Gaussian 09 GINC-KIMIK2031 CBGUSER 000187497 EM64L-G09RevD.01 12-Oct-2017 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 276.7602 0 1 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10)/rA:13ClClClClClClOCCCCHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s7s9;s11;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21378.inp" -scrdir="/scratch/" chk=000187497.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 000187497 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 35 35 16 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 7 8 8 9 11 11 8 8 9 9 10 10 10 11 9 10 11 12 13 1.7544 1.7447 1.7546 1.7591 1.7605 1.7655 1.4178 1.4531 1.5598 1.5689 1.5368 1.108 1.1067 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 10 1 1 1 2 2 9 3 3 3 4 4 8 5 5 5 6 6 7 7 7 7 9 9 12 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 2 9 10 9 10 10 4 8 11 8 11 11 6 7 8 7 8 8 9 12 13 12 13 13 111.1938 107.581 110.1967 110.868 112.659 111.9158 103.6447 107.3531 113.0438 110.9228 110.8901 110.7202 103.9532 107.256 107.0565 112.8843 108.4622 113.0666 107.8781 105.942 107.3271 104.1001 113.2195 115.0442 110.3913 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 11 11 11 10 10 10 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 3 3 3 4 4 4 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 6 8 9 12 13 3 4 11 3 4 11 3 4 11 5 6 7 5 6 7 5 6 7 7 12 13 7 12 13 7 12 13 -130.9439 113.6166 -9.1836 23.4833 -97.7574 145.1971 23.2439 143.8598 -97.125 -96.9106 23.7052 142.7205 141.9212 -97.4629 21.5523 -132.208 -10.2221 109.7135 -12.0881 109.8979 -130.1665 109.5787 -128.4353 -8.4997 -149.3109 -31.9506 96.2879 91.6099 -151.0298 -22.7913 -27.5214 89.8389 -141.9226 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 81 100 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 13 13 13 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= 4465 NPrTT= 19932 LenC2= 3815 LenP2D= 11380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 3.53D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.01252 0.03267 0.04688 0.05453 0.06175 0.07762 0.08396 0.09532 0.09720 0.10160 0.11022 0.11191 0.11714 0.13373 0.14897 0.16998 0.18877 0.21250 0.22912 0.23682 0.25815 0.26919 0.28161 0.29534 0.30231 0.30627 0.32314 0.32841 0.33161 0.36730 0.40753 0.42076 RFO step: Lambda=-1.41340527D-06. 1 2 3 0.00176195 0.00000328 0.00000000 0.00000957 0.00000923 0.00000923 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 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 3.56665 3.44064 3.49903 3.53233 3.57298 3.51687 2.68021 2.83904 2.96787 3.00096 2.91030 2.08300 2.07535 1.94228 1.89003 1.86048 1.88301 2.02020 2.02188 1.77746 1.87017 2.01193 1.94772 1.93823 1.91875 1.77635 1.83514 1.91595 1.95597 1.91290 1.99707 1.84710 1.83689 1.88345 1.87458 1.93948 1.97423 1.94827 -1.94047 2.33542 0.17362 0.24582 -1.82640 2.35397 0.77900 2.90982 -1.33190 -1.32391 0.80691 2.84837 2.75041 -1.40196 0.63950 -2.75304 -0.66585 1.44215 -0.63213 1.45507 -2.72012 1.57564 -2.62035 -0.51235 -2.70902 -0.67473 1.53274 1.50159 -2.74731 -0.53983 -0.55393 1.48036 -2.59535 -0.00045 0.00004 0.00009 -0.00031 0.00016 -0.00018 0.00005 0.00000 -0.00039 -0.00014 0.00004 0.00004 -0.00004 -0.00004 0.00009 -0.00006 -0.00004 -0.00007 -0.00009 0.00017 0.00000 -0.00007 0.00006 0.00000 0.00005 -0.00003 0.00002 0.00004 -0.00002 0.00010 -0.00006 -0.00007 0.00000 -0.00002 0.00001 -0.00005 0.00006 -0.00001 0.00000 -0.00010 -0.00004 -0.00002 0.00004 0.00006 0.00002 -0.00004 0.00000 -0.00001 -0.00006 -0.00003 0.00002 -0.00003 0.00000 -0.00002 -0.00005 -0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00010 0.00005 0.00005 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00226 0.00029 0.00075 -0.00148 0.00087 -0.00193 -0.00015 -0.00092 -0.00031 0.00037 0.00019 0.00014 -0.00010 0.00030 0.00009 0.00074 -0.00028 -0.00020 -0.00026 -0.00003 -0.00046 -0.00028 -0.00028 0.00057 0.00043 0.00009 -0.00048 0.00034 -0.00037 0.00040 0.00046 -0.00030 0.00014 0.00006 0.00047 -0.00046 0.00034 -0.00048 0.00135 0.00151 0.00091 -0.00121 -0.00078 -0.00051 -0.00079 -0.00116 -0.00037 -0.00133 -0.00170 -0.00091 -0.00085 -0.00122 -0.00043 0.00044 -0.00014 0.00042 0.00016 -0.00042 0.00015 -0.00027 -0.00085 -0.00029 0.00129 0.00121 0.00046 0.00175 0.00168 0.00093 0.00087 0.00080 0.00005 -0.00050 0.00029 0.00062 -0.00039 0.00125 -0.00040 -0.00005 0.00029 -0.00066 -0.00043 0.00023 -0.00002 0.00005 -0.00022 0.00041 -0.00045 -0.00024 0.00004 -0.00018 0.00035 0.00031 -0.00074 -0.00017 0.00041 0.00049 -0.00027 0.00069 -0.00030 -0.00016 0.00032 -0.00021 -0.00035 0.00039 -0.00038 0.00011 -0.00022 0.00005 0.00006 0.00345 0.00261 0.00288 -0.00279 -0.00255 -0.00247 -0.00021 -0.00002 0.00057 -0.00043 -0.00024 0.00035 -0.00049 -0.00030 0.00029 -0.00316 -0.00253 -0.00249 -0.00294 -0.00230 -0.00226 -0.00273 -0.00210 -0.00206 0.00259 0.00224 0.00218 0.00199 0.00165 0.00159 0.00145 0.00111 0.00105 -0.00276 0.00058 0.00136 -0.00187 0.00212 -0.00234 -0.00020 -0.00063 -0.00097 -0.00006 0.00042 0.00012 -0.00005 0.00012 0.00050 0.00030 -0.00052 -0.00017 -0.00044 0.00033 -0.00014 -0.00102 -0.00045 0.00097 0.00091 -0.00016 0.00021 0.00003 -0.00054 0.00071 0.00025 -0.00062 0.00056 -0.00033 0.00057 -0.00069 0.00038 -0.00042 0.00479 0.00412 0.00379 -0.00400 -0.00333 -0.00297 -0.00100 -0.00119 0.00020 -0.00176 -0.00194 -0.00055 -0.00134 -0.00152 -0.00014 -0.00272 -0.00268 -0.00207 -0.00277 -0.00272 -0.00211 -0.00301 -0.00296 -0.00235 0.00387 0.00346 0.00264 0.00375 0.00333 0.00251 0.00233 0.00191 0.00109 3.56389 3.44122 3.50039 3.53046 3.57510 3.51454 2.68002 2.83841 2.96690 3.00089 2.91071 2.08312 2.07530 1.94240 1.89053 1.86078 1.88249 2.02003 2.02144 1.77779 1.87002 2.01091 1.94727 1.93920 1.91967 1.77619 1.83535 1.91598 1.95543 1.91361 1.99732 1.84648 1.83745 1.88312 1.87515 1.93879 1.97462 1.94785 -1.93569 2.33954 0.17741 0.24181 -1.82973 2.35100 0.77800 2.90864 -1.33171 -1.32566 0.80498 2.84782 2.74907 -1.40348 0.63937 -2.75577 -0.66852 1.44008 -0.63490 1.45234 -2.72224 1.57263 -2.62331 -0.51471 -2.70515 -0.67128 1.53538 1.50534 -2.74398 -0.53732 -0.55160 1.48227 -2.59426 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000453 0.000099 0.006344 0.001762 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.791023e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 4 5 6 7 7 8 8 9 11 11 8 8 9 9 10 10 10 11 9 10 11 12 13 1.8874 1.8207 1.8516 1.8692 1.8907 1.861 1.4183 1.5024 1.5705 1.588 1.5401 1.1023 1.0982 -DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 10 1 1 1 2 2 9 3 3 3 4 4 8 5 5 5 6 6 7 7 7 7 9 9 12 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 2 9 10 9 10 10 4 8 11 8 11 11 6 7 8 7 8 8 9 12 13 12 13 13 111.2844 108.2909 106.5979 107.8884 115.7488 115.8454 101.8411 107.1526 115.275 111.5963 111.0522 109.9365 101.7775 105.146 109.7758 112.0687 109.601 114.4235 105.8313 105.2459 107.9136 107.4055 111.1242 113.1151 111.6276 -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 = 0.0002|-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|-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 = 0.0001|-DE/DX = 0.0 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 11 11 11 10 10 10 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 3 3 3 4 4 4 8 8 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 6 8 9 12 13 3 4 11 3 4 11 3 4 11 5 6 7 5 6 7 5 6 7 7 12 13 7 12 13 7 12 -111.1808 133.8096 9.9477 14.0843 -104.645 134.8726 44.6335 166.7205 -76.3125 -75.8542 46.2328 163.1998 157.5869 -80.3261 36.6409 -157.7376 -38.1501 82.6292 -36.2184 83.3691 -155.8515 90.2775 -150.135 -29.3556 -155.2153 -38.6594 87.8196 86.0348 -157.4093 -30.9303 -31.7378 84.8181 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 276.7602 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10)/rA:13ClClClClClClOCCCCHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s7s9;s11;s11;/rC:;;;;;;;;;;;;; 0.000000 2.823338 0.000000 2.927158 3.787336 0.000000 4.193081 2.936440 2.830884 0.000000 4.144402 2.924704 5.329981 3.965913 0.000000 2.900228 3.940424 4.965138 5.180757 2.839024 0.000000 3.593440 3.782796 3.891323 3.366417 2.563928 2.590840 0.000000 1.754409 1.744741 2.766603 2.735698 2.776493 2.783674 2.416096 0.000000 2.720388 2.752090 1.754572 1.759058 3.667153 3.860900 2.387402 1.559810 0.000000 2.738696 2.747552 3.956514 3.495045 1.760469 1.765462 1.417825 1.568920 2.459496 0.000000 3.460663 3.925696 2.714023 2.714542 3.702128 3.566322 1.453071 2.439389 1.536754 2.368811 0.000000 3.440467 4.638242 2.766165 3.662538 4.483131 3.609818 2.073189 2.973359 2.220793 2.917829 1.108010 0.000000 4.536122 4.633653 3.313271 2.752257 4.190954 4.489023 2.029733 3.370081 2.241963 3.197860 1.106730 1.818537 0.000000 0.7137889 0.4861125 0.4274897 -100.72410 -18.83089 -10.09462 -10.07030 -10.06494 -10.00461 -9.22191 -9.22055 -9.21996 -9.21938 -9.20672 -9.20574 -7.04838 -7.04685 -7.04626 -7.04591 -7.03324 -7.03301 -7.03255 -7.03187 -7.03179 -7.03161 -7.03134 -7.03090 -7.03039 -7.03027 -7.01796 -7.01782 -7.01715 -7.01685 -1.04587 -0.92513 -0.88546 -0.84368 -0.81756 -0.79117 -0.77368 -0.71612 -0.69041 -0.58935 -0.56677 -0.50990 -0.50738 -0.47837 -0.46989 -0.45010 -0.44562 -0.42711 -0.39912 -0.37048 -0.34391 -0.33435 -0.32162 -0.31668 -0.31367 -0.31013 -0.30114 -0.29361 -0.29032 -0.28923 -0.26887 -0.25954 -0.25659 -0.08862 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0.10619 0.07126 -0.03699 0.03600 -0.03885 -0.00275 0.06580 0.08597 -0.08763 -0.05436 0.05121 -0.00720 0.00131 -0.04156 -0.03687 -0.01352 -0.00270 0.07033 -0.04181 0.01139 0.00286 0.21250 -0.05659 0.10574 -0.08703 -0.05272 -0.03442 0.10049 -0.13291 0.07947 0.01404 -0.00001 0.04369 -0.01329 -0.01479 -0.02341 -0.01142 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00013 -0.00026 -0.00007 -0.00043 -0.00025 0.00000 -0.00001 -0.00055 -0.00031 -0.00041 -0.00001 0.00001 -0.00009 0.00018 0.00005 0.00010 0.00008 -0.00002 0.00007 -0.00010 0.00000 -0.00002 0.00013 0.00003 0.00001 -0.00002 0.00000 0.00002 0.00003 0.01876 0.00346 0.02316 -0.00604 0.00187 0.00325 -0.00198 0.06243 0.08132 0.06393 -0.02320 -0.05005 0.09160 -0.07191 0.02332 0.07649 -0.03877 0.18510 0.10816 -0.04926 -0.01750 0.01129 0.00874 0.02924 -0.00752 0.00021 -0.06377 -0.02678 -0.04797 0.00638 0.03250 -0.06226 -0.02859 -0.03651 -0.03494 0.00971 0.00345 -0.04238 0.03949 0.08393 0.00180 -0.06986 0.04719 0.03077 -0.07339 0.04264 -0.08570 0.05858 0.00677 0.03630 0.02749 0.02979 -0.06434 -0.03946 0.09111 0.02587 0.01789 -0.00628 0.18524 0.04116 0.08099 -0.02189 0.07073 -0.08708 0.05327 0.01741 0.01655 0.08774 -0.06177 0.06891 -0.03419 0.02190 -0.04120 -0.05834 0.18767 0.07885 0.04977 0.10529 0.14872 0.28306 0.10994 -0.31240 0.20219 0.27003 0.00525 -0.29026 0.51577 0.99445 -0.01868 -0.08690 -0.73540 0.21320 -0.00749 -0.02286 0.00585 -0.01585 -0.00365 0.00089 0.00694 -0.01392 0.00097 0.01496 0.01208 0.00740 -0.01429 0.00067 -0.00468 -0.01731 -0.00400 -0.01888 0.03309 0.02977 0.03034 -0.02472 0.01408 -0.01625 0.02467 -0.00977 0.00519 0.01007 0.00976 0.00592 0.00613 0.00526 0.00320 0.00371 -0.00311 0.00004 -0.00004 0.00008 0.00007 0.00012 -0.00002 -0.00007 0.00080 0.00079 -0.00008 0.00287 0.00115 -0.00102 0.00238 0.00235 0.00366 -0.00034 -0.00011 -0.00001 0.00015 -0.00066 -0.00063 -0.00035 0.00012 0.00004 0.00037 0.00029 -0.00067 0.00001 0.00003 -0.00027 -0.00006 -0.00031 -0.00033 -0.00029 -0.00786 -0.00400 0.00593 0.00887 -0.00644 0.01326 0.00143 -0.00390 0.01503 0.01269 -0.02512 -0.02452 0.03204 -0.03157 0.01411 0.02261 -0.04191 0.10814 0.04699 -0.05251 -0.00802 0.03035 0.01740 0.01548 0.00964 0.00298 -0.09011 -0.03564 -0.04015 0.00190 0.03249 -0.07384 -0.02644 -0.01961 -0.11620 0.03601 0.00800 -0.15228 0.26590 0.37247 0.06512 -0.86136 0.96429 0.90890 -1.16903 0.52553 -1.29225 0.82931 -0.17984 -0.17382 0.40930 -0.76581 -1.00117 0.49466 0.74366 0.21589 0.12507 -0.87468 1.28963 -0.00332 0.88082 -0.17378 0.05620 -0.63532 0.00315 -0.17707 -0.09884 -0.27968 -0.20559 0.43192 -0.16483 -0.08497 0.10824 0.06564 -0.41452 -0.06413 -0.11888 -0.30802 -0.36565 -1.02233 -1.54790 -0.33828 -1.17952 -0.26517 0.34419 0.85658 -1.16868 -2.60193 -0.09222 0.60424 0.62906 0.07197 0.07727 0.08765 0.03079 0.03495 -0.05088 -0.03610 0.05147 0.03200 -0.00406 -0.05712 0.00293 0.04476 0.02438 0.00656 -0.04382 -0.02381 -0.02553 -0.01439 -0.17533 -0.26273 -0.10087 0.03774 0.00102 0.12837 -0.09386 0.03652 -0.08000 0.06717 0.02799 -0.03533 -0.05510 -0.01826 -0.00691 -0.00242 0.02782 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 13 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S 0.74386 1.22397 0.97493 1.01006 1.09490 0.90251 1.80440 1.78148 1.80236 0.22667 0.22905 0.22672 0.95079 0.65456 0.92598 0.90745 0.44420 0.86839 0.74386 1.22398 0.97491 1.01001 1.09493 0.89953 1.80370 1.80392 1.78066 0.22667 0.22655 0.22909 0.94264 0.94636 0.64445 0.90867 0.88510 0.41321 0.74385 1.22399 0.97473 1.01036 1.09237 0.90600 1.79069 1.79530 1.80232 0.22810 0.22755 0.22686 0.77353 0.83318 0.92397 0.64348 0.72525 0.89526 0.74385 1.22399 0.97471 1.01043 1.09297 0.90624 1.79976 1.79205 1.79646 0.22708 0.22791 0.22740 0.89151 0.79119 0.84889 0.84369 0.65780 0.75140 0.74386 1.22398 0.97475 1.01039 1.09586 0.88874 1.79828 1.79523 1.79475 0.22720 0.22767 0.22744 0.87244 0.83140 0.82762 0.81325 0.74662 0.70370 0.74386 1.22398 0.97469 1.01059 1.09428 0.88744 1.79322 1.79551 1.79957 0.22786 0.22744 0.22724 0.80551 0.83651 0.88725 0.70628 0.72076 0.85254 1.13240 0.85925 0.95456 0.86890 1.04052 1.21990 1.16344 0.20525 0.36235 0.28684 1.17447 0.81373 0.70352 0.81260 0.90119 0.81935 0.82356 0.11803 0.19070 0.18093 1.17447 0.81376 0.71192 0.81578 0.83730 0.82122 0.88949 0.14638 0.14016 0.15678 1.17454 0.81383 0.72073 0.79442 0.85773 0.82166 0.81254 0.12854 0.15418 0.14462 1.17443 0.81410 0.75114 0.58017 0.69840 0.98651 0.90408 0.03570 0.19857 0.06080 0.50751 0.23544 0.50581 0.21349 -1.6408 0.0401 -1.1830 2.0232 -108.8399 -104.3055 -101.2275 -2.4355 3.4506 0.6059 -4.0489 0.4854 3.5635 -2.4355 3.4506 0.6059 7.0026 37.9023 -48.3456 -1.9680 11.3342 -14.5358 -3.1948 17.2565 -17.7444 4.3621 -1758.4003 -920.0478 -777.0622 1.7316 -1.6405 -9.9198 -38.0367 7.6119 -44.7027 -436.9853 -425.9992 -288.2766 -2.2436 4.4069 -8.0628 0 0 0 0 0 0 0 0 0 0 0 0 0 276.7602 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10)/rA:13ClClClClClClOCCCCHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s7s9;s11;s11;/rC:;;;;;;;;;;;;; 0.000000 3.005691 0.000000 3.190013 3.753158 0.000000 4.493472 3.312634 2.993981 0.000000 4.517244 3.268622 5.309736 3.351203 0.000000 3.152489 3.852997 5.569177 5.181050 2.979458 0.000000 3.314466 4.036447 4.054993 3.384409 2.720501 2.691852 0.000000 1.887392 1.820707 2.894518 2.840719 2.890156 2.903337 2.400491 0.000000 2.778901 2.875067 1.851605 1.869228 3.510996 4.114971 2.417789 1.570532 0.000000 2.815209 2.890981 4.153361 3.337888 1.890741 1.861050 1.418309 1.588037 2.451936 0.000000 3.182746 4.105633 2.810581 2.798031 3.701721 3.889610 1.502356 2.413656 