Gaussian 09 GINC-KIMIK2024 CBGUSER 000248652 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 172.3972 0 1 AuxInfo=1/0/N:8,6,7,1,2,3,5,4/E:(4,5,6)/CRV:2.3,8.1/rA:12ClClClO1NC3CCHHHH/rB:;;;;s4s5;s1s2s3s6;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8206.inp" -scrdir="/scratch/" chk=000248652.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000248652 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 16 14 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 5 6 8 8 8 7 7 7 6 6 8 9 7 10 11 12 1.7583 1.7357 1.7583 1.2107 1.3787 1.4776 1.016 1.557 1.1093 1.1035 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 8 4 4 5 1 1 1 2 2 3 5 5 5 10 10 11 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 5 7 7 2 3 6 3 6 6 10 11 12 11 12 12 120.3801 122.6547 116.9651 125.2716 121.0939 113.6345 109.3259 108.2288 109.831 109.3261 110.2808 109.8136 110.8984 110.5374 110.5273 107.8025 107.8022 109.1828 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 8 8 9 9 6 6 6 9 9 9 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 4 7 4 7 10 11 12 10 11 12 1 2 3 1 2 3 -0.0289 179.9837 -179.9623 0.0503 0.0635 -119.4431 119.5631 -179.9994 60.494 -60.4998 -120.6006 -0.0487 120.4924 59.3874 179.9394 -59.5196 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 55 100 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 12 12 12 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= 2346 NPrTT= 10908 LenC2= 2137 LenP2D= 6895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.25D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00652 0.00970 0.01782 0.03383 0.07301 0.07577 0.08853 0.11371 0.14452 0.15521 0.16068 0.16194 0.16499 0.19055 0.21649 0.22107 0.22621 0.26237 0.28975 0.29478 0.32659 0.33245 0.33314 0.33907 0.35054 0.42525 0.45154 0.51490 0.95546 RFO step: Lambda=-6.88906977D-09. 1 2 3 0.00301365 0.00000445 0.00000000 0.00000353 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 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 3.59170 3.48272 3.52035 2.38166 2.58835 2.77694 1.93299 2.96094 2.08058 2.08739 2.08782 2.11862 2.07787 2.08649 2.18830 2.07559 2.01862 1.88428 1.87955 1.98393 1.91525 1.91575 1.88429 1.88726 1.93127 1.93365 1.90475 1.90223 1.90422 -0.00883 3.09240 3.11128 -0.07068 -0.02929 -2.11451 2.05426 3.13389 1.04867 -1.06574 -2.91937 -0.80723 1.27990 0.25982 2.37196 -1.82409 0.00002 -0.00001 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00011 0.00028 -0.00029 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00019 0.00022 -0.00007 -0.00004 0.00019 0.00001 -0.00031 0.00022 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00030 0.00094 0.00041 0.00105 -0.00015 -0.00016 -0.00017 -0.00026 -0.00027 -0.00029 -0.00404 -0.00422 -0.00425 -0.00464 -0.00482 -0.00485 0.00008 -0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00012 -0.00014 0.00012 0.00010 -0.00001 -0.00001 0.00000 -0.00025 -0.00025 -0.00024 -0.00033 -0.00030 -0.00029 -0.00031 -0.00027 -0.00027 0.00019 0.00026 -0.00026 -0.00005 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00008 0.00004 -0.00020 0.00018 -0.00007 -0.00005 0.00021 0.00002 -0.00027 0.00017 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00018 0.00079 0.00053 0.00114 -0.00016 -0.00017 -0.00017 -0.00051 -0.00052 -0.00052 -0.00437 -0.00451 -0.00454 -0.00495 -0.00509 -0.00512 3.59189 3.48298 3.52009 2.38161 2.58835 2.77693 1.93299 2.96095 2.08059 2.08738 2.08782 2.11857 2.07785 2.08657 2.18834 2.07538 2.01880 1.88421 1.87950 1.98413 1.91528 1.91547 1.88446 1.88728 1.93126 1.93367 