Gaussian 09 GINC-KIMIK2021 CBGUSER 000227059 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 403.7309999999999 0 1 AuxInfo=1/0/N:14,13,18,17,15,16,11,12,9,10,8,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3/rA:22ClClClClClClClClCCCCCCC3C3C3C3HHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11s12;s9;s5s11;s6s12s15;s7s10;s8s14s17;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16742.inp" -scrdir="/scratch/" chk=000227059.chk nprocshared=4 mem=7500MB #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 000227059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 17 9 10 11 12 15 16 17 18 10 11 14 12 17 13 15 13 16 19 20 18 21 22 16 18 1.796 1.7938 1.7543 1.7531 1.6945 1.6947 1.7114 1.705 1.6142 1.5758 1.5546 1.579 1.5086 1.5426 1.5135 1.5445 1.5148 1.0951 1.1002 1.4868 1.0963 1.0941 1.3358 1.332 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|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 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 13 11 11 11 12 12 19 9 9 9 18 18 21 5 5 11 6 6 12 7 7 10 8 8 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 14 11 14 14 9 12 17 12 17 17 9 13 15 13 15 15 10 13 16 13 16 16 12 19 20 19 20 20 18 21 22 21 22 22 11 16 16 12 15 15 10 18 18 14 17 17 115.7626 110.7746 108.005 101.9971 105.9951 114.3503 115.0975 111.8847 108.6202 101.358 102.2259 117.3585 116.8246 112.9534 115.2981 101.682 110.1249 97.4563 117.6134 112.3309 115.0475 102.3224 109.6332 97.301 93.7357 114.3308 113.3665 114.1232 113.4334 107.6017 104.4834 112.5616 112.8176 109.866 109.6442 107.439 124.4859 127.8411 107.6187 124.4501 127.847 107.6408 121.8451 124.7647 113.356 119.1547 127.0212 113.8208 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|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|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 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 1 1 1 11 11 11 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 11 11 11 2 2 2 9 9 9 17 17 17 2 2 9 9 12 12 3 3 3 9 9 9 15 15 15 3 3 9 9 13 13 4 4 4 10 10 10 16 16 16 4 4 10 10 13 13 9 9 21 21 22 22 5 5 11 11 7 7 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 16 16 16 16 18 18 18 18 2 12 17 2 12 17 2 12 17 3 13 15 3 13 15 3 13 15 18 21 22 18 21 22 18 21 22 4 13 16 4 13 16 4 13 16 7 18 7 18 7 18 12 19 20 12 19 20 12 19 20 5 16 5 16 5 16 11 19 20 11 19 20 11 19 20 6 15 6 15 6 15 8 17 8 17 8 17 6 12 6 12 8 14 8 14 0.4625 121.3868 -117.0701 -119.8815 1.0428 122.5859 120.1573 -118.9184 2.6247 75.6183 -160.9593 -58.4325 -160.6115 -37.1892 65.3377 -46.6959 76.7264 179.2533 121.2527 2.084 -119.7108 -3.3997 -122.5685 115.6367 -114.9354 125.8958 4.101 -77.8269 158.5881 56.1119 159.0173 35.4323 -67.044 48.705 -74.88 -177.3562 55.0692 -122.899 177.141 -0.8273 -73.0429 108.9889 -175.7575 65.6213 -58.219 58.2275 -60.3937 175.7661 -54.193 -172.8143 63.3455 -27.219 155.2817 107.5933 -69.906 -147.0134 35.4873 175.1469 -66.0613 57.664 -57.7949 60.997 -175.2778 54.2121 173.0039 -63.2708 28.1342 -154.5369 -107.0932 70.2357 146.9959 -35.6752 -177.4709 3.1475 -56.495 124.1234 61.3656 -118.0161 -0.0224 -177.2329 177.3675 0.1569 1.3012 -179.3751 179.2002 -1.4761 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|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|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|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|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-06 132 132 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 22 22 22 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= 11026 NPrTT= 50468 LenC2= 9069 LenP2D= 26773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.55D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00440 0.01039 0.01244 0.01554 0.01651 0.01725 0.01950 0.02008 0.03075 0.03930 0.04170 0.05068 0.05210 0.05612 0.05632 0.05781 0.06194 0.06716 0.06939 0.07202 0.07513 0.07899 0.08207 0.08341 0.08738 0.09552 0.09752 0.10102 0.12014 0.12768 0.18518 0.18731 0.19662 0.22522 0.23121 0.24215 0.24459 0.24903 0.25035 0.25063 0.25328 0.25976 0.26493 0.26814 0.27987 0.28624 0.29851 0.30532 0.31093 0.32349 0.33255 0.33699 0.34112 0.34314 0.34364 0.34832 0.35876 0.36552 0.52739 0.55248 RFO step: Lambda=-3.40359631D-06. 