Gaussian 09 GINC-KIMIK2194 CBGUSER 000008881 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 106.9381 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11ClClCCCHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-76357.inp" -scrdir="/scratch/" chk=000008881.chk nprocshared=24 mem=100GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008881 1 2 3 4 5 6 7 8 9 10 11 35 35 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 3 4 4 5 5 4 5 4 5 6 7 8 9 10 11 1.7784 1.7785 1.5271 1.527 1.0974 1.0974 1.0945 1.0934 1.0934 1.0945 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 4 4 4 5 5 6 1 1 1 3 3 8 2 2 2 3 3 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 115.5928 108.374 108.9662 109.0101 108.3512 106.1409 112.0972 107.1583 107.9292 109.8109 111.9334 107.6986 112.1024 107.9422 107.1239 111.9863 109.7841 107.6847 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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 11 61.1092 -179.8988 -60.3342 -176.2301 -57.2382 62.3265 -61.149 57.8429 177.4076 61.5077 -59.9947 -179.558 -60.815 177.6826 58.1192 -175.9071 62.5905 -56.9728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 56 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1275 NPrTT= 5792 LenC2= 1215 LenP2D= 4211. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 6.90D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00412 0.03441 0.04126 0.04935 0.05470 0.05680 0.05685 0.08611 0.12496 0.14668 0.16000 0.16000 0.16008 0.21481 0.22295 0.22527 0.23534 0.27893 0.29699 0.30565 0.33971 0.34037 0.34299 0.34385 0.34422 0.34885 RFO step: Lambda=-3.97191725D-06. 1 2 3 0.00287725 0.00000758 0.00000000 0.00000869 0.00000680 0.00000680 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 3.58536 3.58541 2.88939 2.88958 2.09497 2.09491 2.07812 2.07946 2.07950 2.07808 1.99677 1.88390 1.91176 1.91191 1.88377 1.87201 1.92980 1.83559 1.83969 1.95639 1.95519 1.93990 1.92980 1.83971 1.83542 1.95536 1.95638 1.93986 1.12973 -3.11140 -0.91669 -3.02046 -0.97840 1.21631 -0.98763 1.05443 -3.03405 1.12983 -0.91673 -3.11152 -0.98782 -3.03438 1.05402 -3.02066 1.21597 -0.97881 -0.00009 -0.00010 0.00003 -0.00002 -0.00025 -0.00022 -0.00015 -0.00029 -0.00031 -0.00014 0.00030 0.00012 -0.00022 -0.00023 0.00012 -0.00011 -0.00007 -0.00022 -0.00013 0.00029 0.00033 -0.00025 -0.00009 -0.00013 -0.00020 0.00031 0.00029 -0.00025 0.00010 -0.00004 0.00010 0.00009 -0.00005 0.00009 -0.00010 -0.00024 -0.00009 0.00008 0.00010 -0.00005 -0.00011 -0.00009 -0.00023 0.00008 0.00010 -0.00004 0.00195 0.00194 -0.00085 -0.00084 -0.00031 -0.00032 -0.00052 -0.00039 -0.00039 -0.00052 -0.00079 0.00077 -0.00017 -0.00010 0.00070 -0.00042 -0.00068 -0.00109 -0.00089 0.00077 0.00068 0.00100 -0.00064 -0.00086 -0.00114 0.00071 0.00074 0.00099 0.00063 -0.00069 0.00176 0.00055 -0.00077 0.00168 0.00039 -0.00092 0.00152 0.00090 0.00195 -0.00048 0.00052 0.00157 -0.00086 0.00068 0.00173 -0.00070 -0.00058 -0.00059 0.00077 0.00059 -0.00044 -0.00034 -0.00004 -0.00056 -0.00061 0.00000 0.00280 0.00111 -0.00106 -0.00140 0.00132 -0.00319 -0.00028 -0.00181 -0.00048 0.00140 0.00206 -0.00125 -0.00039 -0.00057 -0.00156 0.00187 0.00148 -0.00119 -0.00272 -0.00428 -0.00323 -0.00182 -0.00339 -0.00233 -0.00557 -0.00713 -0.00608 -0.00358 -0.00380 -0.00485 -0.00592 -0.00613 -0.00718 -0.00210 -0.00232 -0.00337 0.00136 0.00135 -0.00008 -0.00025 -0.00075 -0.00065 -0.00056 -0.00095 -0.00100 -0.00052 0.00201 0.00188 -0.00123 -0.00150 0.00201 -0.00360 -0.00096 -0.00290 -0.00138 0.00216 0.00273 -0.00028 -0.00103 -0.00143 -0.00270 0.00256 0.00221 -0.00023 -0.00209 -0.00498 -0.00147 -0.00127 -0.00416 -0.00065 -0.00517 -0.00806 -0.00455 -0.00268 -0.00185 -0.00534 -0.00539 -0.00456 -0.00805 -0.00142 -0.00059 -0.00407 3.58673 3.58676 2.88931 2.88932 2.09422 2.09425 2.07756 2.07851 2.07851 2.07756 1.99878 1.88578 1.91053 1.91042 1.88578 1.86841 1.92884 1.83269 1.83831 1.95855 1.95792 1.93962 1.92877 1.83829 1.83272 1.95792 1.95859 1.93963 1.12764 -3.11638 -0.91815 -3.02173 -0.98256 1.21566 -0.99281 1.04636 -3.03860 1.12714 -0.91858 -3.11685 -0.99322 -3.03894 1.04597 -3.02208 1.21538 -0.98289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000328 0.000177 0.006253 0.002877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.608617e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 3 3 4 4 5 5 4 5 4 5 6 7 8 9 10 11 1.8973 1.8973 1.529 1.5291 1.1086 1.1086 1.0997 1.1004 1.1004 1.0997 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 4 4 4 5 5 6 1 1 1 3 3 8 2 2 2 3 3 10 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 6 7 6 7 7 3 8 9 8 9 9 3 10 11 10 11 11 114.4067 107.9394 109.5358 109.5446 107.9319 107.2585 110.5694 105.1718 105.4063 112.093 112.0242 111.1479 110.5696 105.4079 105.162 112.0338 112.0925 111.1456 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 1 8 9 1 8 9 1 8 9 2 10 11 2 10 11 2 10 64.7287 -178.2699 -52.5222 -173.0596 -56.0582 69.6894 -56.5872 60.4142 -173.8382 64.7343 -52.525 -178.2768 -56.598 -173.8572 60.391 -173.0709 69.6699 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11ClClCCCHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 4.075953 0.000000 2.745523 2.745578 0.000000 1.778360 3.256147 1.527121 0.000000 3.251760 1.778485 1.526952 2.584234 0.000000 3.699502 2.940276 1.097418 2.143122 2.151181 0.000000 2.942510 3.699158 1.097377 2.150734 2.142647 1.754464 0.000000 2.347087 4.228954 2.159369 1.094465 3.512040 2.453513 2.466475 0.000000 2.356965 2.891206 2.185189 1.093408 2.877039 2.517399 3.076198 1.766638 0.000000 2.884087 2.357251 2.185688 2.875302 1.093401 3.077030 2.519359 3.863936 3.254905 0.000000 4.223646 2.346752 2.158911 3.511869 1.094508 2.468398 2.450898 4.309188 3.866128 1.766512 0.000000 5.9289348 1.4572963 1.3482194 -9.17242 -9.17234 -6.99779 -6.99771 -6.98439 -6.98431 -6.98402 -6.98394 -0.81296 -0.78797 -0.69481 -0.61270 -0.53838 -0.44549 -0.44380 -0.40146 -0.38474 -0.36050 -0.34696 -0.32752 -0.26216 -0.25591 -0.25385 -0.25128 0.00911 0.01095 0.09869 0.10594 0.10609 0.15440 0.15464 0.16159 0.18140 0.19790 0.25847 0.26403 0.28056 0.28336 0.30619 0.33562 0.34134 0.39508 0.43447 0.58441 0.60707 0.68746 0.69093 0.71227 0.73587 0.75377 0.83924 0.87003 0.92762 0.95174 1.07655 1.09140 1.09624 1.14368 1.17815 1.25764 5.89568 5.89784 5.90618 5.90771 5.92293 5.92707 8.66273 8.67058 22.44839 22.56453 22.62027 217.54611 217.54724 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 O|O|O|O|O|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 -100.69175 -100.69167 -9.95175 -9.95170 -9.92287 -9.17242 -9.17234 -6.99779 -6.99771 -6.98439 -6.98431 -6.98402 -6.98394 -0.81296 -0.78797 -0.69481 -0.61270 -0.53838 -0.44549 -0.44380 -0.40146 -0.38474 -0.36050 -0.34696 -0.32752 -0.26216 -0.25591 -0.25385 -0.25128 0.00911 0.01095 0.09869 0.10594 0.10609 0.15440 0.15464 0.16159 0.18140 0.19790 0.25847 0.26403 0.28056 0.28336 0.30619 0.33562 0.34134 0.39508 0.43447 0.58441 0.60707 0.68746 0.69093 0.71227 0.73587 0.75377 0.83924 0.87003 0.92762 0.95174 1.07655 1.09140 1.09624 1.14368 1.17815 1.25764 5.89568 5.89784 5.90618 5.90771 5.92293 5.92707 8.66273 8.67058 22.44839 22.56453 22.62027 217.54611 217.54724 0.39718 -0.00001 0.00000 0.00000 0.00000 -0.11684 -0.00050 0.00141 0.00000 -0.00004 0.00000 0.00001 0.00000 0.01748 -0.02143 -0.01646 -0.01323 0.00921 0.00120 -0.00442 -0.00574 -0.00473 -0.00011 -0.00273 -0.00187 0.00022 0.00011 0.00011 -0.00021 -0.00788 0.00749 0.00023 0.00416 -0.00352 0.00120 -0.00091 -0.00133 -0.00413 0.00097 -0.00069 -0.00070 0.00158 0.00078 0.00357 -0.00072 0.00341 0.00388 -0.00541 0.01613 -0.01187 -0.00014 -0.00481 -0.00617 0.00040 0.00276 0.00532 -0.01893 0.00435 0.00247 0.00149 0.00084 -0.00250 -0.01360 -0.00231 0.00165 -0.00021 -0.00081 -0.00207 -0.00252 0.00075 0.00248 -0.07762 0.07910 -0.00046 -0.00024 -0.00015 0.98167 -1.15453 0.67118 -0.00001 0.00001 0.00000 0.00001 -0.32925 -0.00141 0.00401 0.00001 -0.00010 0.00000 0.00004 0.00000 0.05248 -0.06436 -0.04953 -0.03990 0.02783 0.00363 -0.01337 -0.01742 -0.01441 -0.00032 -0.00830 -0.00568 0.00063 0.00034 0.00030 -0.00061 -0.02419 0.02298 0.00058 0.01227 -0.01071 0.00353 -0.00258 -0.00417 -0.01258 0.00265 -0.00208 -0.00185 0.00489 0.00234 0.01049 -0.00198 0.00970 0.01153 -0.01600 0.04677 -0.03451 -0.00041 -0.01368 -0.01761 0.00107 0.00773 0.01494 -0.05414 0.01241 0.00737 0.00418 0.00235 -0.00700 -0.03933 -0.00615 0.00504 -0.00081 -0.00308 -0.00784 -0.00957 0.00285 0.00954 -0.31932 0.32539 -0.00154 -0.00079 -0.00055 -1.19040 1.40001 0.01160 0.00000 -0.00009 -0.00002 -0.00009 0.53691 0.00229 -0.00686 -0.00002 0.00017 0.00002 -0.00007 -0.00002 -0.11659 0.14327 0.11121 0.09038 -0.06343 -0.00832 0.03064 0.04060 0.03396 0.00062 0.01941 0.01340 -0.00109 -0.00074 -0.00037 0.00123 0.05915 -0.05601 -0.00029 -0.02515 0.02513 -0.00721 0.00435 0.01090 0.02991 -0.00342 0.00479 0.00160 -0.01245 -0.00537 -0.02141 0.00255 -0.01649 -0.02464 0.03350 -0.08878 0.06629 0.00081 0.02320 0.03061 -0.00114 -0.01204 -0.02328 0.09501 -0.02154 -0.01603 -0.00643 -0.00358 0.01071 0.07323 0.00614 -0.01205 0.00385 0.01432 0.03602 0.04417 -0.01322 -0.04508 1.83522 -1.87073 0.01173 0.00585 0.00456 0.88984 -1.04656 -0.00297 0.00000 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0.09088 -0.08649 -0.14303 0.00793 0.11648 -0.01416 -0.15209 -0.02552 -0.63297 -0.53247 -0.22047 1.53308 -0.55413 0.75172 -1.45589 0.01342 -0.43090 0.66299 0.33410 0.38943 0.90525 1.16146 0.51754 0.78081 0.11752 0.14683 0.45111 -0.11050 0.21816 0.25638 0.30854 -1.18298 -0.57454 -0.13239 -1.25815 -1.35750 -1.93247 0.86421 -0.89678 0.01210 -0.45847 0.17915 0.11672 -0.04064 0.06255 -0.00886 0.07296 0.01532 -0.06595 -0.11180 0.13993 0.05799 0.00324 -0.01210 -0.00001 -0.00001 -0.00015 -0.00040 -0.00020 -0.00022 -0.00038 -0.00007 0.00005 0.00004 -0.00003 0.00006 0.00011 0.04066 0.03706 0.03312 -0.10414 -0.09191 0.15283 -0.04095 0.07837 -0.00117 -0.15692 -0.08439 0.00554 -0.03065 0.08178 0.05666 -0.08351 -0.00433 -0.00213 -0.01210 -0.07204 0.01419 0.05770 -0.05414 -0.06575 0.08158 0.03889 0.04774 -0.04970 0.04405 -0.00653 -0.11761 -0.03729 -0.10702 0.05462 0.01465 0.12815 -0.02696 0.00104 -0.18207 -0.21880 -0.14124 -0.05972 0.08122 0.06387 0.17016 0.33108 -0.82406 -0.39973 0.36280 0.41199 -0.89976 0.32656 0.00380 0.01129 -0.00316 0.00452 -0.00371 -0.01680 0.00886 0.03410 0.02260 -0.00749 -0.00391 0.00243 0.00639 0.00006 0.00001 0.00096 0.00428 0.00030 0.00183 0.00021 0.00046 -0.00045 -0.00101 0.00022 -0.00018 -0.00172 -0.02316 -0.01013 -0.00038 -0.02340 -0.01952 0.07411 -0.00956 0.04352 -0.03908 -0.09845 -0.06665 0.01315 -0.05482 0.11547 0.04903 -0.13099 -0.07354 -0.06942 -0.46125 -1.02235 -0.39649 1.18826 -0.30533 -1.07093 0.88506 0.64988 0.23384 -0.01378 0.45487 0.07421 -0.47510 -0.76631 -1.97077 0.18465 0.24712 0.20288 -0.05524 -0.23297 0.12096 -0.10409 -0.39486 -0.26468 -1.28985 -0.73338 -0.52246 -1.23589 1.51653 1.26579 -1.02761 -0.79174 1.37175 0.27075 -0.08315 -0.07105 0.01560 0.02893 0.07105 0.16916 0.07427 -0.11063 -0.14985 0.08181 0.09115 0.01362 -0.02143 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74381 1.22408 0.97348 1.01250 1.07968 0.92165 1.79746 1.79651 1.79487 0.22787 0.22792 0.22794 0.85485 0.84323 0.82367 0.86041 0.82503 0.78384 0.74381 1.22408 0.97348 1.01250 1.07967 0.92166 1.79740 1.79664 1.79480 0.22788 0.22791 0.22794 0.85408 0.84491 0.82272 0.85921 0.82805 0.78217 1.17427 0.81429 0.72833 0.56919 0.87389 0.88771 0.91373 0.05114 0.12681 0.19245 1.17432 0.81419 0.73098 0.75408 0.89041 0.89085 0.87003 0.16521 0.18403 0.12796 1.17432 0.81419 0.73098 0.75418 0.88995 0.89222 0.86910 0.16504 0.18505 0.12721 0.51262 0.25428 0.51268 0.25444 0.51497 0.21212 0.51125 0.20781 0.51120 0.20774 0.51496 0.21214 0.0059 2.5295 -0.0069 2.5295 -50.5213 -44.4391 -42.3367 0.0138 3.0929 0.0095 -4.7556 1.3266 3.4290 0.0138 3.0929 0.0095 0.0760 28.7054 -0.0583 0.0309 15.6185 -0.0269 -0.0021 8.3853 -0.0351 2.0195 -785.8106 -207.6146 -131.5481 0.1705 26.5392 0.0796 0.0708 23.5489 -0.0105 -158.3504 -142.7120 -52.6986 0.0165 5.0517 0.0389 0 0 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11ClClCCCHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 4.307913 0.000000 2.824181 2.824285 0.000000 1.897292 3.313245 1.528998 0.000000 3.313126 1.897318 1.529098 2.570629 0.000000 3.797899 2.964958 1.108610 2.147334 2.168262 0.000000 2.964603 3.797915 1.108576 2.168037 2.147299 1.785271 0.000000 2.429226 4.271220 2.193618 1.099691 3.527222 2.483449 2.535737 0.000000 2.433083 2.856113 2.193308 1.100403 2.806031 2.572683 3.098112 1.814763 0.000000 2.856178 2.433145 2.193534 2.806241 1.100426 3.098412 2.572658 3.836627 3.056257 0.000000 4.271141 2.429096 2.193688 3.527186 1.099675 2.535816 2.483540 4.369736 3.836363 1.814744 0.000000 5.8662645 1.3297284 1.2500526 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1275 NPrTT= 5792 LenC2= 1209 LenP2D= 4157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 7.