1.90475 1.90221 1.90422 -0.00865 3.09319 3.11181 -0.06954 -0.02945 -2.11468 2.05410 3.13338 1.04815 -1.06626 -2.92374 -0.81174 1.27535 0.25488 2.36687 -1.82921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.008233 0.003014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.890649e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 4 5 5 5 6 8 8 8 7 7 7 6 6 8 9 7 10 11 12 1.9006 1.843 1.8629 1.2603 1.3697 1.4695 1.0229 1.5669 1.101 1.1046 1.1048 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 6 6 8 4 4 5 1 1 1 2 2 3 5 5 5 10 10 11 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 9 9 5 7 7 2 3 6 3 6 6 10 11 12 11 12 12 121.3881 119.0532 119.5473 125.3802 118.9223 115.6582 107.9613 107.6905 113.6706 109.736 109.7642 107.962 108.1322 110.6537 110.7901 109.134 108.9898 109.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 8 8 9 9 6 6 6 9 9 9 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 4 7 4 7 10 11 12 10 11 12 1 2 3 1 2 -0.506 177.1812 178.2631 -4.0497 -1.6781 -121.1525 117.7007 179.5588 60.0843 -61.0625 -167.2676 -46.251 73.3327 14.8867 135.9034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 172.3972 AuxInfo=1/0/N:8,6,7,1,2,3,5,4/E:(4,5,6)/CRV:2.3,8.1/rA:12ClClClO1NC3CCHHHH/rB:;;;;s4s5;s1s2s3s6;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 2.850318 0.000000 2.849124 2.850342 0.000000 3.643863 2.845995 3.642845 0.000000 3.086572 3.963596 3.087553 2.300898 0.000000 2.715386 2.703782 2.715121 1.210667 1.378675 0.000000 1.758296 1.735716 1.758322 2.415977 2.458886 1.556996 0.000000 4.449627 5.182076 4.450036 2.839510 1.477583 2.478803 3.854759 0.000000 2.867154 4.309487 2.868498 3.208689 1.016032 2.108249 2.614214 2.139408 0.000000 4.914827 5.134468 4.915032 2.422442 2.140864 2.575091 4.116868 1.109344 3.036239 0.000000 5.190643 5.844603 4.671339 3.592761 2.131932 3.202275 4.469894 1.103544 2.524652 1.788023 0.000000 4.671468 5.844888 5.191498 3.593651 2.131808 3.202865 4.470339 1.103546 2.524534 1.788022 1.798869 0.000000 1.5243145 0.9266455 0.8568515 -10.07258 -10.03459 -9.94448 -9.21571 -9.21567 -9.20777 -7.04179 -7.04176 -7.03428 -7.02715 -7.02713 -7.02688 -7.02686 -7.01905 -7.01853 -1.00913 -0.91306 -0.86850 -0.79359 -0.78956 -0.67855 -0.60796 -0.55694 -0.50826 -0.46494 -0.46156 -0.42481 -0.41820 -0.39135 -0.36786 -0.36309 -0.32664 -0.32227 -0.31119 -0.28991 -0.28393 -0.27232 -0.23893 -0.23796 -0.06739 -0.05152 -0.00997 0.03251 0.04702 0.08475 0.10628 0.12757 0.15986 0.16144 0.20937 0.21936 0.24798 0.26318 0.29155 0.29768 0.34877 0.37477 0.39993 0.40959 0.42730 0.47752 0.52653 0.55294 0.57468 0.58925 0.59767 0.61708 0.65904 0.66855 0.69227 0.69236 0.72734 0.75406 0.79006 0.79446 0.83339 0.86438 0.89050 0.94436 0.95346 1.01338 1.05381 1.05558 1.11855 1.12854 1.32908 1.63331 5.84321 5.84751 5.85908 5.86728 5.87032 5.87710 5.88329 5.89578 5.90370 8.55738 8.71226 8.77940 22.37333 22.50304 22.53168 31.44157 41.51986 217.43206 217.60750 217.68351 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 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 -100.73421 -100.73419 -100.72639 -18.76579 -14.05058 -10.07258 -10.03459 -9.94448 -9.21571 -9.21567 -9.20777 -7.04179 -7.04176 -7.03428 -7.02715 -7.02713 -7.02688 -7.02686 -7.01905 -7.01853 -1.00913 -0.91306 -0.86850 -0.79359 -0.78956 -0.67855 -0.60796 -0.55694 -0.50826 -0.46494 -0.46156 -0.42481 -0.41820 -0.39135 -0.36786 -0.36309 -0.32664 -0.32227 -0.31119 -0.28991 -0.28393 -0.27232 -0.23893 -0.23796 -0.06739 -0.05152 -0.00997 0.03251 0.04702 0.08475 0.10628 0.12757 