1 2 3 0.00168570 0.00000151 0.00000000 0.00000141 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.52590 3.54475 3.49802 3.48404 3.34576 3.34398 3.37174 3.37908 3.07694 2.97537 2.94437 3.00299 2.85232 2.94325 2.90052 2.94302 2.90527 2.08075 2.07635 2.84585 2.08370 2.09049 2.57167 2.56575 1.99462 1.92981 1.90042 1.77373 1.85822 2.00622 2.01745 1.91652 1.90959 1.76763 1.79518 2.05619 1.99333 2.01436 2.00663 1.76610 1.90102 1.75374 2.02293 2.00634 1.99925 1.76295 1.88731 1.75244 1.62034 1.99829 1.95673 1.98260 1.95716 1.93126 1.81382 1.94153 1.93648 1.94443 1.95990 1.86922 2.17932 2.23577 1.86463 2.17969 2.23256 1.86852 2.13877 2.18060 1.96268 2.09385 2.19526 1.99408 0.01668 2.08659 -2.06309 -2.06203 0.00787 2.14138 2.11531 -2.09797 0.03554 1.32114 -2.78644 -0.94864 -2.83775 -0.66214 1.17566 -0.83909 1.33652 -3.10886 2.12266 0.02846 -2.05054 -0.03574 -2.12994 2.07425 -1.98480 2.20418 0.12518 -1.31365 2.78940 0.95830 2.82832 0.64819 -1.18291 0.88744 -1.29270 -3.12380 0.91706 -2.17566 3.07044 -0.02228 -1.28740 1.90307 -3.06949 1.16155 -1.05709 1.05237 -0.99978 3.06477 -0.90040 -2.95254 1.11200 -0.44603 2.77891 1.81645 -1.24180 -2.62043 0.60452 3.04914 -1.16870 1.03712 -1.04274 1.02260 -3.05476 0.89432 2.95966 -1.11770 0.45914 -2.75206 -1.82585 1.24613 2.61888 -0.59232 -3.11799 0.02420 -1.02576 2.11643 1.07101 -2.06999 0.00728 -3.06193 3.06196 -0.00725 0.05037 -3.09186 -3.14149 -0.00053 0.00008 0.00012 0.00013 -0.00018 -0.00052 -0.00049 -0.00045 -0.00023 0.00004 -0.00009 -0.00009 -0.00023 -0.00022 0.00012 -0.00026 0.00016 -0.00033 0.00006 0.00005 -0.00003 0.00002 -0.00011 -0.00003 -0.00010 0.00005 0.00000 -0.00005 -0.00006 -0.00004 0.00011 -0.00001 -0.00004 -0.00005 0.00001 0.00005 0.00005 0.00004 -0.00016 -0.00002 0.00007 0.00001 0.00007 -0.00003 -0.00009 0.00001 0.00007 0.00001 0.00004 -0.00019 0.00006 0.00007 0.00008 0.00004 -0.00007 -0.00004 -0.00005 0.00001 0.00005 0.00000 0.00002 0.00013 -0.00009 -0.00004 0.00006 -0.00011 0.00005 0.00004 -0.00001 -0.00003 -0.00002 -0.00004 0.00006 0.00003 -0.00001 0.00006 0.00005 0.00000 0.00008 -0.00003 -0.00008 0.00000 0.00001 -0.00012 -0.00001 0.00003 -0.00009 0.00001 -0.00001 -0.00013 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 0.00004 0.00004 -0.00002 0.00005 -0.00002 0.00000 0.00008 0.00000 -0.00008 -0.00001 -0.00008 0.00001 0.00001 0.00000 0.00000 0.00006 0.00007 0.00004 0.00004 0.00002 0.00003 0.00003 0.00001 -0.00002 -0.00002 -0.00004 -0.00009 -0.00008 -0.00003 -0.00002 0.00007 0.00008 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00000 0.00006 0.00003 -0.00003 -0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00021 0.00040 0.00019 -0.00003 -0.00003 -0.00003 0.00014 -0.00012 -0.00028 0.00002 -0.00009 -0.00018 0.00001 -0.00030 0.00009 -0.00024 -0.00005 -0.00007 -0.00021 -0.00004 -0.00007 -0.00001 -0.00006 -0.00007 -0.00028 -0.00004 0.00007 0.00010 0.00025 -0.00015 -0.00025 0.00005 -0.00007 -0.00005 0.00048 -0.00005 -0.00018 0.00009 0.00017 0.00002 -0.00004 0.00005 -0.00011 -0.00001 0.00004 0.00008 -0.00006 -0.00013 0.00002 0.00000 0.00007 0.00006 -0.00004 -0.00015 -0.00003 0.00021 -0.00011 0.00001 0.00008 0.00006 -0.00004 -0.00005 0.00004 -0.00009 0.00004 0.00018 -0.00018 -0.00001 -0.00002 -0.00011 0.00013 -0.00020 -0.00062 -0.00014 0.00013 -0.00029 0.00018 -0.00023 -0.00065 -0.00018 0.00052 0.00040 0.00042 0.00034 0.00022 0.00024 0.00061 0.00049 0.00052 0.00019 0.00043 0.00021 0.00025 0.00048 0.00027 -0.00003 0.00021 -0.00001 -0.00017 -0.00009 -0.00007 0.00017 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-0.00009 0.00040 -0.00041 -0.00020 0.00036 0.00017 -0.00043 -0.00009 -0.00017 0.00026 0.00221 0.00179 0.00222 0.00232 0.00190 0.00233 0.00146 0.00104 0.00147 -0.00118 -0.00287 -0.00173 -0.00088 -0.00256 -0.00143 -0.00160 -0.00329 -0.00215 -0.00086 -0.00050 -0.00037 -0.00092 -0.00056 -0.00044 -0.00012 0.00024 0.00037 -0.00210 -0.00106 -0.00194 -0.00182 -0.00078 -0.00165 -0.00285 -0.00181 -0.00269 0.00043 -0.00152 0.00039 -0.00156 0.00124 -0.00071 0.00137 0.00173 0.00134 0.00173 0.00209 0.00170 0.00058 0.00093 0.00055 -0.00243 -0.00201 -0.00136 -0.00094 -0.00091 -0.00049 0.00037 -0.00006 -0.00008 -0.00024 -0.00068 -0.00070 0.00009 -0.00035 -0.00037 0.00248 -0.00064 0.00252 -0.00060 0.00207 -0.00105 -0.00011 0.00000 -0.00113 -0.00102 -0.00054 -0.00043 -0.00183 0.00137 -0.00220 0.00100 -0.00084 -0.00095 0.00118 0.00106 0.00038 0.00068 0.00091 -0.00043 -0.00159 -0.00154 -0.00146 -0.00058 0.00022 -0.00068 -0.00016 -0.00109 -0.00112 0.00043 -0.00108 0.00093 -0.00167 0.00013 0.00008 -0.00022 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-0.00029 -0.00024 0.00282 -0.00042 0.00273 -0.00050 0.00223 -0.00101 -0.00013 -0.00025 -0.00134 -0.00145 -0.00071 -0.00083 -0.00169 0.00162 -0.00251 0.00080 -0.00054 -0.00041 0.00107 0.00120 3.52628 3.54543 3.49893 3.48361 3.34416 3.34245 3.37028 3.37850 3.07716 2.97469 2.94421 3.00190 2.85121 2.94368 2.89944 2.94396 2.90361 2.08088 2.07643 2.84563 2.08371 2.09007 2.57155 2.56547 1.99519 1.92965 1.89983 1.77290 1.85766 2.00786 2.01706 1.91585 1.90936 1.76788 1.79580 2.05670 1.99375 2.01268 2.00626 1.76612 1.90194 1.75454 2.02279 2.00542 1.99943 1.76313 1.88747 1.75311 1.61898 1.99844 1.95760 1.98292 1.95753 1.93088 1.81378 1.94056 1.93686 1.94437 1.96018 1.86958 2.17990 2.23525 1.86449 2.18013 2.23206 1.86836 2.13931 2.18059 1.96223 2.09374 2.19498 1.99447 0.01870 2.08776 -2.06101 -2.05959 0.00948 2.14389 2.11654 -2.09758 0.03683 1.32047 -2.78891 -0.94994 -2.83829 -0.66449 1.17448 -0.84008 1.33372 -3.11049 2.12199 0.02838 -2.05070 -0.03641 -2.13002 2.07408 -1.98495 2.20463 0.12555 -1.31592 2.78824 0.95630 2.82667 