1.540062 2.411561 0.000000 2.928953 4.636778 2.848657 3.756359 4.594512 4.103712 2.119152 2.869401 2.193259 3.016515 1.102275 0.000000 4.270122 4.906232 3.299815 2.804938 4.099604 4.753382 2.109567 3.360081 2.214919 3.209566 1.098228 1.820293 0.000000 0.6539967 0.4697560 0.3946284 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= 156 156 156 156 156 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 4465 NPrTT= 19932 LenC2= 3768 LenP2D= 11162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.79D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 156 156 156 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2988.20118657852 -2988.14780831214 0.053378266378 -2988.27887336665 -0.131065054513 -2988.30261677239 -0.023743405735 -2988.32122887124 -0.018612098857 -2988.32264653679 -0.001417665542 -2988.32285417146 -0.000207634677 -2988.32286339692 -0.000009225460 -2988.32342653426 -0.000563137335 -2988.32342688353 -0.000000349271 -2988.32342684092 0.000000042608 -2988.32342733931 -0.000000498390 -2988.32342734675 -0.000000007434 -2988.32342734707 -0.000000000324 -2988.32342734707 0.000000000001 -2988.32342734707 -0.000000000005 -2988.32342734707 0.000000000007 -2988.32342735 17 2.981013935780e+03 -9.986793715219e+03 2.570450531716e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430750. IVT= 99252 IEndB= 99252 NGot= 939524096 MDV= 852258639 LenX= 852258639 LenY= 852231954 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.45551490e-01 1.57748155e-02 -4.65438508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 17 17 17 17 17 17 8 6 6 6 6 1 1 -0.001014424 -0.052010889 -0.011070645 -0.003556118 -0.005095463 0.054390477 -0.042040461 -0.027014289 -0.015808092 -0.015727007 0.043841298 0.022899938 0.025075259 0.033139474 0.028444381 0.038337390 -0.028038755 -0.021455699 0.005864259 0.009586321 -0.000482572 0.000532510 0.015218504 -0.013232700 0.021264791 0.004098794 -0.019150289 -0.015189834 0.010469880 -0.012884882 -0.002192036 0.004482400 -0.016799128 -0.005506249 -0.001517809 0.003459821 -0.005848080 -0.007159467 0.001689391 0.054390477 0.021975800 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2988.36858014061 -2988.36860308135 -0.000022940737 -2988.36860223487 0.000000846482 -2988.36860385683 -0.000001621960 -2988.36860387841 -0.000000021579 -2988.36860391350 -0.000000035096 -2988.36860391377 -0.000000000266 -2988.36860391391 -0.000000000146 -2988.36860391389 0.000000000027 -2988.36860391 9 2.979648117243e+03 -9.882623108120e+03 2.519248965900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430750. IVT= 99252 IEndB= 99252 NGot= 939524096 MDV= 852258639 LenX= 852258639 LenY= 852231954 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.746564 -100.745449 -100.743306 -100.740262 -100.727739 -100.720140 -18.849011 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561.900958 561.930499 561.954705 2.979648117243D+03 PT836.300S 2017-10-12T05:37:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl Cl O C C C C H H 0.227724 0.241767 0.183225 0.192667 0.196839 0.185459 -0.093424 -0.538072 -0.507272 -0.422772 -0.203888 0.257048 0.280699 0.00000 -100.72014 -18.84901 -10.11026 -10.08853 -10.08200 -10.01703 -9.22527 -9.22411 -9.22196 -9.21903 -9.20655 -9.19900 -7.05237 -7.05103 -7.04892 -7.04588 -7.03656 -7.03647 -7.03562 -7.03543 -7.03379 -7.03347 -7.03303 -7.03064 -7.03036 -7.02560 -7.01816 -7.01780 -7.01074 -7.01058 -1.04119 -0.88951 -0.84863 -0.81395 -0.79422 -0.77802 -0.76138 -0.72567 -0.69569 -0.58451 -0.56963 -0.50633 -0.50115 -0.46613 -0.46317 -0.43834 -0.43049 -0.41828 -0.39265 -0.36873 -0.33050 -0.32672 -0.32439 -0.31233 -0.30844 -0.30603 -0.30119 -0.29566 -0.29187 -0.28935 -0.28330 -0.27071 -0.26147 -0.12484 -0.10540 -0.08577 -0.07456 -0.05991 -0.01140 0.01892 0.05626 0.08594 0.09297 0.12581 0.14835 0.16154 0.23625 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74656 -100.74545 -100.74331 -100.74026 -100.72774 -100.72014 -18.84901 -10.11026 -10.08853 -10.08200 -10.01703 -9.22527 -9.22411 -9.22196 -9.21903 -9.20655 -9.19900 -7.05237 -7.05103 -7.04892 -7.04588 -7.03656 -7.03647 -7.03562 -7.03543 -7.03379 -7.03347 -7.03303 -7.03064 -7.03036 -7.02560 -7.01816 -7.01780 -7.01074 -7.01058 -1.04119 -0.88951 -0.84863 -0.81395 -0.79422 -0.77802 -0.76138 -0.72567 -0.69569 -0.58451 -0.56963 -0.50633 -0.50115 -0.46613 -0.46317 -0.43834 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 H 1S 2S 13 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 H 1S|2S|13 H 1S|2S 0.74388 1.22395 0.97515 1.01065 1.09793 0.91007 1.80403 1.78401 1.79827 0.22702 0.22934 0.22753 0.94224 0.67939 0.86795 0.94155 0.57816 0.82889 0.74388 1.22395 0.97523 1.01004 1.10156 0.90969 1.80362 1.80294 1.77994 0.22675 0.22680 0.22927 0.94025 0.93188 0.63213 0.93187 0.89752 0.46737 0.74387 1.22396 0.97509 1.01048 1.09774 0.91040 1.78543 1.79790 1.80320 0.22891 0.22758 0.22704 0.70123 0.86318 0.93189 0.59365 0.81855 0.93810 0.74388 1.22396 0.97504 1.01072 1.09731 0.91234 1.80228 1.78739 1.79684 0.22707 0.22881 0.22773 0.92081 0.72526 0.84903 0.90949 0.62924 0.80993 0.74388 1.22396 0.97494 1.01108 1.09661 0.90232 1.80112 1.79078 1.79463 0.22736 0.22866 0.22798 0.90383 0.76676 0.81953 0.90419 0.71474 0.77098 0.74388 1.22395 0.97506 1.01066 1.09944 0.89814 1.78738 1.79656 1.80256 0.22874 0.22774 0.22716 0.72580 0.84526 0.92306 0.63912 0.79372 0.93262 1.13246 0.85920 0.96018 0.88047 1.01636 1.27846 1.10082 0.22180 0.38955 0.25181 1.17475 0.81374 0.71334 0.82306 0.87581 0.77126 0.77377 0.07266 0.14868 0.17661 1.17471 0.81377 0.71532 0.82763 0.79518 0.76963 0.87123 0.12961 0.15202 0.14315 1.17479 0.81389 0.72791 0.78516 0.82109 0.78703 0.76582 0.09896 0.15356 0.14330 1.17447 0.81410 0.75347 0.59424 0.66786 1.00649 0.89772 0.03646 0.22128 0.04945 0.50574 0.22036 0.50738 0.20823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl Cl O C C C C H H 0.129988 0.165321 0.121789 0.122896 0.096643 0.119143 -0.091108 -0.343670 -0.392253 -0.271513 -0.215533 0.273903 0.284394 0.00000 -7.88002381e-01 1.34966055e-03 -6.07175360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0029 0.0034 -1.5433 2.5285 -108.7676 -104.8398 -101.1298 -2.2603 3.8292 -0.1810 -3.8552 0.0726 3.7826 -2.2603 3.8292 -0.1810 -0.3420 23.9058 -54.2891 -3.0668 2.4154 -19.8204 -7.7269 8.4953 -19.5350 3.7688 -1809.7177 -1063.3857 -766.5151 0.4570 -10.6589 -7.5213 -42.9034 5.2316 -67.2173 -477.0800 -442.9466 -302.6355 -13.8022 1.6814 -6.2431 0 -2988.3686039 9.33E-9 1.656E-4 -2.8662622,0.0539828,2.8122794,-1.6805112,2.846903,-0.1345862 C01 [X(C4H2Cl6O1)] -0.7880024 0.0013497 -0.6071754 @ -0.000022912 0.000427108 0.000187551 0.000038725 0.000096148 0.000061563 -0.000039941 -0.000100988 0.000052394 0.000038404 -0.000257237 -0.000147809 0.000049296 0.000119193 0.000073849 -0.000167591 0.000045393 0.000084239 -0.000072962 0.000013370 -0.000032532 -0.000223017 -0.000154081 -0.000471723 0.000247465 0.000154058 0.000330353 0.000138513 -0.000333502 -0.000120068 0.000016452 0.000129662 0.000028868 -0.000032176 -0.000074579 0.000004233 0.000029743 -0.000064544 -0.000050919 276.7602 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10)/rA:13ClClClClClClOCCCCHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s7s9;s11;s11;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000187497 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C4H2Cl6O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.7602 0 1 