0.15986 0.16144 0.20937 0.21936 0.24798 0.26318 0.29155 0.29768 0.34877 0.37477 0.39993 0.40959 0.42730 0.47752 0.52653 0.55294 0.57468 0.58925 0.59767 0.61708 0.65904 0.66855 0.69227 0.69236 0.72734 0.75406 0.79006 0.79446 0.83339 0.86438 0.89050 0.94436 0.95346 1.01338 1.05381 1.05558 1.11855 1.12854 1.32908 1.63331 5.84321 5.84751 5.85908 5.86728 5.87032 5.87710 5.88329 5.89578 5.90370 8.55738 8.71226 8.77940 22.37333 22.50304 22.53168 31.44157 41.51986 217.43206 217.60750 217.68351 0.39717 0.00252 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.10652 -0.04799 -0.00024 0.00142 0.00010 0.00000 0.00007 0.00000 0.00005 0.00000 0.00000 0.00000 0.00202 0.01470 -0.00267 0.02490 -0.01423 0.00736 -0.00978 -0.00394 -0.00817 0.00908 -0.00526 -0.00133 -0.00191 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-0.07652 0.13312 0.16923 -0.33768 0.04442 -0.20974 -1.12490 -1.30421 0.12188 -0.30357 0.49848 1.96430 -0.42605 -0.60810 -0.22612 0.24610 0.00239 -0.02937 -0.01744 0.03520 0.00632 0.00442 -0.01150 0.01767 -0.02341 -0.00858 -0.03838 0.01529 0.01406 -0.01929 -0.09618 -0.14624 0.02593 0.00240 -0.00769 0.00342 0.00330 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74385 1.22399 0.97448 1.01124 1.08964 0.90149 1.80284 1.79423 1.79122 0.22699 0.22769 0.22799 0.92840 0.81898 0.78012 0.92696 0.72256 0.63011 0.74386 1.22398 0.97473 1.01045 1.09525 0.89363 1.79412 1.79084 1.80324 0.22753 0.22787 0.22664 0.82015 0.77698 0.93697 0.71645 0.60209 0.90726 0.74385 1.22399 0.97448 1.01124 1.08965 0.90147 1.80284 1.79817 1.78729 0.22699 0.22728 0.22840 0.92842 0.86997 0.72914 0.92695 0.80983 0.54279 1.13246 0.85921 0.97673 0.82929 1.30126 1.07765 1.02783 0.41866 0.20108 0.35956 1.15913 0.83127 0.82296 0.69238 0.94824 0.98270 1.18514 0.09425 0.14786 0.48613 1.17445 0.81424 0.78736 0.11806 0.87231 0.87149 0.77514 -0.04071 0.03504 0.14528 1.17449 0.81361 0.70291 1.05674 0.92252 0.82893 0.80410 0.26555 0.23175 0.16902 1.17425 0.81446 0.73200 0.69989 0.75868 0.97406 0.95381 0.06894 0.22590 0.19915 0.49266 0.18165 0.50055 0.22391 0.51113 0.25208 0.51113 0.25208 2.4972 3.0630 0.3066 3.9638 -61.4825 -69.6100 -67.6328 4.2077 0.3738 -0.2583 4.7592 -3.3682 -1.3911 4.2077 0.3738 -0.2583 106.8350 -13.1926 1.9056 26.8319 -7.8729 0.3879 28.1935 -6.6069 1.3480 -0.2203 -1079.4005 -475.9405 -363.8575 17.3169 -0.2791 18.0148 -6.8469 -2.2606 -3.8190 -258.5510 -248.9551 -135.4351 -0.8076 1.7781 -2.0804 0 0 0 0 0 0 0 0 0 0 0 0 172.3972 AuxInfo=1/0/N:8,6,7,1,2,3,5,4/E:(4,5,6)/CRV:2.3,8.1/rA:12ClClClO1NC3CCHHHH/rB:;;;;s4s5;s1s2s3s6;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.028100 0.000000 3.038861 3.030782 0.000000 4.078422 3.068659 3.286816 0.000000 2.990720 3.918430 3.638451 2.337408 0.000000 2.908394 2.793662 2.779516 1.260320 1.369695 0.000000 1.900647 1.842974 1.862890 2.439985 2.487905 1.566861 0.000000 4.423438 5.150202 4.865150 2.873768 1.469493 2.476307 3.876002 0.000000 2.396823 4.136041 3.752422 3.229915 1.022894 2.069575 2.598322 2.165234 0.000000 5.033946 5.137739 4.968940 2.399642 2.092516 2.528716 4.083403 1.100996 3.019147 0.000000 4.890926 5.966284 5.156356 3.646535 2.127113 3.209919 4.485461 1.104597 2.555206 1.797106 0.000000 4.787339 5.594719 5.738091 3.608279 2.128986 3.191800 4.503128 1.104826 2.562730 1.795682 1.799887 0.000000 1.3488826 0.8758144 0.8055936 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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 12 12 12 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= 2346 NPrTT= 10908 LenC2= 2128 