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1037.61603989106 -1037.63752386422 -0.021483973156 -1037.69163879071 -0.054114926491 -1037.69849226136 -0.006853470651 -1037.69935735636 -0.000865094996 -1037.69938187714 -0.000024520784 -1037.69949492631 -0.000113049173 -1037.69949500821 -0.000000081896 -1037.69949500883 -0.000000000619 -1037.69949501903 -0.000000010204 -1037.69949501938 -0.000000000343 -1037.69949501940 -0.000000000024 -1037.69949501940 0.000000000002 -1037.69949502 13 1.034857516156e+03 -3.012274298165e+03 6.636517269320e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5685601. IVT= 39164 IEndB= 39164 NGot= 13421772800 MDV= 13416985816 LenX= 13416985816 LenY= 13416979291 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30995321e-03 9.95178094e-01 -2.72097633e-03 1 2 3 4 5 6 7 8 9 10 11 17 17 6 6 6 1 1 1 1 1 1 0.021439896 -0.024275166 -0.025803801 -0.021453074 -0.024079433 0.025935202 0.000145337 -0.001596927 -0.000032579 -0.016588058 0.021905250 0.023461257 0.016386337 0.021815353 -0.023531308 -0.002927352 0.003086070 0.005743481 0.002919231 0.003110648 -0.005808117 0.002980252 0.003699523 0.001734970 -0.004234086 -0.003674225 0.001962382 0.004290882 -0.003670551 -0.001883262 -0.002959365 0.003679459 -0.001778225 0.025935202 0.013771278 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.70841622419 -1037.70863491815 -0.000218693958 -1037.70863329882 0.000001619331 -1037.70864063228 -0.000007333461 -1037.70864072961 -0.000000097332 -1037.70858784984 0.000052879771 -1037.70858791463 -0.000000064795 -1037.70858791433 0.000000000303 -1037.70858791806 -0.000000003726 -1037.70858791825 -0.000000000191 -1037.70858791827 -0.000000000020 -1037.70858791827 0.000000000001 -1037.70858792 12 1.034470178057e+03 -2.995387444995e+03 6.554981184877e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5685601. IVT= 39164 IEndB= 39164 NGot= 13421772800 MDV= 13416985816 LenX= 13416985816 LenY= 13416979291 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= 3081 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 O O O O O 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 -100.689387 -100.689383 -9.963653 -9.963637 -9.932903 -9.168080 -9.168074 -6.993682 -6.993676 -6.980407 -6.980402 -6.980028 -6.980023 -0.791612 -0.760818 -0.696545 -0.619089 -0.542499 -0.446309 -0.440949 -0.398189 -0.371581 -0.359668 -0.342270 -0.324388 -0.261704 -0.258215 -0.254391 -0.251632 -0.035123 -0.029249 0.092867 0.095015 0.101029 0.138152 0.156553 0.159357 0.177269 0.191386 0.253566 0.264082 0.280279 0.282782 0.300892 0.335350 0.355822 0.394009 0.426492 0.576470 0.605517 0.683663 0.690429 0.706813 0.732358 0.744742 0.827996 0.869316 0.915077 0.942945 1.079833 1.084836 1.095888 1.132714 1.168185 1.227235 5.894508 5.898707 5.908650 5.909824 5.921726 5.935967 8.640373 8.643813 22.432116 22.550458 22.607843 217.506154 217.519315 137.017162 137.017163 15.957806 15.959226 15.957684 21.398258 21.398246 20.479919 20.479923 20.497103 20.497103 20.497684 20.497691 1.988414 2.673400 2.421352 1.912052 1.590953 0.991761 1.082094 1.441178 1.533709 1.318846 1.691065 1.658642 2.318437 2.293409 2.359176 2.305632 2.377234 2.429743 1.129609 1.077610 1.270202 1.048531 1.178036 1.202242 1.381675 1.395229 