0.74384 1.22402 0.97428 1.01228 1.07369 0.96621 1.79766 1.79090 1.79894 0.22801 0.22846 0.22789 0.85388 0.76779 0.87065 0.92790 0.82173 0.94622 0.74387 1.22398 0.97466 1.01161 1.09225 0.92082 1.79756 1.78754 1.80142 0.22810 0.22875 0.22759 0.85281 0.72695 0.90485 0.87397 0.64535 0.92272 0.74387 1.22398 0.97466 1.01161 1.09225 0.92083 1.79756 1.78753 1.80143 0.22810 0.22875 0.22759 0.85287 0.72680 0.90493 0.87407 0.64514 0.92288 0.74968 1.22037 0.89786 1.08346 0.87873 0.32664 1.97247 1.96845 1.97814 0.01086 0.01137 0.00781 0.41233 0.38157 0.48474 0.19512 0.18271 0.23806 1.17462 0.81398 0.71262 0.96941 0.85867 0.68645 0.96125 0.18852 0.12498 0.30487 1.17413 0.81445 0.70854 0.82677 0.93896 0.93931 0.89076 0.23130 0.22801 0.20881 0.50147 0.12984 0.49769 0.22422 0.49707 0.22875 0.49707 0.22875 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Si C C H H H H -0.254372 -0.254360 0.035205 0.035172 0.999630 -0.795362 -0.961043 0.368681 0.278095 0.274177 0.274177 0.00000 -1.96274368e-01 3.45136204e-04 -6.68699698e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4989 0.0009 -1.6997 1.7714 -83.1410 -83.1618 -72.4446 0.0024 -4.5569 -0.0031 -3.5585 -3.5793 7.1379 0.0024 -4.5569 -0.0031 -8.7920 0.0082 -26.2590 -11.4693 -0.0007 -14.5510 -4.5179 -0.0037 -14.7979 -0.0027 -1256.3601 -916.3509 -369.5302 0.0380 -43.4420 0.0322 -0.0881 -44.2260 -0.0869 -366.2490 -265.1422 -216.0279 -0.0303 -7.5033 0.0163 0 -2207.8184076 6.076E-9 5.686E-4 -2.6456873,-2.6611457,5.306833,0.0017638,-3.387909,-0.0023395 C01 [X(C2H4Cl4Si1)] -0.1962744 0.0003451 -0.6686997 @ 0.000360908 -0.000324372 0.000403298 0.000365563 0.000335000 0.000408596 0.000027994 0.000276259 -0.000071363 0.000030007 -0.000281431 -0.000069635 -0.002446572 -0.000012699 -0.000924693 0.001531938 0.000008100 0.000110000 0.000545004 0.000001829 0.000051819 -0.000197691 -0.000001114 -0.000206696 -0.000251531 -0.000000277 0.000063769 0.000016915 0.000078416 0.000117374 0.000017464 -0.000079710 0.000117532 193.9189 AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:11ClClClClSiCCHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000073787 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C2H4Cl4Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.9189 0 1 AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:11ClClClClSiCCHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16792.inp" -scrdir="/scratch/" chk=000073787-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 000073787 1 2 3 4 5 6 7 8 9 10 11 35 35 35 35 28 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 27.9769284 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 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 (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| 0.002465 0.000581 0.011469 0.003855 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.912644e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.9366020872 118 244 118 49 49 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 0 193.9189 AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:11ClClClClSiCCHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;; 0.000000 3.528093 0.000000 3.745062 4.990062 0.000000 4.990085 3.745120 3.082438 0.000000 2.183815 2.183752 3.099377 3.099345 0.000000 3.294514 3.294521 1.873681 1.873728 1.928806 0.000000 3.347799 3.347773 3.760617 3.760532 1.878700 3.203934 0.000000 3.481441 3.481375 2.427387 2.427394 2.586150 1.098315 4.166519 0.000000 3.510578 3.510590 4.747509 4.747462 2.486548 4.142788 1.103319 5.009611 0.000000 3.511233 4.320880 3.384091 4.122098 2.484289 3.420955 1.103756 4.430637 1.793174 0.000000 4.320917 3.511198 4.122267 3.384039 2.484289 3.421013 1.103758 4.430655 1.793174 1.797438 0.000000 C2H4Cl4Si C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 193.9189 AuxInfo=1/0/N:7,6,3,4,1,2,5/E:(3,4)(5,6)/rA:11ClClClClSiCCHHHH/rB:;;;s1s2;s3s4s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;; 1.0428185 0.8155881 0.5579338 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= 2485 NPrTT= 10594 LenC2= 2163 LenP2D= 6329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 7.70D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 114 114 114 114 114 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -2207.68329189941 -2207.72728857092 -0.043996671504 -2207.79592036073 -0.068631789809 -2207.81234225058 -0.016421889849 -2207.81759886719 -0.005256616615 -2207.81823332912 -0.000634461927 -2207.81826887838 -0.000035549262 -2207.81827182097 -0.000002942590 -2207.81839907751 -0.000127256541 -2207.81839927624 -0.000000198727 -2207.81839927689 -0.000000000649 -2207.81839930561 -0.000000028723 -2207.81839930674 -0.000000001130 -2207.81839930674 0.000000000005 -2207.81839930675 -0.000000000018 -2207.81839930676 -0.000000000007 -2207.81839931 16 2.201271769920e+03 -6.653038042132e+03 1.539011270818e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25652895. IVT= 61948 IEndB= 61948 NGot= 402653184 MDV= 377940506 LenX= 377940506 LenY= 377926141 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= 7021 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= 402652952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25597418. 