LenP2D= 6821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.14D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1626.10042865773 -1625.32762449760 0.772804160123 -1625.96327632325 -0.635651825651 -1626.27891598551 -0.315639662257 -1626.27616112963 0.002754855884 -1626.27896267067 -0.002801541041 -1626.28785596730 -0.008893296633 -1626.28795262423 -0.000096656930 -1626.28796498747 -0.000012363237 -1626.28820957321 -0.000244585743 -1626.28820966087 -0.000000087664 -1626.28820941656 0.000000244318 -1626.28820982811 -0.000000411556 -1626.28820985388 -0.000000025768 -1626.28820985401 -0.000000000132 -1626.28820985404 -0.000000000029 -1626.28820985406 -0.000000000020 -1626.28820985 17 1.622092671092e+03 -5.147663803979e+03 1.253393702150e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.82464026e-01 1.20508532e+00 1.20616754e-01 1 2 3 4 5 6 7 8 9 10 11 12 17 17 17 8 7 6 6 6 1 1 1 1 -0.005291267 0.036076442 -0.044928502 -0.032026283 -0.043620513 -0.004344338 -0.005242079 0.026322034 0.051128902 0.017243633 -0.066524389 -0.006653131 0.013070824 -0.009568653 -0.000868344 -0.005593786 0.060337578 0.005999017 0.026877688 -0.011166337 -0.001107379 0.000979095 -0.001953132 -0.000195748 -0.005180079 0.002764032 0.000251664 -0.006197531 0.005021481 0.000489280 0.000673401 0.001095034 0.000781594 0.000686383 0.001216424 -0.000553015 0.066524389 0.023168522 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1626.30904228140 -1626.30924056411 -0.000198282713 -1626.30924036836 0.000000195758 -1626.30924092510 -0.000000556747 -1626.30924144598 -0.000000520881 -1626.30934759002 -0.000106144031 -1626.30934773171 -0.000000141691 -1626.30934770347 0.000000028233 -1626.30934773758 -0.000000034103 -1626.30934773908 -0.000000001506 -1626.30934773932 -0.000000000238 -1626.30934773935 -0.000000000027 -1626.30934773935 0.000000000000 -1626.30934774 13 1.621344228831e+03 -5.098310723974e+03 1.229211173096e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21018500. IVT= 57550 IEndB= 57550 NGot= 939524096 MDV= 919441591 LenX= 919441591 LenY= 919428606 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -100.737487 -100.732798 -100.732555 -18.768396 -14.063043 -10.091507 -10.044623 -9.950222 -9.216194 -9.211347 -9.211170 -7.042280 -7.038180 -7.038167 -7.028466 -7.027769 -7.022987 -7.022813 -7.022785 -7.022339 -0.986362 -0.881457 -0.859337 -0.774151 -0.773571 -0.687416 -0.615952 -0.560843 -0.498173 -0.454679 -0.450595 -0.420487 -0.418883 -0.389834 -0.368062 -0.360815 -0.316489 -0.315367 -0.308786 -0.288588 -0.285502 -0.276141 -0.246679 -0.240685 -0.104773 -0.091769 -0.062350 0.005393 0.047911 0.080018 0.105406 0.123937 0.149817 0.155179 0.197704 0.215059 0.248154 0.257615 0.289225 0.301896 0.348469 0.358921 0.392013 0.409898 0.442169 0.477582 0.497574 0.540790 0.568311 0.583341 0.593880 0.605486 0.650169 0.675438 0.703372 0.710684 0.720871 0.737964 0.771335 0.796523 0.844129 0.864600 0.884253 0.930821 0.934694 0.953707 1.047946 1.076699 1.104907 1.119215 1.316965 1.641554 5.834760 5.841790 5.854800 5.864458 5.876301 5.886369 5.887423 5.891453 5.899039 8.544165 8.675418 8.712258 22.334507 22.477566 22.521754 31.428330 41.515829 217.417616 217.554678 217.593207 137.016903 137.016949 137.016936 29.117341 22.046229 15.961091 15.958277 15.958005 21.398275 21.398433 21.398345 20.479241 20.478313 20.477974 20.497012 20.498244 20.498282 20.498209 20.498575 20.498876 2.452313 2.174765 2.315686 3.168657 3.153435 1.763372 2.190492 1.658185 1.869096 1.815475 1.761417 1.889575 1.425033 