0.64765 -1.18429 0.88466 -1.29437 -3.12631 0.91730 -2.17697 3.07046 -0.02380 -1.28644 1.90248 -3.06833 1.16304 -1.05595 1.05393 -0.99789 3.06631 -0.90005 -2.95186 1.11233 -0.44878 2.77701 1.81478 -1.24261 -2.62147 0.60433 3.04949 -1.16881 1.03706 -1.04297 1.02191 -3.05540 0.89450 2.95938 -1.11794 0.46196 -2.75247 -1.82312 1.24563 2.62111 -0.59332 -3.11812 0.02395 -1.02709 2.11497 1.07029 -2.07083 0.00559 -3.06031 3.05945 -0.00645 0.04983 -3.09227 -3.14042 0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000516 0.000099 0.006283 0.001686 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.421943e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 17 9 10 11 12 15 16 17 18 10 11 14 12 17 13 15 13 16 19 20 18 21 22 16 18 1.8658 1.8758 1.8511 1.8437 1.7705 1.7696 1.7842 1.7881 1.6282 1.5745 1.5581 1.5891 1.5094 1.5575 1.5349 1.5574 1.5374 1.1011 1.0988 1.506 1.1026 1.1062 1.3609 1.3577 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 1 1 1 10 10 11 2 2 2 9 9 12 3 3 3 9 9 13 4 4 4 10 10 13 11 11 11 12 12 19 9 9 9 18 18 21 5 5 11 6 6 12 7 7 10 8 8 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 11 14 11 14 14 9 12 17 12 17 17 9 13 15 13 15 15 10 13 16 13 16 16 12 19 20 19 20 20 18 21 22 21 22 22 11 16 16 12 15 15 10 18 18 14 17 17 114.2831 110.5699 108.8859 101.6271 106.4682 114.948 115.5914 109.8085 109.4117 101.2775 102.8561 117.8108 114.2095 115.4144 114.9715 101.1899 108.9207 100.4817 115.9056 114.9551 114.5488 101.0094 108.1351 100.4072 92.8386 114.4937 112.1122 113.5947 112.1372 110.6529 103.9242 111.2413 110.9519 111.4076 112.2938 107.0982 124.8657 128.0999 106.8356 124.887 127.9165 107.0585 122.5428 124.939 112.4532 119.9687 125.7792 114.2521 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 1 1 1 11 11 11 14 14 14 1 1 1 10 10 10 14 14 14 1 1 1 10 10 10 11 11 11 2 2 2 9 9 9 17 17 17 2 2 9 9 12 12 3 3 3 9 9 9 15 15 15 3 3 9 9 13 13 4 4 4 10 10 10 16 16 16 4 4 10 10 13 13 9 9 21 21 22 22 5 5 11 11 7 7 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 17 17 17 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 18 18 18 18 18 18 16 16 16 16 18 18 18 2 12 17 2 12 17 2 12 17 3 13 15 3 13 15 3 13 15 18 21 22 18 21 22 18 21 22 4 13 16 4 13 16 4 13 16 7 18 7 18 7 18 12 19 20 12 19 20 12 19 20 5 16 5 16 5 16 11 19 20 11 19 20 11 19 20 6 15 6 15 6 15 8 17 8 17 8 17 6 12 6 12 8 14 8 0.9559 119.5526 -118.2064 -118.1458 0.4509 122.6919 121.1984 -120.2048 2.0361 75.6955 -159.6513 -54.3528 -162.5911 -37.9379 67.3605 -48.0763 76.5769 -178.1246 121.6193 1.6306 -117.4873 -2.0478 -122.0365 118.8456 -113.7209 126.2904 7.1725 -75.2667 159.8207 54.9066 162.0509 37.1383 -67.7758 50.8464 -74.0662 -178.9803 52.5435 -124.6559 175.9231 -1.2763 -73.7627 109.0379 -175.8687 66.5519 -60.5668 60.2965 -57.283 175.5984 -51.5889 -169.1683 63.713 -25.5557 159.2199 104.0747 -71.1497 -150.1394 34.6362 174.7031 -66.9618 59.4227 -59.7444 58.5907 -175.0248 51.241 169.5762 -64.0394 26.307 -157.6813 -104.6136 71.3981 150.051 -33.9374 -178.6475 1.3864 -58.7716 121.2623 61.3642 -118.6019 0.417 -175.4358 175.4372 -0.4156 2.8859 -177.1503 -179.994 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7309999999999 AuxInfo=1/0/N:14,13,18,17,15,16,11,12,9,10,8,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3/rA:22ClClClClClClClClCCCCCCC3C3C3C3HHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11s12;s9;s5s11;s6s12s15;s7s10;s8s14s17;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.155751 0.000000 3.604450 5.500060 0.000000 5.527799 3.668515 5.444482 0.000000 3.696737 4.917332 3.303225 5.428338 0.000000 4.964483 3.689050 5.434405 3.301769 3.415090 0.000000 5.322772 3.328541 6.439969 3.394790 7.234303 5.789860 0.000000 5.157920 5.165215 5.704583 5.676395 7.781677 7.766436 3.334874 0.000000 1.796017 2.877475 2.838305 4.104856 3.805269 4.470158 4.094507 4.035382 0.000000 2.889923 1.793799 4.112666 2.851783 4.464642 3.796153 2.815871 4.035258 1.614232 0.000000 2.777894 3.848909 1.754319 3.913460 2.840054 3.969614 5.016071 5.084233 1.575845 2.479223 0.000000 3.865562 2.796865 3.920172 1.753095 3.970799 2.840984 3.568327 5.066609 2.470409 1.578999 2.252942 0.000000 4.034193 4.045549 2.751016 2.741635 3.875513 3.875405 4.342098 4.867379 2.418136 2.433059 1.542619 1.544537 0.000000 2.714469 3.894917 3.235143 4.877698 5.170081 5.921806 4.013623 2.754571 1.554556 2.530881 2.630601 3.522258 3.114820 0.000000 3.132638 3.727050 2.763580 3.857333 1.694482 2.726570 5.619763 6.349758 2.532791 2.924927 1.513458 2.303350 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3.879036 5.150919 0.000000 3.473224 4.822674 2.754328 5.157198 5.327983 6.348826 4.642612 3.003169 2.221029 3.263946 2.664474 3.867095 3.012387 1.094131 4.151049 4.679030 3.074176 2.121670 2.502322 3.864008 1.765757 0.000000 0.3050932 0.2042538 0.1604645 -100.72278 -100.72041 -100.71781 -10.02609 -10.02331 -10.01902 -10.01866 -9.99181 -9.99112 -9.99040 -9.99003 -9.95112 -9.95012 -9.22400 -9.22053 -9.21956 -9.21312 -9.21029 -9.20369 -9.20071 -9.19811 -7.04944 -7.04620 -7.04525 -7.03892 -7.03612 -7.03595 -7.03494 -7.03242 -7.03144 -7.03141 -7.03043 -7.02952 -7.02663 -7.02487 -7.02409 -7.02408 -7.02196 -7.02166 -7.01513 -7.01504 -7.01241 -7.01215 -7.00969 -7.00964 -0.92885 -0.88506 -0.85500 -0.85074 -0.83076 -0.82471 -0.81489 -0.79549 -0.78332 -0.76252 -0.68472 -0.67708 -0.65525 -0.64345 -0.57085 -0.55556 -0.52079 -0.51218 -0.49662 -0.48610 -0.47790 -0.44865 -0.44126 -0.43197 -0.42723 -0.41339 -0.40766 -0.40099 -0.39593 -0.38458 -0.37898 -0.37828 -0.36110 -0.35165 -0.32669 -0.32646 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97474 1.00996 1.09063 0.92361 1.80167 1.79946 1.78688 0.22710 0.22739 0.22854 0.91323 0.88451 0.72274 0.89795 0.85160 0.59941 0.74384 1.22400 0.97488 1.00981 1.09050 0.92179 1.80301 1.79848 1.78641 0.22691 0.22739 0.22868 0.93136 0.87272 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0.78745 0.88748 0.84264 0.78662 0.06688 0.07079 0.03882 1.17439 0.81374 0.70910 0.75751 0.88805 0.80488 0.87467 0.07713 0.07290 0.07512 1.17440 0.81373 0.70930 0.75708 0.87929 0.81713 0.86830 0.05479 0.08363 0.05566 1.17433 0.81396 0.72792 0.62472 0.95862 0.80926 0.88818 0.35485 0.02977 0.10915 1.17422 0.81409 0.72731 0.61282 0.83134 0.90699 0.96137 0.03584 0.13107 0.25163 1.17428 0.81385 0.73712 0.57548 0.82654 0.91705 0.87248 -0.01081 -0.06556 0.19618 1.17429 0.81385 0.73723 0.57129 0.85544 0.88665 0.87244 0.01138 -0.08853 0.19913 1.17430 0.81388 0.73853 0.54177 0.86915 0.85874 0.88445 0.01066 -0.08211 0.23098 1.17434 0.81391 0.75008 0.55541 0.81459 0.94468 0.84416 -0.01452 0.03800 0.22360 0.51577 0.19364 0.50821 0.17480 0.50763 0.19940 0.51031 0.20894 0.6038 1.5745 -1.8532 2.5056 -159.9821 -160.2063 -156.9438 4.4064 0.1563 -0.3424 -0.9380 -1.1622 2.1002 4.4064 0.1563 -0.3424 5.2840 30.0093 -38.1743 12.9178 12.7067 -8.7679 1.4032 10.2286 -7.2235 0.3825 -4500.5271 -2697.4699 -1230.9482 61.1432 28.4741 69.1005 2.6875 48.4114 2.8332 -1179.3354 -963.4054 -657.1519 4.5548 6.9432 21.9170 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7309999999999 AuxInfo=1/0/N:14,13,18,17,15,16,11,12,9,10,8,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3/rA:22ClClClClClClClClCCCCCCC3C3C3C3HHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11s12;s9;s5s11;s6s12s15;s7s10;s8s14s17;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.205950 0.000000 3.657787 5.632962 0.000000 5.630877 3.682218 5.692505 0.000000 3.622601 4.941886 3.406820 5.627118 0.000000 4.940927 3.606823 5.639167 3.398186 3.540763 0.000000 5.444593 3.423436 6.619040 3.446767 7.384797 5.877987 0.000000 5.334171 5.342957 5.813456 5.812660 7.924678 7.913914 3.425841 0.000000 1.865827 2.967895 2.880253 4.207038 3.837920 4.529264 4.190791 4.131142 0.000000 2.937897 1.875802 4.197259 2.912806 4.528368 3.841945 2.891228 4.120196 1.628245 0.000000 2.832792 3.911076 1.851075 4.026382 2.932151 4.069937 5.107247 5.169181 1.574499 2.482660 0.000000 3.906408 2.839756 4.037683 1.843677 4.076651 2.933772 3.655617 5.159125 2.487666 1.589115 2.256432 0.000000 4.099207 4.108237 2.885631 2.871835 4.040485 4.039802 4.409764 4.909340 2.420048 2.428162 1.557498 1.557381 0.000000 2.791227 4.001128 3.256324 5.009238 5.205925 6.001209 4.126165 2.855805 1.558091 2.552881 2.641250 3.559775 3.122328 0.000000 3.105485 3.741500 2.860291 3.980675 1.770499 2.818329 5.720666 6.453766 2.530254 2.937801 1.534887 2.333037 2.377283 3.956474 0.000000 3.736713 3.097148 3.993274 2.849214 2.821352 1.769560 5.002363 6.446519 2.934774 2.531754 2.327612 1.537404 2.377831 4.365930 1.360870 0.000000 3.858026 2.771077 4.922482 3.367396 5.936012 5.207247 1.784249 2.807090 2.454199 1.509385 3.492874 2.653613 3.116194 2.406464 4.317417 3.937078 0.000000 3.785708 3.776115 4.514725 4.486758 6.211526 6.189206 2.793166 1.788131 2.413469 2.384762 3.540284 3.517108 3.418524 1.505957 4.717512 4.703980 1.357734 0.000000 4.505426 4.511648 3.217656 3.193446 5.026415 5.019171 4.017847 4.063056 2.664022 2.666098 2.249488 2.238433 1.101086 2.779920 3.392859 3.388983 2.777144 2.826576 0.000000 4.968577 4.975172 3.131600 3.107672 4.105779 4.106638 5.274494 5.853635 3.426409 3.436184 2.218427 2.218635 1.098757 4.138177 2.649011 2.652090 4.147988 4.466592 1.809167 0.000000 2.665887 4.410309 3.755719 5.997948 5.614043 6.706486 4.780882 3.107045 2.210961 3.324035 3.421154 4.506055 4.159274 1.102648 4.618048 5.145328 3.160220 2.167010 3.873957 5.157212 0.000000 3.522606 4.937578 2.718957 5.335898 5.344216 6.450448 4.808331 3.142188 2.209997 3.300807 2.651694 3.918244 3.027466 1.106237 4.151323 4.715508 3.155950 2.180743 2.531331 3.873106 1.776753 0.000000 0.2898374 0.1985156 0.1537605 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= 236 236 236 236 236 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 11026 NPrTT= 50468 LenC2= 8995 LenP2D= 26445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.03D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 