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10)/rA:13ClClClClClClOCCCCHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s7s9;s11;s11;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21926.inp" -scrdir="/scratch/" chk=000187497-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 000187497 1 2 3 4 5 6 7 8 9 10 11 12 13 35 35 35 35 35 35 16 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 3 3 3 3 3 3 0 0 0 0 0 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 (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| 0.000498 0.000172 0.012448 0.004788 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.878728e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.3574107536 162 344 162 68 68 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 276.7602 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10)/rA:13ClClClClClClOCCCCHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s7s9;s11;s11;/rC:;;;;;;;;;;;;; 0.000000 3.005691 0.000000 3.190013 3.753158 0.000000 4.493472 3.312634 2.993981 0.000000 4.517244 3.268622 5.309737 3.351204 0.000000 3.152488 3.852997 5.569177 5.181050 2.979458 0.000000 3.314466 4.036447 4.054994 3.384410 2.720500 2.691852 0.000000 1.887392 1.820707 2.894519 2.840720 2.890155 2.903336 2.400491 0.000000 2.778900 2.875066 1.851605 1.869228 3.510995 4.114970 2.417789 1.570531 0.000000 2.815209 2.890982 4.153362 3.337889 1.890741 1.861049 1.418309 1.588037 2.451936 0.000000 3.182746 4.105633 2.810582 2.798031 3.701721 3.889610 1.502356 2.413656 1.540063 2.411561 0.000000 2.928953 4.636778 2.848657 3.756359 4.594512 4.103712 2.119152 2.869401 2.193258 3.016515 1.102275 0.000000 4.270122 4.906232 3.299816 2.804938 4.099604 4.753381 2.109567 3.360081 2.214920 3.209566 1.098228 1.820293 0.000000 C4H2Cl6O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 276.7602 AuxInfo=1/0/N:11,9,8,10,3,4,1,2,5,6,7/E:(5,6)(7,8)(9,10)/rA:13ClClClClClClOCCCCHH/rB:;;;;;;s1s2;s3s4s8;s5s6s7s8;s7s9;s11;s11;/rC:;;;;;;;;;;;;; 0.6539967 0.4697560 0.3946284 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= 4465 NPrTT= 19932 LenC2= 3768 LenP2D= 11162. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 4.79D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 156 156 157 157 157 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -2988.23963210734 -2988.15518845104 0.084443656295 -2988.31048992911 -0.155301478063 -2988.34453147132 -0.034041542217 -2988.36505320594 -0.020521734612 -2988.36776407558 -0.002710869649 -2988.36824044034 -0.000476364753 -2988.36825760264 -0.000017162308 -2988.36826211694 -0.000004514292 -2988.36862014662 -0.000358029687 -2988.36862053938 -0.000000392753 -2988.36862039595 0.000000143425 -2988.36862065133 -0.000000255384 -2988.36862065570 -0.000000004367 -2988.36862065626 -0.000000000555 -2988.36862065628 -0.000000000025 -2988.36862065627 0.000000000011 -2988.36862066 17 2.979648137867e+03 -9.882622936525e+03 2.519248767248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431006. IVT= 99508 IEndB= 99508 NGot= 939524096 MDV= 852258383 LenX= 852258383 LenY= 852231698 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= 13203 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89335852. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 1.52D-14 2.38D-09 XBig12= 2.11D+02 4.96D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 1.52D-14 2.38D-09 XBig12= 3.49D+01 1.18D+00. 39 vectors produced by pass 2 Test12= 1.52D-14 2.38D-09 XBig12= 6.83D-01 1.17D-01. 39 vectors produced by pass 3 Test12= 1.52D-14 2.38D-09 XBig12= 1.57D-03 4.35D-03. 39 vectors produced by pass 4 Test12= 1.52D-14 2.38D-09 XBig12= 3.13D-06 1.57D-04. 14 vectors produced by pass 5 Test12= 1.52D-14 2.38D-09 XBig12= 6.25D-10 2.30D-06. 3 vectors produced by pass 6 Test12= 1.52D-14 2.38D-09 XBig12= 1.74D-13 7.84D-08. 