1.829090 1.691033 1.648098 2.304655 2.334251 2.347831 2.525668 2.527633 2.631083 2.018161 2.465600 3.035556 2.456281 2.666117 2.534965 1.523453 1.565646 1.761380 1.139678 1.392877 0.972866 1.596167 1.354948 1.699223 1.716117 1.683035 1.981617 3.052403 2.049766 1.588920 2.202594 2.140705 3.624584 2.464359 2.937241 2.979289 3.196959 2.542284 2.881479 3.047583 2.969435 3.070381 3.033621 3.186814 3.134631 2.876045 3.020779 2.986873 2.993822 3.241039 3.535041 3.130290 3.273920 2.564821 2.837968 2.684985 3.364734 3.729942 5.137011 16.520670 16.523914 16.551771 16.521023 16.512440 16.551297 16.538557 16.550223 16.551746 34.750142 34.781895 34.789909 57.410258 57.378666 57.392654 80.074086 105.845860 561.634476 561.783032 561.828402 1.621344228831D+03 PT698.100S 2018-01-27T06:33:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O N C C C H H H H 0.177207 0.227948 0.177233 -0.183733 -0.350053 0.447345 -0.969620 -0.601130 0.325688 0.275533 0.236789 0.236793 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0.44113 -0.00246 -0.26884 -0.22918 1.00159 0.19845 0.87899 0.11538 0.19149 -0.00651 -0.00417 0.00082 -0.00926 0.00074 0.00524 -0.00328 -0.00186 -0.00132 0.00261 0.02015 -0.00065 0.01088 0.00857 0.00732 0.01999 0.00694 0.00040 0.00373 0.00010 0.00210 0.00002 0.00001 0.00002 -0.00002 -0.00047 0.00043 -0.00026 0.00379 0.00052 0.00013 0.00067 0.00001 -0.00012 0.00017 -0.00016 -0.00007 0.00012 -0.00018 0.00019 -0.00021 -0.00516 -0.00856 -0.00308 0.00158 0.00014 0.00537 0.00935 -0.00442 -0.04080 -0.03854 0.02757 0.00289 0.10788 0.07225 0.06392 -0.10590 -0.02209 -0.02022 0.01926 -0.00842 -0.02389 -0.00570 -0.09463 0.00719 -0.01313 0.10893 -0.00965 -0.12188 -0.16152 -0.60163 0.48720 -1.30292 0.44535 -1.67829 -0.18620 0.01812 0.13741 -0.50929 0.06650 0.36944 0.08237 -0.03179 -0.64301 -0.12798 -0.95626 0.11474 0.20786 -0.04889 0.03043 0.07240 0.04262 0.17566 -0.19227 0.01911 0.08051 -0.05386 0.10595 0.23108 0.01997 -0.51075 0.27682 -0.42933 -1.55768 -0.30861 0.58200 0.18301 -1.92657 0.05370 -0.86948 0.06553 0.24778 -0.02405 0.02256 0.01588 0.02060 0.00227 -0.02463 -0.00062 -0.00350 -0.01639 0.01739 -0.05320 -0.01937 -0.01919 -0.01552 -0.04584 -0.16548 0.02736 0.00134 -0.01065 -0.00444 -0.00406 -0.00001 0.00000 0.00000 0.00001 -0.00012 -0.00014 -0.00009 -0.00044 -0.00019 -0.00008 -0.00014 0.00005 0.00000 -0.00003 -0.00003 -0.00004 0.00003 0.00000 0.00003 -0.00004 0.00500 0.02227 -0.01268 -0.00782 0.00047 0.09012 0.07990 -0.00385 -0.07199 -0.07490 -0.05282 -0.09742 -0.14021 0.08760 0.09490 0.12272 0.01562 0.02940 0.01360 -0.00300 0.02505 0.00297 0.10545 -0.00953 0.00092 -0.04298 -0.02002 0.02924 -0.00532 -0.01849 -0.00783 -0.09155 0.04698 0.12870 0.00945 0.03661 -0.00980 -0.06113 -0.03682 -0.01773 -0.02618 0.00712 0.08313 0.00958 -0.11599 0.04591 -0.00589 0.04689 -0.08537 0.06012 -0.09196 -0.00162 0.07149 -0.00571 0.04485 -0.01288 0.08960 -0.01202 0.02168 -0.09134 0.08510 0.02353 0.47947 -0.14108 -0.10590 -0.09120 -1.08993 0.11711 0.81392 0.11038 0.17919 -0.01432 0.00627 0.00267 -0.00838 -0.00068 -0.00496 -0.00138 0.00447 -0.00032 0.00538 0.01831 0.00089 0.00817 0.00923 0.00644 0.02033 0.00706 0.00020 0.00340 0.00016 0.00151 0.00001 0.00002 0.00000 -0.00001 -0.00043 0.00020 -0.00015 0.00385 0.00039 0.00065 -0.00001 0.00003 -0.00004 0.00011 0.00007 0.00024 0.00000 -0.00005 -0.00033 0.00022 -0.00512 -0.00740 -0.00010 0.00158 0.00005 0.00429 0.01143 -0.00319 -0.03911 -0.04545 -0.02158 -0.06528 -0.08540 0.06010 0.07312 0.10278 0.02582 0.03164 0.01338 -0.00188 0.02983 0.00678 