231 231 233 234 234 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4062.47065663543 -4062.50422195447 -0.033565319040 -4062.52725403732 -0.023032082854 -4062.56104747797 -0.033793440649 -4062.65152867825 -0.090481200275 -4062.65539679286 -0.003868114617 -4062.65564091312 -0.000244120257 -4062.65569384851 -0.000052935392 -4062.65570034756 -0.000006499050 -4062.65636952519 -0.000669177626 -4062.65637052522 -0.000001000035 -4062.65637032469 0.000000200530 -4062.65637057738 -0.000000252684 -4062.65637058853 -0.000000011149 -4062.65637058912 -0.000000000590 -4062.65637058911 0.000000000003 -4062.65637058913 -0.000000000018 -4062.65637059 17 4.052000698189e+03 -1.510967339649e+04 4.257148761248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428523. IVT= 212130 IEndB= 212130 NGot= 983040000 MDV= 474708490 LenX= 474708490 LenY= 474644545 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37533925e-01 6.19460362e-01 -7.29119909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.010422115 0.007752490 0.024003983 -0.007813299 -0.015894791 0.025294842 -0.005858904 0.039576840 -0.011325354 0.009663069 -0.038007811 -0.013085625 -0.034567881 0.018545856 0.014042334 -0.023385818 -0.031153340 0.013229836 0.020064848 -0.033139188 -0.000481314 0.039997637 0.008095899 -0.009447768 0.004365035 0.001415190 -0.020753064 0.004369327 0.014493749 -0.017926394 0.008669946 -0.027148689 0.000107317 -0.004315427 0.024326205 -0.001477139 0.015377952 0.003862445 -0.007554142 -0.000613181 0.000917208 0.000368548 0.014440688 0.007280375 -0.000378160 0.016568347 -0.000808283 0.000417668 -0.022570659 0.000453255 0.000089248 -0.021457920 0.009338667 0.003545334 0.006979403 0.000805424 0.000108333 -0.002276720 -0.000889371 0.003535256 -0.002389139 0.004298941 0.003260714 -0.004825190 0.005878927 -0.005574452 0.039997637 0.015742283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4062.68369096855 -4062.68388038013 -0.000189411580 -4062.68386696069 0.000013419438 -4062.68388723047 -0.000020269777 -4062.68388761076 -0.000000380294 -4062.68450090473 -0.000613293970 -4062.68450172234 -0.000000817603 -4062.68450136499 0.000000357349 -4062.68450180370 -0.000000438708 -4062.68450180892 -0.000000005226 -4062.68450181055 -0.000000001624 -4062.68450181053 0.000000000019 -4062.68450181065 -0.000000000124 -4062.68450181067 -0.000000000019 -4062.68450181 14 4.050550230721e+03 -1.499616972127e+04 4.201285379874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428523. IVT= 212130 IEndB= 212130 NGot= 983040000 MDV= 474708490 LenX= 474708490 LenY= 474644545 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= 31878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.744101 -100.741710 -100.740488 -100.735198 -100.731004 -100.723976 -100.721115 -100.716004 -10.037222 -10.034976 -10.034665 -10.033634 -10.008506 -10.007179 -10.006598 -10.005196 -9.964083 -9.962139 -9.222897 -9.220448 -9.219231 -9.213994 -9.209863 -9.202879 -9.200085 -9.194804 -7.048903 -7.046812 -7.045607 -7.040446 -7.035925 -7.035117 -7.034064 -7.032352 -7.031493 -7.031135 -7.030260 -7.029196 -7.026350 -7.025820 -7.025063 -7.021761 -7.021504 -7.021145 -7.014495 -7.014486 -7.011850 -7.011734 -7.006563 -7.006477 -0.918852 -0.867114 -0.834515 -0.829824 -0.811701 -0.807250 -0.797578 -0.778728 -0.774136 -0.760893 -0.692077 -0.685577 -0.660801 -0.649990 -0.570585 -0.553449 -0.521440 -0.508935 -0.495040 -0.482539 -0.474717 -0.442276 -0.435967 -0.427350 -0.423980 -0.407003 -0.404737 -0.393844 -0.388934 -0.386252 -0.378209 -0.376023 -0.354103 -0.345394 -0.321299 -0.320709 -0.306185 -0.303422 -0.302142 -0.299440 -0.297110 -0.295629 -0.287969 -0.285757 -0.282538 -0.280089 -0.271749 -0.269822 -0.248099 -0.239009 -0.099969 -0.090518 -0.083248 -0.073523 -0.048311 -0.036472 -0.023509 -0.019549 -0.012232 -0.008959 0.054285 0.070187 0.075779 0.089701 0.094614 0.101072 0.112729 0.133380 0.150040 0.156228 0.175957 0.199379 0.207144 0.214093 0.241143 0.249916 0.252612 0.271739 0.285312 0.297022 0.302354 0.306499 0.311862 0.327373 0.345963 0.353106 0.364021 0.367541 0.375110 0.384599 0.393509 0.400076 0.411949 0.421261 0.434472 0.455224 0.460235 0.473590 0.478980 0.494370 0.498769 0.512781 0.525748 0.549594 0.556074 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-0.02009 -0.02528 0.00295 -0.02382 0.03630 0.05015 0.11062 0.02706 -0.01615 -0.03022 0.04110 -0.01143 -0.00097 -0.04066 0.04059 -0.12246 -0.03834 -0.05362 0.04707 0.01865 -0.06066 -0.10556 0.08980 -0.03203 0.10216 -0.12068 0.04322 -0.01160 0.12123 -0.00561 -0.08593 -0.01529 -0.08984 0.02512 0.00659 0.04012 -0.04290 -0.00017 -0.12495 0.04134 -0.06997 0.00288 0.02126 -0.02352 0.00755 -0.00311 0.02511 -0.00070 -0.01819 -0.00635 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97491 1.01020 1.09365 0.91854 1.80112 1.79995 1.78598 0.22733 0.22756 0.22891 0.90393 0.88810 0.70747 0.90361 0.87929 0.61358 0.74386 