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= 7021 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= 9.39D-15 2.78D-09 XBig12= 1.76D+02 5.29D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 9.39D-15 2.78D-09 XBig12= 2.83D+01 9.78D-01. 33 vectors produced by pass 2 Test12= 9.39D-15 2.78D-09 XBig12= 3.96D-01 1.13D-01. 33 vectors produced by pass 3 Test12= 9.39D-15 2.78D-09 XBig12= 8.66D-04 6.40D-03. 31 vectors produced by pass 4 Test12= 9.39D-15 2.78D-09 XBig12= 4.04D-07 1.49D-04. 3 vectors produced by pass 5 Test12= 9.39D-15 2.78D-09 XBig12= 1.64D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 9.39D-15 2.78D-09 XBig12= 3.41D-15 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 169 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.863 0.001 99.944 -5.770 0.000 61.260 127.592 0.004 202.403 -19.427 -0.001 92.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT173.200S Tue Jun 6 23:04:11 2017 -100.73359 -100.73358 -100.71545 -100.71544 -65.56346 -10.03212 -9.92380 -9.21197 -9.21196 -9.19474 -9.19472 -7.03833 -7.03832 -7.02400 -7.02400 -7.02345 -7.02345 -7.01812 -7.01810 -7.00786 -7.00785 -7.00774 -7.00773 -5.18167 -3.59492 -3.59266 -3.58890 -0.83673 -0.77980 -0.77276 -0.75774 -0.67578 -0.62380 -0.49874 -0.44612 -0.42501 -0.41324 -0.40551 -0.38161 -0.36136 -0.36009 -0.30755 -0.30461 -0.30341 -0.29773 -0.29598 -0.29099 -0.28073 -0.27462 -0.10069 -0.07544 -0.05950 -0.00456 0.00031 0.04175 0.11171 0.12317 0.13157 0.13680 0.22303 0.23608 0.24162 0.26969 0.27759 0.30704 0.34588 0.35461 0.38427 0.42830 0.56668 0.56929 0.58496 0.59216 0.62272 0.65253 0.68698 0.68837 0.70310 0.72479 0.72799 0.73715 0.76656 0.78087 0.83041 0.87963 0.92893 0.93992 1.05473 1.05870 1.09911 1.11240 4.72367 4.75658 4.86702 5.38610 5.82764 5.85162 5.85368 5.85912 5.86307 5.87738 5.88336 5.89052 5.90099 5.90705 5.91061 5.93076 8.56973 8.59975 8.68718 8.68802 22.44913 22.54610 142.71616 217.43127 217.47195 217.55968 217.56681 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Si C C H H H H -0.254346 -0.254335 0.035196 0.035163 0.999537 -0.795328 -0.960964 0.368672 0.278084 0.274160 0.274160 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl Cl Cl Si C C -0.254346 -0.254335 0.035196 0.035163 0.999537 -0.426655 -0.134560 0.00000 -2.53326527e-01 -1.01287676e-04 6.49277098e-01 8.08629987e+01 8.88995745e-04 9.99441446e+01 -5.77019498e+00 -2.65094570e-04 6.12601996e+01 -12.3616 -9.4880 -0.0034 -0.0009 0.0021 6.3535 37.1631 88.7363 118.8988 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 37.0806 88.7326 118.8927 145.8416 152.1663 159.3844 172.1483 220.7982 237.6507 298.7323 437.4690 500.0794 577.9961 636.5091 703.5813 796.6180 881.3287 883.5880 1147.7052 1169.4520 1324.4517 1431.2430 1436.4414 3001.9951 3113.3849 3116.1119 3124.4963 15.3352 21.7074 5.3456 10.5463 1.0610 3.7518 9.8134 8.9788 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0.653616 6 0.186363e+01 0.270360 0.622526 7 0.177220e+01 0.248513 0.572223 8 0.152568e+01 0.183464 0.422441 9 0.146551e+01 0.165989 0.382203 10 0.130985e+01 0.117221 0.269911 11 0.113779e+01 0.056064 0.129092 12 0.109833e+01 0.040733 0.093790 13 0.106549e+01 0.027551 0.063439 0.100000e+01 0.000000 0.000000 0.107759e+09 8.032452 18.495405 0.125990e+07 6.100338 14.046547 000073787 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6439 -0.0003 1.6503 1.7715 -83.8075 -83.1615 -71.3630 -0.0009 3.4473 -0.0002 -4.3635 -3.7175 8.0810 -0.0009 3.4473 -0.0002 -5.2721 -0.0005 0.5502 -10.2960 0.0000 4.5863 -1.3586 -0.0002 4.2330 -0.0002 -1263.4037 -916.3471 -354.7984 -0.0038 1.3547 -0.0028 -0.0005 5.5738 0.0005 -365.7525 -263.2005 -213.7973 -0.0001 -7.1030 -0.0007 (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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2207.8183993 2.178E-9 5.811E-4 0.0590362 0.0693449 C01 [X(C2H4Cl4Si1)] -0.1963427 0.0003476 -0.6687186 -0.4900671 0.1768803 -0.0663892 0.2134516 -0.6240824 0.1445398 -0.0483971 0.1287079 -0.4109164 -0.4901568 -0.1768692 -0.0665569 -0.2134486 -0.6237759 -0.1446818 -0.0485882 -0.1288578 -0.4111096 -0.3492677 -0.2895231 -0.0443967 -0.1818522 -0.5493978 -0.0585418 -0.0124564 -0.119021 -0.1179693 -0.3491856 0.2895079 -0.0441926 0.1818077 -0.5496655 0.0582799 -0.0123026 0.1187445 -0.1178823 1.6316367 -0.0000602 0.1666114 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