Gaussian 09 GINC-KIMIK2019 CBGUSER 000028750 EM64L-G09RevD.01 3-May-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 186.84209999999996 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/rA:11BrClClCCCHHHHH/rB:;;s1s2;s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19173.inp" -scrdir="/scratch/" chk=000028750.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 000028750 1 2 3 4 5 6 7 8 9 10 11 79 35 35 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 5 5 6 6 6 4 4 5 5 6 7 8 9 10 11 1.9763 1.7887 1.7838 1.5315 1.5258 1.0959 1.0956 1.0953 1.0963 1.0967 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 5 3 3 3 4 4 7 4 4 4 9 9 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 5 6 5 6 6 4 7 8 7 8 8 9 10 11 10 11 11 106.8804 107.164 107.4352 111.2168 109.8769 113.9174 113.2862 106.9772 106.4776 111.5385 110.9707 107.2483 111.8786 111.1757 111.689 107.5247 107.1532 107.1655 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 6 6 6 1 1 1 2 2 2 5 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 3 7 8 3 7 8 3 7 8 9 10 11 9 10 11 9 10 11 178.9411 -60.2874 59.2282 -64.5772 56.1943 175.7099 60.2536 -178.9749 -59.4593 175.8915 -63.8737 55.7759 59.9673 -179.7979 -60.1483 -65.5759 54.659 174.3085 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= 1431 NPrTT= 6340 LenC2= 1379 LenP2D= 4692. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 7.29D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00415 0.00593 0.04192 0.05176 0.05663 0.05822 0.06070 0.07088 0.12277 0.13857 0.15323 0.15835 0.16006 0.16185 0.17028 0.18885 0.20459 0.23076 0.26470 0.27970 0.29977 0.30492 0.34091 0.34119 0.34201 0.34486 0.35104 RFO step: Lambda=-3.02697910D-07. 1 2 0.00128119 0.00000090 0.00000152 0.00000125 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 3.88811 3.56116 3.56680 2.89138 2.87855 2.07470 2.07882 2.08610 2.08690 2.07995 1.87984 1.81222 1.90268 1.91159 1.90525 2.04446 1.94643 1.85174 1.84200 1.95069 1.92685 1.94211 1.90755 1.92165 1.93049 1.90093 1.90251 1.90036 3.08572 -1.12786 1.04378 -1.19360 0.87601 3.04765 0.98754 3.05715 -1.05440 3.12627 -1.06958 1.03155 1.07711 -3.11874 -1.01761 -1.10720 0.98014 3.08126 -0.00001 -0.00006 -0.00002 -0.00008 0.00000 0.00005 0.00008 0.00006 0.00004 0.00002 0.00001 0.00004 0.00007 0.00006 0.00004 -0.00021 -0.00011 0.00005 0.00007 0.00005 -0.00005 0.00000 -0.00001 -0.00006 0.00000 0.00004 0.00001 0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00004 0.00003 -0.00005 -0.00003 -0.00003 0.00004 0.00004 0.00003 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00023 -0.00011 -0.00044 0.00023 0.00009 0.00002 0.00004 0.00003 0.00000 -0.00001 0.00007 -0.00016 -0.00004 0.00018 0.00014 -0.00020 0.00007 0.00036 0.00022 -0.00014 -0.00038 -0.00010 -0.00015 -0.00007 -0.00001 0.00011 0.00005 0.00008 -0.00161 -0.00120 -0.00169 -0.00153 -0.00111 -0.00161 -0.00133 -0.00092 -0.00141 0.00047 0.00047 0.00052 0.00033 0.00033 0.00037 0.00011 0.00011 0.00016 -0.00063 -0.00044 0.00007 -0.00038 -0.00003 0.00016 0.00016 0.00012 0.00009 0.00010 0.00057 0.00051 0.00035 -0.00020 -0.00022 -0.00084 -0.00034 -0.00009 0.00010 0.00043 0.00005 -0.00018 0.00020 -0.00030 0.00010 0.00003 -0.00002 -0.00001 -0.00050 -0.00055 -0.00044 0.00032 0.00027 0.00038 -0.00082 -0.00087 -0.00076 -0.00022 -0.00025 -0.00039 -0.00098 -0.00101 -0.00115 0.00014 0.00012 -0.00002 -0.00040 -0.00055 -0.00037 -0.00015 0.00005 0.00017 0.00021 0.00015 0.00010 0.00009 0.00064 0.00035 0.00030 -0.00002 -0.00008 -0.00104 -0.00028 0.00028 0.00032 0.00030 -0.00033 -0.00028 0.00005 -0.00037 0.00009 0.00014 0.00003 0.00007 -0.00211 -0.00175 -0.00214 -0.00121 -0.00084 -0.00123 -0.00215 -0.00179 -0.00217 0.00025 0.00022 0.00013 -0.00065 -0.00068 -0.00077 0.00025 0.00023 0.00013 3.88770 3.56062 3.56642 2.89123 2.87861 2.07487 2.07903 2.08625 2.08700 2.08005 1.88048 1.81257 1.90298 1.91158 1.90517 2.04342 1.94615 1.85201 1.84232 1.95099 1.92653 1.94183 1.90760 1.92128 1.93057 1.90107 1.90254 1.90043 3.08360 -1.12961 1.04164 -1.19481 0.87517 3.04642 0.98539 3.05536 -1.05657 3.12652 -1.06936 1.03167 1.07645 -3.11942 -1.01839 -1.10695 0.98036 3.08139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000053 0.005429 0.001281 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.484191e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 5 5 6 6 6 4 4 5 5 6 7 8 9 10 11 2.0575 1.8845 1.8875 1.5301 1.5233 1.0979 1.1001 1.1039 1.1043 1.1007 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 1 1 1 2 2 5 3 3 3 4 4 7 4 4 4 9 9 10 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 2 5 6 5 6 6 4 7 8 7 8 8 9 10 11 10 11 11 107.7067 103.8324 109.0153 109.5263 109.1625 117.1389 111.5222 106.0968 105.5388 111.7663 110.4006 111.2746 109.2947 110.1025 110.6087 108.9154 109.0057 108.8824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 3 7 8 3 7 8 3 7 8 9 10 11 9 10 11 9 10 176.7986 -64.6215 59.8041 -68.3882 50.1917 174.6173 56.5817 175.1616 -60.4128 179.122 -61.2822 59.1033 61.7138 -178.6905 -58.305 -63.4381 56.1576 -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 0 186.84209999999996 AuxInfo=1/0/N:6,5,4,1,3,2/rA:11BrClClCCCHHHHH/rB:;;s1s2;s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.026229 0.000000 4.515376 3.381857 0.000000 1.976250 1.788732 2.772624 0.000000 2.835031 2.743691 1.783813 1.531496 0.000000 2.835562 2.717229 3.242641 1.525756 2.562829 0.000000 3.005327 2.930981 2.350456 2.186063 1.095914 3.513167 0.000000 2.986543 3.720061 2.343265 2.178700 1.095569 2.829195 1.764459 0.000000 3.846053 2.934887 2.909418 2.184767 2.888501 1.095331 3.883730 3.267099 0.000000 3.036799 3.703295 3.552364 2.176730 2.795428 1.096270 3.805139 2.618715 1.767684 0.000000 2.966258 2.934173 4.264932 2.183469 3.514303 1.096717 4.349282 3.808738 1.763835 1.764730 0.000000 2.3460066 0.8505057 0.7438841 -9.19536 -9.18937 -7.02133 -7.01521 -7.00699 -7.00679 -7.00127 -7.00063 -0.85805 -0.79994 -0.75277 -0.69146 -0.64722 -0.53543 -0.45697 -0.45169 -0.43382 -0.39462 -0.37863 -0.35921 -0.34802 -0.29153 -0.28325 -0.27574 -0.26744 -0.26295 -0.25516 -0.07681 -0.02934 0.00745 0.03650 0.04281 0.04830 0.09521 0.10504 0.11858 0.15110 0.17395 0.17543 0.18948 0.24575 0.25654 0.28713 0.30504 0.31962 0.33772 0.35923 0.37678 0.41297 0.44297 0.45537 0.47392 0.58375 0.61529 0.65772 0.68429 0.71044 0.71711 0.75411 0.82596 0.93055 0.94107 0.98539 1.06246 1.07013 1.09946 1.15559 1.19445 5.84914 5.85519 5.89153 5.89264 5.90106 5.93806 6.71724 8.69318 8.71402 22.40622 22.55739 22.59361 217.54283 217.58256 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 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 -100.71474 -100.70902 -10.03548 -9.97752 -9.91782 -9.19536 -9.18937 -7.02133 -7.01521 -7.00699 -7.00679 -7.00127 -7.00063 -0.85805 -0.79994 -0.75277 -0.69146 -0.64722 -0.53543 -0.45697 -0.45169 -0.43382 -0.39462 -0.37863 -0.35921 -0.34802 -0.29153 -0.28325 -0.27574 -0.26744 -0.26295 -0.25516 -0.07681 -0.02934 0.00745 0.03650 0.04281 0.04830 0.09521 0.10504 0.11858 0.15110 