1.22398 0.97505 1.01011 1.09381 0.91659 1.80265 1.79781 1.78636 0.22716 0.22773 0.22901 0.92410 0.86070 0.71093 0.92897 0.84149 0.62201 0.74385 1.22399 0.97510 1.00945 1.09397 0.91400 1.80236 1.78458 1.80018 0.22721 0.22887 0.22750 0.91994 0.69084 0.89118 0.93270 0.59367 0.89448 0.74385 1.22398 0.97521 1.00916 1.09650 0.91277 1.80244 1.78508 1.79956 0.22709 0.22881 0.22754 0.92238 0.69752 0.88339 0.92222 0.60168 0.88199 0.74385 1.22398 0.97530 1.00869 1.10274 0.91187 1.78791 1.79926 1.79985 0.22813 0.22697 0.22739 0.73847 0.88622 0.88802 0.65009 0.84195 0.88451 0.74385 1.22398 0.97531 1.00868 1.10294 0.91144 1.79614 1.79087 1.80000 0.22735 0.22775 0.22736 0.84498 0.77792 0.89013 0.78886 0.69726 0.88649 0.74385 1.22398 0.97517 1.00912 1.10027 0.91446 1.79709 1.78735 1.80260 0.22732 0.22822 0.22730 0.85664 0.73108 0.92177 0.80619 0.63887 0.94186 0.74385 1.22399 0.97500 1.00955 1.09850 0.91496 1.78344 1.80275 1.80093 0.22856 0.22684 0.22751 0.68053 0.92885 0.89942 0.57160 0.91808 0.92319 1.17465 0.81370 0.71458 0.76404 0.86985 0.83393 0.75171 0.10337 0.06543 0.04129 1.17462 0.81369 0.71167 0.78032 0.87870 0.82759 0.76319 0.04066 0.05756 0.08296 1.17454 0.81374 0.71148 0.77590 0.87404 0.76777 0.86036 0.04275 0.11403 0.06197 1.17455 0.81373 0.71108 0.77866 0.86334 0.78164 0.85365 0.03035 0.11219 0.04851 1.17434 0.81399 0.72993 0.64063 0.96105 0.79899 0.88843 0.35815 0.03931 0.10502 1.17425 0.81411 0.72685 0.63350 0.82174 0.90179 0.96068 0.04771 0.12570 0.24536 1.17443 0.81390 0.73487 0.63923 0.80216 0.89378 0.85072 0.00206 -0.09149 0.18738 1.17443 0.81390 0.73566 0.62845 0.83360 0.86171 0.84912 0.01411 -0.10624 0.18695 1.17442 0.81392 0.73640 0.59148 0.85426 0.83472 0.86612 -0.00278 -0.08359 0.22599 1.17450 0.81393 0.74913 0.60271 0.77936 0.92489 0.82439 -0.00158 0.00609 0.22058 0.51069 0.19794 0.50765 0.17698 0.50329 0.20233 0.50365 0.21790 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H 0.068034 0.077668 0.046122 0.058809 0.074806 0.078691 0.066859 0.042442 -0.132564 -0.130965 -0.196585 -0.167696 -0.509842 -0.451701 -0.007042 0.008317 -0.010934 -0.093994 0.291370 0.315370 0.294378 0.278458 0.00000 2.59812037e-01 6.86077866e-01 -7.98059572e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6604 1.7438 -2.0285 2.7553 -161.3996 -160.8400 -157.5812 4.5784 -0.0686 -0.2048 -1.4593 -0.8998 2.3591 4.5784 -0.0686 -0.2048 5.5023 34.4321 -43.4727 14.5239 13.1211 -8.9463 1.3501 11.6350 -7.6562 0.4789 -4631.6603 -2861.1164 -1269.3236 73.5603 68.3126 86.3420 16.3252 92.6456 18.5106 -1226.3570 -990.7983 -694.3853 9.8920 19.5521 29.0699 0 -4062.6845018 3.248E-9 2.319E-4 -1.0849639,-0.6689429,1.7539068,3.4039549,-0.0510351,-0.1522402 C01 [X(C10H4Cl8)] 0.259812 0.6860779 -0.7980596 @ 0.000017918 0.000083198 0.000068122 -0.000014026 -0.000063889 0.000091706 -0.000067062 0.000069671 -0.000142677 -0.000005725 0.000190849 0.000006205 0.000394375 -0.000307670 -0.000154958 0.000269178 0.000401001 -0.000111342 -0.000224611 0.000388632 -0.000032446 -0.000219181 -0.000042544 0.000036959 -0.000067099 0.000211970 -0.000147459 0.000207373 0.000064901 -0.000554248 -0.000114767 -0.000583024 0.000688370 -0.000310647 -0.000017016 0.000584678 0.000071587 0.000170675 -0.000401261 0.000086696 -0.000008289 -0.000082498 -0.000265330 0.000458157 0.000091422 0.000054881 -0.000483609 -0.000074406 0.000120229 -0.000423987 0.000141991 0.000066406 -0.000033202 -0.000027906 0.000032993 0.000018931 -0.000053896 0.000023970 -0.000020139 -0.000089164 -0.000057922 -0.000022376 0.000068400 0.000000765 -0.000052239 0.000094407 403.7309999999999 AuxInfo=1/0/N:14,13,18,17,15,16,11,12,9,10,8,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3/rA:22ClClClClClClClClCCCCCCC3C3C3C3HHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11s12;s9;s5s11;s6s12s15;s7s10;s8s14s17;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000227059 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H4Cl8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 403.7309999999999 0 1 AuxInfo=1/0/N:14,13,18,17,15,16,11,12,9,10,8,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3/rA:22ClClClClClClClClCCCCCCC3C3C3C3HHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11s12;s9;s5s11;s6s12s15;s7s10;s8s14s17;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17145.inp" -scrdir="/scratch/" chk=000227059-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 000227059 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 3 0 0 0 0 0 0 0 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 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| 0.000700 0.000233 0.011802 0.003479 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.257777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2681.6496343855 252 544 252 100 100 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7309999999999 