1 vectors produced by pass 7 Test12= 1.52D-14 2.38D-09 XBig12= 1.42D-16 2.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 213 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.886 1.591 115.657 4.064 9.884 81.589 164.076 5.800 244.871 7.413 34.627 145.257 (Enter /mnt/data/applications/G09/g09/l716.exe) PT442.100S 2017-10-12T05:39:19.000+02:00 -100.74656 -100.74545 -100.74329 -100.74025 -100.72775 -100.72016 -18.84901 -10.11027 -10.08853 -10.08200 -10.01703 -9.22527 -9.22411 -9.22195 -9.21902 -9.20656 -9.19902 -7.05237 -7.05102 -7.04891 -7.04587 -7.03655 -7.03647 -7.03562 -7.03543 -7.03378 -7.03349 -7.03302 -7.03063 -7.03035 -7.02562 -7.01817 -7.01780 -7.01076 -7.01059 -1.04120 -0.88951 -0.84863 -0.81396 -0.79422 -0.77802 -0.76139 -0.72567 -0.69570 -0.58451 -0.56963 -0.50633 -0.50116 -0.46613 -0.46317 -0.43835 -0.43049 -0.41828 -0.39265 -0.36873 -0.33050 -0.32672 -0.32438 -0.31233 -0.30844 -0.30604 -0.30119 -0.29566 -0.29187 -0.28935 -0.28330 -0.27072 -0.26148 -0.12484 -0.10540 -0.08577 -0.07456 -0.05991 -0.01140 0.01892 0.05627 0.08594 0.09299 0.12581 0.14835 0.16154 0.23633 0.23913 0.26934 0.29416 0.30624 0.33001 0.34421 0.35160 0.35537 0.39092 0.39620 0.40134 0.47430 0.54412 0.56051 0.57177 0.58443 0.60177 0.60648 0.61358 0.63037 0.63360 0.65501 0.66264 0.67116 0.70047 0.71125 0.73795 0.76184 0.77586 0.78718 0.80115 0.82362 0.84662 0.89939 0.91132 0.94149 0.95591 0.98312 0.99271 1.02634 1.09158 1.09768 1.11555 1.19917 1.65696 5.79971 5.80718 5.82705 5.82907 5.83291 5.84920 5.85933 5.86361 5.86886 5.87622 5.88317 5.89429 5.90531 5.90693 5.90827 5.93684 5.93958 5.96481 8.46793 8.62881 8.66786 8.76527 8.78393 8.81362 22.30405 22.43430 22.48036 22.53471 41.46108 217.32757 217.50773 217.54861 217.65495 217.68088 217.70907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl Cl O C C C C H H 0.129935 0.165280 0.121793 0.122892 0.096578 0.119103 -0.091226 -0.343812 -0.392197 -0.271166 -0.215472 0.273905 0.284388 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl Cl Cl Cl Cl O C C C C 0.129935 0.165280 0.121793 0.122892 0.096578 0.119103 -0.091226 -0.343812 -0.392197 -0.271166 0.342821 0.00000 -7.97782173e-01 -2.10554456e-01 -5.55695200e-01 1.02885688e+02 1.59118421e+00 1.15657121e+02 4.06368753e+00 9.88436242e+00 8.15894750e+01 0.0020 0.0026 0.0037 7.7190 9.7323 13.6701 57.4469 89.0962 145.2592 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 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 57.3695 89.0782 145.2565 148.0191 174.0845 199.8047 216.1293 222.3665 248.7009 269.0456 309.1307 316.0594 332.5640 353.6454 421.1176 448.1548 518.3376 643.6158 682.0467 719.3485 798.8734 848.0760 878.2756 968.6555 986.9946 999.1476 1042.6551 1096.6766 1166.9494 1321.6569 1456.4504 3056.3676 3149.1948 15.3501 19.9705 26.4672 25.8000 14.4573 27.6757 26.8734 28.1977 18.0146 8.7534 8.4079 21.5986 7.7235 13.9018 9.0849 14.4665 8.8712 5.6451 10.4476 9.8735 8.1127 11.7701 7.7303 8.7815 5.5042 5.0216 2.8342 5.7297 1.1200 1.2746 1.0794 1.0602 1.1083 0.0298 0.0934 0.3290 0.3330 0.2581 0.6510 0.7396 0.8215 0.6565 0.3733 0.4734 1.2712 0.5033 1.0244 0.9492 1.7119 1.4043 1.3778 2.8635 3.0102 3.0505 4.9877 3.5132 4.8546 3.1592 2.9536 1.8153 4.0601 0.8986 1.3118 1.3490 5.8351 6.4762 0.6274 0.4009 0.6110 0.0957 0.7910 0.3368 0.3783 0.2715 1.4495 2.5283 0.6605 1.0658 3.0563 2.0865 11.2259 5.9087 33.5290 83.1038 127.0874 54.8782 17.4568 66.1478 18.5513 276.8887 23.6824 24.5265 17.0420 14.6652 4.0529 3.5931 17.4455 8.1390 0.5496 17 17 17 17 17 17 8 6 6 6 6 1 1 -0.07 -0.01 -0.15 0.12 -0.11 -0.01 0.00 0.07 -0.04 -0.02 0.03 0.20 -0.16 0.10 -0.29 0.07 0.05 0.32 0.09 -0.41 -0.06 0.01 -0.02 -0.02 0.02 0.07 0.03 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