0.17395 0.17543 0.18948 0.24575 0.25654 0.28713 0.30504 0.31962 0.33772 0.35923 0.37678 0.41297 0.44297 0.45537 0.47392 0.58375 0.61529 0.65772 0.68429 0.71044 0.71711 0.75411 0.82596 0.93055 0.94107 0.98539 1.06246 1.07013 1.09946 1.15559 1.19445 5.84914 5.85519 5.89153 5.89264 5.90106 5.93806 6.71724 8.69318 8.71402 22.40622 22.55739 22.59361 217.54283 217.58256 -0.00002 -0.00003 0.00000 -0.00029 -0.00029 -0.00043 -0.00057 0.00015 0.00012 0.00007 -0.00001 0.00000 -0.00005 0.17547 -0.13912 0.46002 -0.27433 0.09848 -0.12494 -0.00268 0.14656 0.06277 -0.01192 -0.03159 -0.00580 -0.04571 0.00102 0.00147 0.00057 -0.00036 -0.00318 0.01506 -0.17397 0.01779 -0.03442 -0.00392 0.01575 0.00453 0.04798 0.01140 0.06395 -0.01046 0.01776 0.02337 0.01381 0.08975 0.01639 0.00940 -0.03373 -0.02919 -0.00286 0.13034 0.11937 -0.04971 -0.00867 -0.02803 0.00194 -0.06557 -0.00794 -0.10298 -0.05625 -0.00452 -0.00227 0.00665 0.04766 -0.02275 -0.05733 -0.03942 -0.05545 -0.04882 0.00906 -0.03057 0.02387 0.33252 0.22745 -0.00674 0.01905 -0.04802 0.02600 -2.16728 0.12611 0.38429 0.03253 0.01936 0.02627 0.01795 0.00576 0.00004 0.00008 0.00219 0.00067 0.00088 0.00065 0.00182 -0.00037 -0.00071 0.00064 -0.00017 0.00074 0.00019 0.07568 -0.07901 0.29078 -0.19804 0.08099 -0.12578 -0.00528 0.18670 0.07585 -0.01933 -0.05506 0.00071 -0.08089 0.01832 -0.01921 0.01615 -0.00460 0.00736 0.02365 -0.49034 0.07096 -0.22839 -0.02358 0.18232 -0.16897 0.37186 0.06923 0.18734 0.21829 -0.01266 -0.08389 -0.09155 -0.23143 -0.17969 -0.01411 -0.15900 -0.07408 -0.00344 0.62854 1.12810 -0.11103 -0.24782 0.10210 -0.56865 -0.09686 -0.21391 -0.47451 0.18964 0.43874 0.18550 0.21662 0.34324 -0.17759 -0.35678 -0.30416 -0.09055 -0.30050 -0.02851 -0.33963 0.12076 -0.45138 -0.41679 0.05898 -0.00678 0.07266 -0.01969 3.45601 -0.25077 -0.64883 -0.13450 0.00737 -0.01597 -0.04048 -0.00519 0.00000 0.00000 0.00073 -0.00018 -0.00003 -0.00006 -0.00005 0.00003 -0.00003 0.00009 -0.00004 0.00017 0.00001 0.05170 -0.02546 0.06203 0.00723 -0.03045 0.09489 -0.01550 -0.18987 -0.15016 0.00838 0.07724 0.04485 0.28639 0.33279 -0.02529 -0.10435 -0.05485 0.25004 -0.06202 -0.44324 0.05681 0.01534 -0.06310 0.13556 -0.19842 0.06117 -0.02660 -0.10570 0.02053 0.01305 0.02123 -0.00881 0.01356 -0.00887 -0.01875 -0.06589 0.12169 -0.08600 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0.05261 -0.03493 -0.01310 -0.01764 0.03318 0.15947 -0.05937 -0.04257 -0.00649 0.00224 -0.00347 0.01359 0.00201 -0.03599 -0.05458 -0.05142 -0.17115 -0.08672 0.07924 0.31299 -0.39903 -1.16192 -0.70623 -0.54026 -1.03661 1.58689 0.03740 -0.14118 -0.24338 -0.52045 0.76992 1.08258 0.08454 0.08384 0.55360 0.21858 -0.21992 0.48944 -0.40636 -0.00207 -0.52852 -0.34002 0.03100 -0.45506 0.04365 -0.80575 -1.17931 0.41631 -0.04092 -1.48499 -0.51668 -1.84271 -0.12552 -1.20877 0.02312 -0.00461 0.05033 -0.06815 0.00311 0.08167 0.07583 -0.11562 -0.04529 -0.08929 -0.01013 -0.14455 -0.01786 0.01422 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21675 0.76516 1.02685 1.28932 1.33537 0.24937 0.45049 0.49753 0.02284 0.02908 0.03324 0.74384 1.22401 0.97433 1.01134 1.08811 0.91606 1.80307 1.78393 1.80110 0.22716 0.22874 0.22720 0.92933 0.68571 0.90548 0.94014 0.52255 0.89817 0.74382 1.22405 0.97382 1.01208 1.08493 0.91929 1.78529 1.80103 1.80203 0.22862 0.22747 0.22743 0.70292 0.90167 0.91376 0.59211 0.90789 0.93405 1.17466 0.81388 0.72882 0.77290 0.79546 0.76417 0.91266 0.15684 0.13854 0.16829 1.17435 0.81410 0.73105 0.74661 0.75021 0.92793 