AuxInfo=1/0/N:14,13,18,17,15,16,11,12,9,10,8,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3/rA:22ClClClClClClClClCCCCCCC3C3C3C3HHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11s12;s9;s5s11;s6s12s15;s7s10;s8s14s17;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.205949 0.000000 3.657788 5.632962 0.000000 5.630877 3.682219 5.692505 0.000000 3.622601 4.941886 3.406821 5.627118 0.000000 4.940926 3.606823 5.639167 3.398185 3.540762 0.000000 5.444592 3.423436 6.619040 3.446768 7.384796 5.877987 0.000000 5.334171 5.342957 5.813456 5.812660 7.924678 7.913913 3.425841 0.000000 1.865827 2.967895 2.880253 4.207038 3.837920 4.529264 4.190791 4.131142 0.000000 2.937897 1.875802 4.197259 2.912807 4.528368 3.841945 2.891228 4.120195 1.628244 0.000000 2.832792 3.911076 1.851075 4.026382 2.932151 4.069936 5.107247 5.169180 1.574499 2.482660 0.000000 3.906408 2.839757 4.037684 1.843676 4.076651 2.933771 3.655617 5.159125 2.487666 1.589115 2.256432 0.000000 4.099208 4.108238 2.885631 2.871835 4.040485 4.039802 4.409764 4.909340 2.420048 2.428163 1.557499 1.557382 0.000000 2.791227 4.001127 3.256324 5.009238 5.205925 6.001208 4.126164 2.855804 1.558091 2.552880 2.641250 3.559776 3.122328 0.000000 3.105485 3.741500 2.860292 3.980675 1.770499 2.818329 5.720666 6.453766 2.530254 2.937802 1.534887 2.333038 2.377283 3.956475 0.000000 3.736713 3.097148 3.993274 2.849215 2.821351 1.769560 5.002363 6.446519 2.934774 2.531754 2.327612 1.537404 2.377831 4.365930 1.360870 0.000000 3.858027 2.771077 4.922482 3.367397 5.936012 5.207247 1.784249 2.807089 2.454199 1.509385 3.492873 2.653613 3.116194 2.406464 4.317417 3.937078 0.000000 3.785708 3.776114 4.514725 4.486758 6.211526 6.189205 2.793166 1.788131 2.413469 2.384762 3.540284 3.517109 3.418525 1.505957 4.717513 4.703980 1.357734 0.000000 4.505426 4.511648 3.217656 3.193446 5.026414 5.019171 4.017847 4.063056 2.664022 2.666098 2.249488 2.238433 1.101086 2.779920 3.392859 3.388983 2.777144 2.826576 0.000000 4.968577 4.975172 3.131600 3.107672 4.105780 4.106639 5.274494 5.853634 3.426409 3.436184 2.218427 2.218635 1.098756 4.138177 2.649012 2.652090 4.147988 4.466591 1.809166 0.000000 2.665887 4.410308 3.755720 5.997948 5.614043 6.706486 4.780881 3.107044 2.210961 3.324035 3.421154 4.506056 4.159275 1.102648 4.618049 5.145327 3.160219 2.167010 3.873957 5.157212 0.000000 3.522606 4.937577 2.718957 5.335898 5.344217 6.450447 4.808330 3.142188 2.209997 3.300806 2.651694 3.918244 3.027466 1.106237 4.151323 4.715508 3.155949 2.180743 2.531330 3.873106 1.776754 0.000000 C10H4Cl8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 403.7309999999999 AuxInfo=1/0/N:14,13,18,17,15,16,11,12,9,10,8,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3/rA:22ClClClClClClClClCCCCCCC3C3C3C3HHHH/rB:;;;;;;;s1;s2s9;s3s9;s4s10;s11s12;s9;s5s11;s6s12s15;s7s10;s8s14s17;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.2898374 0.1985156 0.1537605 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= 11026 NPrTT= 50468 LenC2= 8995 LenP2D= 26445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.03D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 234 234 234 234 234 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -4062.52195445396 -4062.55040518529 -0.028450731328 -4062.51364986471 0.036755320576 -4062.63128163489 -0.117631770181 -4062.68312247735 -0.051840842456 -4062.68370367640 -0.000581199055 -4062.68404439997 -0.000340723565 -4062.68407010503 -0.000025705063 -4062.68407475753 -0.000004652505 -4062.68450966605 -0.000434908515 -4062.68451004389 -0.000000377838 -4062.68450910240 0.000000941491 -4062.68451042767 -0.000001325272 -4062.68451043435 -0.000000006684 -4062.68451043487 -0.000000000515 -4062.68451043489 -0.000000000025 -4062.68451043485 0.000000000040 -4062.68451043 17 4.050550124422e+03 -1.499616942489e+04 4.201285155651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428923. IVT= 212530 IEndB= 212530 NGot= 939524096 MDV= 431192186 LenX= 431192186 LenY= 431128241 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= 31878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516223532. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.20D-14 1.45D-09 XBig12= 4.04D+02 7.04D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.20D-14 1.45D-09 XBig12= 1.28D+02 2.35D+00. 66 vectors produced by pass 2 Test12= 2.20D-14 1.45D-09 XBig12= 1.32D+00 1.84D-01. 66 vectors produced by pass 3 Test12= 2.20D-14 1.45D-09 XBig12= 2.65D-03 4.30D-03. 66 vectors produced by pass 4 Test12= 2.20D-14 1.45D-09 XBig12= 2.58D-06 1.72D-04. 25 vectors produced by pass 5 Test12= 2.20D-14 1.45D-09 XBig12= 4.50D-10 1.51D-06. 3 vectors produced by pass 6 Test12= 2.20D-14 1.45D-09 XBig12= 9.87D-14 4.19D-08. 1 vectors produced by pass 7 Test12= 2.20D-14 1.45D-09 XBig12= 2.88D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 359 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.518 -3.534 200.824 17.101 5.816 127.275 315.284 -15.446 420.782 50.104 21.843 232.