0.09651 -0.01160 -0.01606 -0.10001 -0.06262 0.12398 -0.15552 -0.59639 0.56173 -1.27004 0.62945 1.63571 -0.12213 -0.00173 0.09751 -0.44095 -0.32442 0.12132 -0.08934 0.10499 0.71996 -0.19336 -0.79163 0.13859 -0.33533 -0.12131 0.03651 0.09520 0.17196 -0.03095 0.20913 0.04593 0.12640 0.04775 0.07450 0.22976 -0.13426 -0.49010 0.29855 -0.52680 -1.65295 0.07281 0.19376 -0.07086 1.96350 0.27263 -0.73099 0.11564 0.25902 -0.01297 -0.03785 -0.00348 0.00826 0.00392 0.03239 -0.00290 -0.01304 -0.01464 -0.00273 -0.03996 0.02998 0.00283 -0.01386 -0.03513 -0.16981 0.02544 0.00080 -0.00821 0.00695 0.00060 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S 0.74387 1.22396 0.97497 1.01100 1.09264 0.91318 1.80215 1.78624 1.79814 0.22733 0.22907 0.22785 0.91525 0.70789 0.86294 0.95564 0.62776 0.85132 0.74388 1.22395 0.97493 1.01117 1.09882 0.90620 1.79625 1.79241 1.79772 0.22776 0.22813 0.22758 0.84165 0.79186 0.86119 0.80950 0.70762 0.81630 0.74388 1.22395 0.97494 1.01123 1.09715 0.90971 1.80083 1.80290 1.78260 0.22746 0.22711 0.22929 0.89910 0.92772 0.66265 0.90795 0.92744 0.52476 1.13256 0.85913 0.98016 0.85498 1.28090 1.03895 1.04650 0.42699 0.22858 0.36448 1.15916 0.83123 0.82766 0.68924 0.95667 1.00819 1.14482 0.10215 0.18628 0.44730 1.17452 0.81429 0.79017 0.14630 0.85784 0.85343 0.77778 -0.03865 0.03703 0.14747 1.17497 0.81352 0.72420 1.02742 0.87225 0.73862 0.74589 0.19982 0.20104 0.17707 1.17424 0.81444 0.73350 0.70103 0.75603 0.97738 0.95831 0.06497 0.21436 0.20180 0.48528 0.18644 0.50325 0.21858 0.50951 0.25086 0.50948 0.25086 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O N C C C H H H H 0.048796 0.143094 0.119347 -0.213238 -0.352702 0.439825 -0.674800 -0.596054 0.328279 0.278163 0.239628 0.239662 0.00000 1.14013890e+00 1.15676787e+00 -3.97442107e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8979 2.9402 -1.0102 4.2501 -61.1233 -70.5027 -67.6875 4.5694 -1.1201 1.1577 5.3146 -4.0648 -1.2497 4.5694 -1.1201 1.1577 114.2400 -15.6150 -8.9843 29.2423 -7.4247 -5.3691 28.3720 -7.9318 -9.7746 -1.2741 -1112.5024 -517.2075 -410.2337 24.8986 11.9586 21.9514 14.1993 1.5092 18.3803 -275.4767 -257.1753 -154.4917 10.0992 7.6080 5.5374 0 -1626.3093477 6.144E-9 1.955E-5 3.95124,-3.0221065,-0.9291335,3.3972475,-0.8327306,0.8606926 C01 [X(C3H4Cl3N1O1)] 1.1401389 1.1567679 -0.3974421 @ -0.000001569 0.000021805 0.000006309 0.000007217 0.000006541 -0.000003173 -0.000001910 -0.000016467 0.000010329 -0.000009859 0.000052319 -0.000028174 0.000013587 0.000018274 -0.000007690 0.000024314 -0.000071517 0.000024228 -0.000015062 -0.000033833 -0.000013688 -0.000012255 0.000006617 -0.000000107 -0.000008716 0.000002544 0.000014452 0.000003529 0.000002033 -0.000007163 -0.000001221 0.000000994 0.000004349 0.000001944 0.000010688 0.000000328 172.3972 AuxInfo=1/0/N:8,6,7,1,2,3,5,4/E:(4,5,6)/CRV:2.3,8.1/rA:12ClClClO1NC3CCHHHH/rB:;;;;s4s5;s1s2s3s6;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000248652 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 30 C1[X(C3H4Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.3972 0 1 AuxInfo=1/0/N:8,6,7,1,2,3,5,4/E:(4,5,6)/CRV:2.3,8.1/rA:12ClClClO1NC3CCHHHH/rB:;;;;s4s5;s1s2s3s6;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8977.inp" -scrdir="/scratch/" chk=000248652-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 000248652 1 2 3 4 5 6 7 8 9 10 11 12 35 35 35 16 14 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 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 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| 