0.96557 0.02934 0.18515 0.23888 1.17421 0.81433 0.72652 0.65792 0.95637 0.94846 0.82173 0.22245 0.21082 0.05115 0.50817 0.17734 0.50873 0.19608 0.50739 0.22905 0.50941 0.24949 0.50792 0.22449 -0.0881 -1.3958 -1.0280 1.7357 -64.6515 -59.4249 -56.8719 -0.3549 1.0619 -1.1120 -4.3354 0.8912 3.4442 -0.3549 1.0619 -1.1120 7.3486 -6.4847 -23.2869 6.7849 -0.9735 -7.9486 5.8510 -1.8794 -6.6646 0.0654 -920.3220 -375.4705 -256.6471 -2.2692 10.6668 -23.9692 2.9084 28.0150 -5.3868 -218.8431 -198.3205 -106.8366 -7.9577 6.6239 -7.7043 0 0 0 0 0 0 0 0 0 0 0 186.84209999999996 AuxInfo=1/0/N:6,5,4,1,3,2/rA:11BrClClCCCHHHHH/rB:;;s1s2;s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.184826 0.000000 4.631117 3.475097 0.000000 2.057497 1.884486 2.832406 0.000000 2.842473 2.796392 1.887468 1.530051 0.000000 2.931884 2.784986 3.287801 1.523265 2.605314 0.000000 3.030718 2.909475 2.432482 2.189115 1.097882 3.543871 0.000000 2.961151 3.785878 2.425931 2.173623 1.100066 2.885123 1.814365 0.000000 3.932929 2.963029 2.875011 2.156440 2.891015 1.103917 3.854651 3.290619 0.000000 3.089035 3.780577 3.610060 2.167084 2.849669 1.104340 3.870951 2.690487 1.796828 0.000000 3.073923 2.949601 4.298507 2.170730 3.538443 1.100663 4.351900 3.861270 1.794848 1.793813 0.000000 2.1826907 0.8090497 0.7005677 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= 86 86 86 86 86 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 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= 1431 NPrTT= 6340 LenC2= 1376 LenP2D= 4643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 7.83D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 86 86 86 86 86 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -1050.38607289101 -1050.41659143708 -0.030518546067 -1050.46411335018 -0.047521913099 -1050.47010229575 -0.005988945573 -1050.47516705077 -0.005064755016 -1050.47525703064 -0.000089979878 -1050.47527106335 -0.000014032701 -1050.47527155782 -0.000000494471 -1050.47527156584 -0.000000008027 -1050.47527156650 -0.000000000661 -1050.47527156659 -0.000000000083 -1050.47527156659 -0.000000000005 -1050.47527157 12 1.038728028572e+03 -3.163725079464e+03 7.348011407828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278009. IVT= 42323 IEndB= 42323 NGot= 939524096 MDV= 932153068 LenX= 932153068 LenY= 932145058 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.46502055e-02 -5.49140843e-01 -4.04442846e-01 1 2 3 4 5 6 7 8 9 10 11 35 17 17 6 6 6 1 1 1 1 1 -0.018197629 -0.015672460 0.008566402 0.004510659 0.035186315 0.011423388 0.032742202 0.013763021 -0.010604641 0.010424706 -0.018993410 -0.020587895 -0.023610074 -0.014777524 0.015160996 -0.001174267 0.001010533 -0.007180594 -0.002946660 0.002809992 0.003128108 -0.004444799 -0.002779363 -0.003930000 0.006377642 0.003201595 0.001628372 0.000068194 -0.006187221 0.000731346 -0.003749975 0.002438522 0.001664517 0.035186315 0.012968949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1050.48458048581 -1050.48460029805 -0.000019812239 -1050.48459927335 0.000001024696 -1050.48460075691 -0.000001483563 -1050.48460076897 -0.000000012051 -1050.48460077288 -0.000000003914 -1050.48460077300 -0.000000000121 -1050.48460077301 -0.000000000010 -1050.48460077301 0.000000000002 -1050.48460077 9 1.038344313668e+03 -3.146165091219e+03 7.263196595784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=8278009. IVT= 42323 IEndB= 42323 NGot= 939524096 MDV= 932153068 LenX= 932153068 LenY= 932145058 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= 