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1966.200S Mon Jan 8 10:21:55 2018 -100.74411 -100.74172 -100.74049 -100.73521 -100.73099 -100.72399 -100.72110 -100.71599 -10.03722 -10.03498 -10.03466 -10.03364 -10.00851 -10.00718 -10.00660 -10.00521 -9.96408 -9.96214 -9.22291 -9.22045 -9.21924 -9.21401 -9.20985 -9.20289 -9.20007 -9.19479 -7.04891 -7.04682 -7.04561 -7.04046 -7.03591 -7.03513 -7.03408 -7.03236 -7.03150 -7.03114 -7.03026 -7.02921 -7.02634 -7.02583 -7.02508 -7.02175 -7.02150 -7.02113 -7.01451 -7.01450 -7.01184 -7.01172 -7.00655 -7.00646 -0.91885 -0.86712 -0.83452 -0.82983 -0.81170 -0.80725 -0.79758 -0.77873 -0.77414 -0.76090 -0.69207 -0.68558 -0.66080 -0.64999 -0.57059 -0.55345 -0.52144 -0.50893 -0.49504 -0.48254 -0.47472 -0.44228 -0.43597 -0.42735 -0.42398 -0.40701 -0.40474 -0.39385 -0.38893 -0.38625 -0.37821 -0.37602 -0.35410 -0.34540 -0.32130 -0.32071 -0.30619 -0.30343 -0.30214 -0.29944 -0.29711 -0.29563 -0.28796 -0.28576 -0.28254 -0.28009 -0.27174 -0.26982 -0.24810 -0.23901 -0.09997 -0.09053 -0.08325 -0.07352 -0.04831 -0.03647 -0.02351 -0.01955 -0.01224 -0.00896 0.05429 0.07018 0.07577 0.08969 0.09462 0.10107 0.11272 0.13338 0.15005 0.15622 0.17594 0.19939 0.20715 0.21410 0.24114 0.24992 0.25261 0.27172 0.28530 0.29700 0.30235 0.30650 0.31189 0.32738 0.34595 0.35309 0.36405 0.36753 0.37511 0.38460 0.39351 0.40007 0.41195 0.42125 0.43447 0.45521 0.46023 0.47361 0.47900 0.49436 0.49877 0.51277 0.52571 0.54960 0.55608 0.58000 0.58553 0.61004 0.61442 0.62442 0.62833 0.65232 0.66318 0.66701 0.67071 0.67472 0.69407 0.69530 0.70977 0.71462 0.72267 0.73033 0.74647 0.74937 0.76090 0.78125 0.78389 0.80131 0.82495 0.83496 0.86316 0.87541 0.88888 0.90494 0.92909 0.95217 0.97249 1.00409 1.02262 1.04177 1.05973 1.10202 1.12573 1.13302 1.15962 1.19744 1.20338 1.23956 1.26417 1.32179 1.35229 1.37775 5.80825 5.81159 5.82361 5.82827 5.84460 5.84678 5.84964 5.85413 5.85567 5.86403 5.87706 5.87768 5.88460 5.88875 5.89346 5.90464 5.90497 5.90873 5.92068 5.93736 5.94110 5.95197 5.96724 5.99501 8.65136 8.70021 8.77807 8.82835 8.86862 8.89194 8.94245 8.99018 22.27501 22.38635 22.48575 22.52306 22.57581 22.60094 22.61415 22.62125 22.67194 22.68522 217.53315 217.59173 217.67825 217.73316 217.79306 217.81038 217.86634 217.92829 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C H H H H 0.067961 0.077656 0.046103 0.058939 0.074812 0.078688 0.066847 0.042414 -0.132215 -0.130865 -0.196665 -0.168149 -0.509565 -0.451992 -0.007118 0.008432 -0.010918 -0.093896 0.291301 0.315317 0.294411 0.278503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl C C C C C C C C C C 0.067961 0.077656 0.046103 0.058939 0.074812 0.078688 0.066847 0.042414 -0.132215 -0.130865 -0.196665 -0.168149 0.097053 0.120921 -0.007118 0.008432 -0.010918 -0.093896 0.00000 -2.41112082e-01 -7.34577614e-01 -7.59878480e-01 1.95518214e+02 -3.53405154e+00 2.00823982e+02 1.71010801e+01 5.81594479e+00 1.27274619e+02 -5.9556 -0.0017 -0.0013 0.0020 6.0509 9.1560 45.6914 61.8332 92.7767 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 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 45.6593 61.8274 92.7764 97.6118 105.6445 142.7441 145.1043 150.9319 153.7177 162.8664 166.3582 180.5467 185.2344 223.5647 242.5049 268.0026 315.9304 327.3927 332.1785 338.4482 351.2796 395.6130 445.1154 481.6238 503.7072 528.6054 541.7233 577.3091 588.7022 620.4383 682.1168 719.4316 764.7319 823.1709 851.2134 885.3628 901.0658 932.3989 942.4016 998.7063 1011.7570 1057.0985 1074.2485 1088.7301 1107.7791 1120.3103 1154.9093 1173.4673 1181.2671 1206.7867 1261.7753 1290.9319 1458.1501 1483.0590 1602.2783 1639.0129 3008.5204 3060.9291 3074.0790 3144.6695 21.1537 19.1176 32.7800 26.8205 20.4094 28.2701 29.0471 30.2685 33.7645 24.1461 31.8088 31.3479 15.2597 13.2588 17.4019 4.4103 17.3971 6.5835 25.0542 6.6294 10.5230 4.4551 5.4865 7.6470 6.4310 7.1610 8.1349 7.8855 7.0019 6.4982 4.9991 7.1671 5.6435 6.8709 5.3778 7.6014 4.7676 6.0351 4.6784 3.7997 2.7714 3.2114 6.5526 3.1551 3.2354 3.7417 4.7308 3.7124 1.6378 2.4496 1.4750 1.6903 1.0888 1.0907 11.7883 9.2563 1.0634 1.0611 1.0987 1.1073 0.0260 0.0431 0.1662 0.1506 0.1342 0.3394 0.3603 0.4063 0.4701 0.3774 0.5187 0.6021 0.3085 0.3904 0.6030 0.1866 1.0231 0.4158 1.6288 0.4474 0.7651 0.4108 0.6405 1.0451 0.9614 1.1789 1.4066 1.5484 1.4297 1.4738 1.3704 2.1856 1.9445 2.7431 2.2958 3.5107 2.2807 3.0913 2.4480 2.2330 1.6715 2.1144 4.4553 2.2034 2.3393 2.7669 3.7178 3.0119 1.3465 2.1019 1.3836 1.6597 1.3640 1.4134 17.8310 14.6504 5.6710 5.8573 6.1171 6.4514 0.1449 0.1790 0.0007 0.4501 0.5524 0.2854 0.1087 0.2308 0.0444 0.0644 0.1276 0.0188 2.6102 0.1951 0.2094 3.0637 0.1518 0.2802 0.5095 2.5358 0.2136 13.4451 5.7363 13.6013 29.8259 5.0507 24.4795 8.3095 32.3215 7.4159 17.3448 40.7772 7.1528 39.5700 7.1389 32.8931 8.4038 22.6247 23.7722 50.0456 4.4613 23.2137 4.9375 22.1664 39.3543 14.8767 1.6198 17.1560 29.4590 21.6442 57.4942 30.8586 18.9242 19.7764 68.3644 61.7990 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