0.000095 0.000038 0.068231 0.026730 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.979315e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.4460217613 112 244 112 44 44 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 12 12 12 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 172.3972 AuxInfo=1/0/N:8,6,7,1,2,3,5,4/E:(4,5,6)/CRV:2.3,8.1/rA:12ClClClO1NC3CCHHHH/rB:;;;;s4s5;s1s2s3s6;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;; 0.000000 3.028099 0.000000 3.038861 3.030782 0.000000 4.078422 3.068660 3.286815 0.000000 2.990720 3.918430 3.638450 2.337407 0.000000 2.908394 2.793662 2.779515 1.260320 1.369695 0.000000 1.900646 1.842974 1.862890 2.439985 2.487904 1.566861 0.000000 4.423438 5.150201 4.865149 2.873768 1.469493 2.476307 3.876001 0.000000 2.396824 4.136042 3.752422 3.229916 1.022895 2.069576 2.598322 2.165233 0.000000 5.033946 5.137739 4.968940 2.399641 2.092516 2.528715 4.083402 1.100997 3.019147 0.000000 4.890926 5.966284 5.156355 3.646535 2.127113 3.209919 4.485460 1.104597 2.555206 1.797106 0.000000 4.787339 5.594719 5.738090 3.608278 2.128986 3.191800 4.503128 1.104827 2.562729 1.795682 1.799888 0.000000 C3H4Cl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 172.3972 AuxInfo=1/0/N:8,6,7,1,2,3,5,4/E:(4,5,6)/CRV:2.3,8.1/rA:12ClClClO1NC3CCHHHH/rB:;;;;s4s5;s1s2s3s6;s5;s5;s8;s8;s8;/rC:;;;;;;;;;;;; 1.3488829 0.8758145 0.8055938 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= 2346 NPrTT= 10908 LenC2= 2128 LenP2D= 6821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 6.14D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 12 MxSgA2= 12. 1 Closed 1 0 1 -1626.10370518625 -1624.87155487787 1.232150308388 -1625.73890120422 -0.867346326351 -1626.27725856833 -0.538357364115 -1626.24647452415 0.030784044180 -1626.28734667479 -0.040872150637 -1626.30895953243 -0.021612857635 -1626.30922407017 -0.000264537750 -1626.30927168923 -0.000047619055 -1626.30927468132 -0.000002992095 -1626.30934636399 -0.000071682663 -1626.30934645492 -0.000000090935 -1626.30934636017 0.000000094753 -1626.30934653656 -0.000000176388 -1626.30934657974 -0.000000043182 -1626.30934658027 -0.000000000529 -1626.30934658035 -0.000000000085 -1626.30934658037 -0.000000000017 -1626.30934658037 -0.000000000001 -1626.30934658 19 1.621344193679e+03 -5.098310726370e+03 1.229211164350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21018680. IVT= 57730 IEndB= 57730 NGot= 939524096 MDV= 919441411 LenX= 919441411 LenY= 919428426 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= 6328 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= 12. Will process 13 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111 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= 939523860 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20980370. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 7.67D-15 2.56D-09 XBig12= 1.69D+02 5.65D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 7.67D-15 2.56D-09 XBig12= 9.17D+01 2.17D+00. 36 vectors produced by pass 2 Test12= 7.67D-15 2.56D-09 XBig12= 6.77D-01 1.38D-01. 36 vectors produced by pass 3 Test12= 7.67D-15 2.56D-09 XBig12= 1.14D-03 5.95D-03. 31 vectors produced by pass 4 Test12= 7.67D-15 2.56D-09 XBig12= 4.62D-07 9.23D-05. 8 vectors produced by pass 5 Test12= 7.67D-15 2.56D-09 XBig12= 3.85D-11 8.07D-07. 3 vectors produced by pass 6 Test12= 7.67D-15 2.56D-09 XBig12= 3.22D-15 7.