3828 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 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 -100.712866 -100.707031 -10.046924 -9.987954 -9.925948 -9.191647 -9.185574 -7.017838 -7.011699 -7.003616 -7.003363 -6.997742 -6.997143 -0.836001 -0.775275 -0.745580 -0.696181 -0.654219 -0.533289 -0.457251 -0.445228 -0.428477 -0.390879 -0.371607 -0.360432 -0.342047 -0.288619 -0.279586 -0.275243 -0.267974 -0.266217 -0.258612 -0.102498 -0.062816 -0.024378 0.035313 0.039044 0.045823 0.091994 0.105565 0.111931 0.146006 0.164476 0.166533 0.184486 0.245642 0.249854 0.287785 0.307940 0.313107 0.335016 0.357979 0.374396 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16.429738 16.517161 16.523315 16.537015 16.543384 4.529872 34.670669 34.400812 57.404661 57.384908 57.382611 561.710070 561.750647 1.038344313668D+03 PT214.400S Wed May 3 17:51:32 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl Cl C C C H H H H H 0.083995 0.089709 0.017737 -0.426213 -0.563196 -0.583971 0.314488 0.295198 0.263560 0.241102 0.267591 0.00000 -9.19165 -9.18557 -7.01784 -7.01170 -7.00362 -7.00336 -6.99774 -6.99714 -0.83600 -0.77527 -0.74558 -0.69618 -0.65422 -0.53329 -0.45725 -0.44523 -0.42848 -0.39088 -0.37161 -0.36043 -0.34205 -0.28862 -0.27959 -0.27524 -0.26797 -0.26622 -0.25861 -0.10250 -0.06282 -0.02438 0.03531 0.03904 0.04582 0.09199 0.10556 0.11193 0.14601 0.16448 0.16653 0.18449 0.24564 0.24985 0.28779 0.30794 0.31311 0.33502 0.35798 0.37440 0.41033 0.44202 0.45643 0.47669 0.58105 0.61440 0.66028 0.68734 0.71083 0.71809 0.74450 0.81547 0.91621 0.92598 0.97272 1.05369 1.06606 1.09650 1.14678 1.17243 5.84374 5.85924 5.89288 5.89380 5.90213 5.93909 6.46915 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0.59035 0.02374 -0.32133 -0.10141 -1.35244 -0.07090 1.31087 0.50114 -0.70515 1.97021 0.51767 -1.50192 0.52898 0.14898 -0.12496 -0.01710 -0.11783 0.05544 -0.01968 0.18603 0.05841 -0.16263 -0.09787 -0.15557 0.02323 -0.00727 -0.03064 -0.00001 -0.00001 -0.00027 -0.00010 -0.00042 -0.00020 -0.00035 0.00013 0.00004 -0.00006 0.00001 0.00024 0.00013 0.02691 -0.00732 0.00121 0.08209 -0.06966 -0.07635 0.05203 0.12517 0.00117 0.16247 0.05239 -0.05598 0.16542 0.02931 0.01724 0.00573 0.02368 -0.05070 -0.02184 0.05082 -0.02040 0.05199 -0.00729 0.02791 0.00009 -0.03967 0.01314 -0.02152 0.13979 0.00442 -0.06665 0.05792 -0.07282 -0.01714 0.04053 -0.03814 -0.03801 0.00357 0.00585 -0.04362 -0.01219 0.03837 -0.00783 0.09538 -0.15189 0.02070 -0.17652 -0.14195 0.07108 0.00287 0.13326 0.19099 0.10640 0.14910 -0.09488 -1.07786 0.19784 0.54308 0.73900 -0.21873 -0.05256 -0.00441 0.01840 -0.02642 0.02613 -0.00262 0.14184 0.00449 0.01400 0.01869 -0.00790 0.01252 0.00480 0.00227 -0.00001 0.00004 0.00026 -0.00037 0.00396 -0.00028 0.00132 0.00025 -0.00010 -0.00005 0.00046 -0.00111 -0.00057 -0.00207 0.00208 -0.00581 0.00310 -0.01582 -0.02297 0.02600 0.06632 0.00171 0.10528 0.03031 -0.04205 0.10617 0.04700 -0.00423 0.06336 -0.01187 -0.05554 -0.02404 0.10552 -0.02805 0.08290 -0.02915 0.06895 -0.07162 -0.01750 -0.00026 -0.68457 2.01255 -0.41180 -0.85647 0.81485 -0.44278 -0.23980 0.40965 0.32618 -0.34640 -0.58145 -0.30627 0.18023 0.61024 0.12188 0.47202 0.09035 -0.20411 -0.27420 -0.25530 -0.33459 0.09923 -0.15784 -0.17594 -0.64070 -0.96793 -1.00536 -0.08695 1.91728 -0.00515 -1.08732 -0.97982 -0.51288 0.16813 0.02395 -0.10499 0.05210 -0.04819 0.07585 -0.71100 -0.04955 0.04254 -0.05830 0.06137 -0.14792 -0.01547 0.00650 -0.00002 0.00000 -0.00025 -0.00013 -0.00039 -0.00043 0.00006 0.00009 -0.00001 -0.00003 0.00005 -0.00009 -0.00004 0.02502 -0.00848 0.01214 0.08524 -0.06681 -0.08712 -0.03532 -0.00286 0.15591 -0.10031 -0.06108 -0.16675 -0.09942 0.01752 -0.05321 -0.02353 0.00245 0.01099 0.02331 -0.00664 0.06198 -0.04647 -0.01564 -0.01205 0.01413 -0.04663 0.05484 -0.02435 -0.00007 -0.10567 0.12161 0.01420 0.00924 0.06041 -0.04922 -0.07443 0.01251 0.02155 0.00865 0.02975 0.01385 0.02762 0.02378 0.00810 -0.09737 -0.17577 -0.14087 -0.05615 -0.07631 0.00609 0.05611 -0.02187 0.54136 0.15157 -0.34805 -0.00686 0.52332 -0.98322 0.14285 -0.71938 -0.01901 -0.00645 -0.01230 -0.00007 0.00378 0.01227 0.04343 -0.02767 0.02079 0.01915 -0.00485 0.01186 -0.00056 0.00661 0.00007 0.00000 0.00017 -0.00016 0.00370 0.00211 0.00002 -0.00065 0.00024 0.00053 -0.00090 0.00066 0.00041 -0.00042 -0.00229 0.00433 0.00336 -0.00982 -0.04143 -0.03296 -0.00900 0.09257 -0.05400 -0.03548 -0.12346 -0.07641 0.05347 -0.06793 -0.06411 0.00995 0.01653 0.02996 0.02283 0.08029 -0.09910 -0.07878 0.24402 0.03492 -0.34806 0.11041 -0.86605 0.10734 -1.29446 1.98084 0.01362 0.25335 0.45951 0.08067 0.05074 -0.15735 -0.20186 0.02183 0.13493 0.47144 0.30438 -0.16438 0.48433 -0.32600 0.02048 -0.47088 -0.34217 -0.37536 0.15420 -0.18700 -0.65058 -1.22477 -1.19455 0.40252 -0.12376 -0.61970 2.02340 0.05345 0.67869 -0.01923 -0.02114 0.12167 0.00637 -0.02860 -0.08823 0.16179 0.08303 -0.13352 -0.06353 0.04443 -0.14268 -0.00284 -0.02915 0.00000 -0.00001 -0.00024 -0.00019 -0.00039 -0.00013 -0.00022 0.00014 0.00006 0.00002 0.00003 0.00003 0.00006 0.02553 -0.01346 0.00593 0.07726 -0.07695 -0.07833 0.08865 -0.08749 -0.00678 0.03209 -0.13459 0.21141 -0.05017 -0.01575 0.01550 -0.00305 -0.00717 0.01208 0.00034 -0.03930 -0.02527 -0.00143 0.00413 0.02172 0.01343 0.05005 -0.06173 -0.04349 -0.06200 -0.08113 -0.08779 -0.08462 0.03702 -0.02795 0.04255 0.02732 -0.00645 0.11699 0.02898 0.01471 0.05466 0.00672 0.01941 0.00548 -0.13168 -0.00610 -0.17421 -0.14380 0.00240 -0.00549 0.03304 0.19948 0.11390 0.18261 0.07166 0.84073 0.33162 0.84489 0.11300 -0.77353 -0.02452 -0.01287 0.00148 -0.01419 0.00962 0.00438 0.02780 0.00647 0.01605 0.02094 -0.00237 0.01301 0.00331 0.00145 -0.00002 0.00005 0.00009 0.00131 0.00352 -0.00048 0.00147 0.00005 -0.00043 -0.00041 0.00047 -0.00083 -0.00009 -0.00481 -0.00673 0.00027 -0.00180 -0.01703 -0.02172 0.04674 -0.04776 0.00503 0.04113 -0.09472 0.13229 -0.03587 -0.03948 -0.01316 0.01436 -0.00914 0.01432 -0.00276 -0.03809 -0.06020 -0.02724 -0.13372 0.17819 0.10030 0.31686 -0.52106 -1.03313 -0.59937 -0.91494 -1.24153 -1.27095 0.06404 -0.05122 -0.18108 -0.52320 0.75384 0.96438 0.12715 0.06686 0.50619 0.23652 -0.26794 0.43988 -0.40730 -0.07891 -0.48894 -0.25653 0.17052 -0.36905 0.00043 -0.76467 -0.97176 -0.83613 -0.11054 -1.58568 0.04045 -1.74503 0.31154 1.13838 0.00705 -0.00599 -0.07646 0.01159 -0.00803 0.08239 0.11594 -0.11185 -0.04201 -0.08903 -0.01280 -0.13989 -0.01962 0.00879 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.21832 0.76521 1.04190 1.26899 1.32745 0.28546 0.45411 0.50665 0.02197 0.02905 0.03238 0.74386 1.22399 0.97457 1.01152 1.08969 0.92077 1.80281 1.78334 1.80075 0.22744 0.22925 0.22752 0.92279 0.67203 0.89743 0.95622 0.56578 0.91483 0.74384 1.22402 0.97416 1.01219 1.08567 0.92636 1.78468 1.80099 1.80142 0.22919 0.22779 0.22777 0.68827 0.89742 0.90253 0.63234 0.93105 0.94402 1.17485 0.81383 0.73746 0.76803 0.76554 0.72392 0.90014 0.14974 0.15936 0.14357 1.17449 0.81406 0.73566 0.75607 0.71117 