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 186 with 39 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.039 5.904 76.885 1.118 0.063 63.276 111.503 15.897 178.580 3.179 0.559 116.515 (Enter /mnt/data/applications/G09/g09/l716.exe) PT206.200S 2018-01-27T06:34:30.000+01:00 -100.73749 -100.73279 -100.73255 -18.76840 -14.06305 -10.09151 -10.04462 -9.95022 -9.21620 -9.21134 -9.21117 -7.04229 -7.03818 -7.03817 -7.02847 -7.02778 -7.02298 -7.02281 -7.02278 -7.02234 -0.98636 -0.88146 -0.85934 -0.77415 -0.77357 -0.68742 -0.61595 -0.56085 -0.49817 -0.45468 -0.45060 -0.42049 -0.41888 -0.38983 -0.36806 -0.36082 -0.31649 -0.31537 -0.30879 -0.28858 -0.28550 -0.27614 -0.24668 -0.24068 -0.10477 -0.09177 -0.06235 0.00539 0.04791 0.08002 0.10541 0.12393 0.14982 0.15518 0.19773 0.21505 0.24815 0.25763 0.28918 0.30189 0.34847 0.35890 0.39204 0.40992 0.44220 0.47759 0.49757 0.54081 0.56831 0.58335 0.59390 0.60549 0.65017 0.67545 0.70336 0.71070 0.72088 0.73795 0.77134 0.79653 0.84412 0.86459 0.88426 0.93081 0.93470 0.95371 1.04794 1.07670 1.10493 1.11922 1.31698 1.64156 5.83476 5.84179 5.85480 5.86447 5.87631 5.88637 5.88743 5.89148 5.89904 8.54417 8.67542 8.71225 22.33450 22.47756 22.52175 31.42832 41.51583 217.41762 217.55468 217.59320 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl O N C C C H H H H 0.048811 0.143121 0.119327 -0.213266 -0.352768 0.439898 -0.674811 -0.595995 0.328279 0.278122 0.239623 0.239658 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Cl Cl Cl O N C C C 0.048811 0.143121 0.119327 -0.213266 -0.024489 0.439898 -0.674811 0.161409 0.00000 1.16147998e+00 1.20290410e+00 -2.58745064e-03 7.80391832e+01 5.90351910e+00 7.68847018e+01 1.11751058e+00 6.30760472e-02 6.32760786e+01 -12.9838 -10.9691 0.0004 0.0005 0.0020 4.7715 12.1885 74.3320 131.1463 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 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 -6.3049 74.3245 131.1457 169.3215 208.7624 223.5268 261.0227 273.7710 299.9356 368.6865 378.8516 621.3263 639.2280 692.6928 726.3998 762.4913 882.8529 1059.6385 1119.1143 1147.3134 1219.3334 1424.6198 1455.5473 1484.6418 1514.9209 1646.4489 2991.0190 3075.5438 3121.7202 3527.5041 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0.757296 3 0.179120e+01 0.253144 0.582885 4 0.157520e+01 0.197336 0.454382 5 0.151526e+01 0.180488 0.415588 6 0.139619e+01 0.144944 0.333746 7 0.136395e+01 0.134797 0.310383 8 0.130750e+01 0.116442 0.268118 9 0.120305e+01 0.080284 0.184860 10 0.119147e+01 0.076083 0.175187 0.100000e+01 0.000000 0.000000 0.909439e+08 7.958773 18.325753 0.889647e+06 5.949218 13.698580 000248652 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9522 3.0575 -0.0066 4.2501 -58.3015 -71.7714 -67.2632 5.5639 0.1714 -0.1156 7.4772 -5.9927 -1.4845 5.5639 0.1714 -0.1156 33.2402 15.7309 2.0794 -3.3984 5.0369 -0.8667 -2.9286 -2.3098 -0.6231 -1.2087 -978.9295 -526.8571 -396.3200 15.2897 2.4826 16.4894 -2.4642 -3.0412 0.8985 -267.8030 -240.4939 -154.5586 2.3776 3.8192 7.1375 (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 -1626.3093466 3.724E-9 3.828E-5 0.0717662 0.0805273 C01 [X(C3H4Cl3N1O1)] 1.1401807 1.1567292 -0.3974748 -0.2858293 0.04816 -0.0251228 0.1120908 -0.7414698 0.3163968 -0.0680029 0.3094452 -0.3399246 -0.3181687 -0.2374001 -0.1890839 -0.2418232 -0.3927097 -0.2283068 -0.1524826 -0.2179825 -0.2786608 -0.2505475 0.0329997 0.1947718 0.0160495 -0.1335448 -0.0873957 0.1960711 -0.0889383 -0.7223447 -0.6149077 0.2117594 -0.0501442 -0.1256527 -0.8694833 0.1565907 0.065285 0.1703965 -0.3453148 -0.94857 -0.285581 0.1031006 -0.178861 -0.5804001 0.0530094 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