0.92103 0.95285 0.04728 0.18222 0.22088 1.17423 0.81434 0.72816 0.66852 0.95659 0.94648 0.81607 0.21398 0.20374 0.05040 0.50515 0.18075 0.50544 0.20278 0.50202 0.23491 0.50516 0.25661 0.50536 0.22737 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl Cl C C C H H H H H 0.048506 0.035402 -0.033699 -0.336434 -0.515725 -0.572510 0.314102 0.291783 0.263072 0.238234 0.267271 0.00000 -8.14193505e-02 -6.02546724e-01 -4.43067344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2069 -1.5315 -1.1262 1.9122 -65.4632 -59.5627 -56.6480 -0.1503 1.2182 -1.2229 -4.9052 0.9953 3.9100 -0.1503 1.2182 -1.2229 5.9569 -3.4918 -22.6755 6.1111 0.4254 -8.1669 5.5342 -0.6952 -6.6136 0.3089 -959.9687 -407.7467 -263.9130 -10.6131 17.4223 -32.9708 4.5661 36.1448 -3.3437 -229.7982 -204.9793 -113.3779 -8.5054 8.9267 -10.7258 0 -1050.4846008 3.117E-9 5.892E-5 -3.646921,0.7399683,2.9069528,-0.1117097,0.905713,-0.9091594 C01 [X(C3H5Br1Cl2)] -0.0814194 -0.6025467 -0.4430673 @ 0.000023650 -0.000012941 0.000003245 0.000055338 -0.000042639 -0.000056948 -0.000032702 0.000007240 -0.000048909 -0.000161075 0.000033837 0.000137554 0.000071452 0.000121803 -0.000083355 0.000086608 -0.000004013 -0.000028143 0.000005864 0.000002618 0.000048036 -0.000062667 -0.000070625 -0.000002375 0.000051819 0.000021498 -0.000012302 -0.000017478 -0.000064159 0.000038705 -0.000020809 0.000007380 0.000004491 186.84209999999996 AuxInfo=1/0/N:6,5,4,1,3,2/rA:11BrClClCCCHHHHH/rB:;;s1s2;s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000028750 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5BrCl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.84209999999996 0 1 AuxInfo=1/0/N:6,5,4,1,3,2/rA:11BrClClCCCHHHHH/rB:;;s1s2;s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19546.inp" -scrdir="/scratch/" chk=000028750-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 000028750 1 2 3 4 5 6 7 8 9 10 11 79 35 35 12 12 12 1 1 1 1 1 78.9183361 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000255 0.000078 0.010626 0.002885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.071248e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 331.0164809349 87 183 87 32 32 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 0 186.84209999999996 AuxInfo=1/0/N:6,5,4,1,3,2/rA:11BrClClCCCHHHHH/rB:;;s1s2;s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;; 0.000000 3.184826 0.000000 4.631117 3.475098 0.000000 2.057498 1.884486 2.832406 0.000000 2.842473 2.796392 1.887468 1.530051 0.000000 2.931884 2.784986 3.287801 1.523265 2.605314 0.000000 3.030718 2.909475 2.432482 2.189115 1.097882 3.543870 0.000000 2.961151 3.785878 2.425931 2.173623 1.100065 2.885122 1.814365 0.000000 3.932929 2.963030 2.875011 2.156440 2.891015 1.103917 3.854651 3.290619 0.000000 3.089035 3.780578 3.610060 2.167084 2.849669 1.104341 3.870951 2.690487 1.796829 0.000000 3.073924 2.949601 4.298508 2.170730 3.538443 1.100663 4.351900 3.861270 1.794848 1.793814 0.000000 C3H5BrCl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 186.84209999999996 AuxInfo=1/0/N:6,5,4,1,3,2/rA:11BrClClCCCHHHHH/rB:;;s1s2;s3s4;s4;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;; 2.1826900 0.8090496 0.7005675 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= 1431 NPrTT= 6340 LenC2= 1376 LenP2D= 4643. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 87 RedAO= T EigKep= 7.83D-03 NBF= 87 NBsUse= 87 1.00D-06 EigRej= -1.00D+00 NBFU= 87 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= 86 86 86 86 86 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 1 1 -1050.39914807299 -1050.42694376972 -0.027795696727 -1050.47119501436 -0.044251244638 -1050.47714362148 -0.005948607122 -1050.48441599904 -0.007272377555 -1050.48453813784 -0.000122138803 -1050.48457871370 -0.000040575860 -1050.48457926654 -0.000000552842 -1050.48457928325 -0.000000016714 -1050.48457928728 -0.000000004027 -1050.48457928738 -0.000000000096 -1050.48457928737 0.000000000006 -1050.48457929 12 1.038344347649e+03 -3.146165199086e+03 7.263197912150e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=8278149. IVT= 42463 IEndB= 42463 NGot= 939524096 MDV= 932152928 LenX= 932152928 LenY= 932144918 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= 3828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523895 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=8238694. 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= 3828 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= 4.89D-15 2.78D-09 XBig12= 1.62D+02 7.27D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.89D-15 2.78D-09 XBig12= 3.21D+01 1.88D+00. 33 vectors produced by pass 2 Test12= 4.89D-15 2.78D-09 XBig12= 5.00D-01 1.68D-01. 33 vectors produced by pass 3 Test12= 4.89D-15 2.78D-09 XBig12= 4.16D-04 2.91D-03. 24 vectors produced by pass 4 Test12= 4.89D-15 2.78D-09 XBig12= 6.58D-08 3.73D-05. 3 vectors produced by pass 5 Test12= 4.89D-15 2.78D-09 XBig12= 6.73D-12 3.95D-07. 1 vectors produced by pass 6 Test12= 4.89D-15 2.78D-09 XBig12= 6.38D-16 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 160 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.271 -8.189 59.024 -5.402 -1.475 48.421 177.000 -26.738 102.425 -14.981 -6.477 69.610 (Enter /mnt/data/applications/G09/g09/l716.exe) PT155S Wed May 3 17:52:31 2017 -100.71286 -100.70703 -10.04692 -9.98795 -9.92595 -9.19164 -9.18558 -7.01783 -7.01170 -7.00361 -7.00336 -6.99774 -6.99714 -0.83600 -0.77527 -0.74558 -0.69618 -0.65422 -0.53329 -0.45725 -0.44523 -0.42847 -0.39088 -0.37160 -0.36043 -0.34204 -0.28861 -0.27959 -0.27524 -0.26797 -0.26621 -0.25861 -0.10250 -0.06282 -0.02438 0.03532 0.03905 0.04582 0.09199 0.10557 0.11194 0.14600 0.16447 0.16653 0.18449 0.24564 0.24984 0.28778 0.30794 0.31311 0.33501 0.35795 0.37438 0.41033 0.44191 0.45624 0.47665 0.58106 0.61440 0.66029 0.68734 0.71085 0.71809 0.74450 0.81547 0.91623 0.92598 0.97272 1.05369 1.06606 1.09650 1.14679 1.17244 5.84376 5.85925 5.89290 5.89380 5.90214 5.93909 6.46917 8.66200 8.68022 22.38421 22.54425 22.58375 217.51466 217.54523 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Br Cl Cl C C C H H H H H 0.048550 0.035440 -0.033718 -0.336479 -0.515737 -0.572550 0.314102 0.291788 0.263070 0.238250 0.267284 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 Br Cl Cl C C C 0.048550 0.035440 -0.033718 -0.336479 0.090152 0.196054 0.00000 1.61255865e-01 -5.86282796e-01 4.42925339e-01 9.52708008e+01 -8.18888816e+00 5.90238224e+01 -5.40239485e+00 -1.47489250e+00 4.84212597e+01 -11.4361 -0.0019 -0.0015 0.0016 1.1812 12.2297 101.5688 148.7835 192.7413 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 101.5669 148.7829 192.7408 229.5424 269.2048 270.9284 335.4904 348.5892 526.5393 581.3685 672.8513 877.8897 910.8962 1052.4546 1059.8076 1188.4766 1229.0182 1271.5228 1394.6426 1428.9760 1453.2456 1458.0137 3002.2481 3072.5440 3100.1669 3127.1272 3165.0749 6.4869 6.2300 13.7279 12.7407 1.0935 2.8421 2.7041 3.8432 4.9327 4.8025 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