1.344778 1.216753 1.604058 1.347307 1.366962 1.443202 1.177611 2.801451 2.391934 3.199606 3.273771 3.285643 2.991963 3.195442 3.279388 3.209260 2.849318 3.537805 3.105721 3.194258 2.759826 2.702044 2.590752 3.175105 2.587133 2.659097 16.521916 16.523635 16.542266 16.554100 16.530666 16.549505 34.736218 34.765579 57.411350 57.395828 57.375680 561.681890 561.696841 1.034470178057D+03 PT287.200S 2017-04-17T05:40:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl C C C H H H H H H -0.018803 -0.018887 -0.331821 -0.602067 -0.602234 0.233105 0.232883 0.272916 0.280944 0.281063 0.272901 0.00000 -9.16808 -9.16807 -6.99368 -6.99368 -6.98041 -6.98040 -6.98003 -6.98002 -0.79161 -0.76082 -0.69655 -0.61909 -0.54250 -0.44631 -0.44095 -0.39819 -0.37158 -0.35967 -0.34227 -0.32439 -0.26170 -0.25821 -0.25439 -0.25163 -0.03512 -0.02925 0.09287 0.09501 0.10103 0.13815 0.15655 0.15936 0.17727 0.19139 0.25357 0.26408 0.28028 0.28278 0.30089 0.33535 0.35582 0.39401 0.42649 0.57647 0.60552 0.68366 0.69043 0.70681 0.73236 0.74474 0.82800 0.86932 0.91508 0.94295 1.07983 1.08484 1.09589 1.13271 1.16819 1.22724 5.89451 5.89871 5.90865 5.90982 5.92173 5.93597 8.64037 8.64381 22.43212 22.55046 22.60784 217.50615 217.51931 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 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-0.31616 -1.33031 0.49276 0.87085 0.10991 0.15918 0.47871 0.01112 0.33070 0.34799 0.35284 -1.04648 -0.41353 -0.09663 1.31068 -0.96882 -0.78284 -1.91522 1.43900 0.30722 -0.28944 0.19935 0.09873 -0.02232 0.07969 -0.00664 -0.09453 -0.08025 -0.06560 -0.11166 -0.13038 0.05621 -0.01435 -0.01426 0.00000 -0.00001 -0.00021 -0.00037 -0.00022 -0.00003 -0.00040 -0.00007 0.00007 0.00000 -0.00002 0.00003 0.00009 0.04415 0.03831 -0.02815 0.10445 -0.09150 0.16172 -0.04097 0.07015 -0.00708 -0.17066 -0.08031 0.01833 -0.02388 0.07443 0.02256 -0.06768 -0.00447 0.00661 -0.01259 -0.01226 -0.08425 0.00064 0.07828 -0.05284 0.09395 -0.02496 0.04629 -0.05263 0.00796 0.04691 0.12793 -0.01536 0.12784 0.05149 0.00183 0.13549 -0.02247 0.00035 -0.21403 -0.18551 -0.07742 -0.05717 0.06708 0.08582 0.12301 -0.32980 -0.94249 0.00350 -0.45887 -0.14606 0.93413 0.27389 0.00507 0.01007 0.00151 0.00163 -0.00237 0.01241 0.02902 -0.01257 0.02313 0.00715 -0.00284 0.00558 -0.00260 0.00004 0.00001 0.00222 0.00321 0.00028 0.00120 0.00050 0.00052 -0.00036 -0.00065 0.00037 -0.00004 -0.00178 -0.01798 -0.00581 -0.00188 0.02179 -0.02533 0.07959 -0.01302 0.04111 0.02932 -0.11711 -0.06614 0.01531 -0.03874 0.11995 0.00932 -0.11521 -0.04858 0.03965 -0.48838 0.33596 -1.03861 0.50154 1.09678 -0.73321 1.05169 -0.67525 0.23089 -0.00218 -0.10245 0.32968 0.48783 -0.11223 2.35246 0.08665 -0.25935 0.18514 0.01102 -0.44431 0.18782 -0.06351 -0.29720 -0.21907 -1.22375 -0.68300 -0.38261 1.13583 1.69106 0.05594 1.56569 0.19373 -1.67489 0.29627 -0.11231 -0.06076 0.03080 0.00846 0.06454 -0.14133 -0.07714 -0.05301 -0.13811 -0.06607 0.08231 -0.01369 -0.01074 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 H 1S 2S 7 H 1S 2S 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 H 1S|2S|7 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 0.74383 1.22405 0.97384 1.01266 1.07962 0.93087 1.79640 1.79727 1.79380 0.22835 0.22831 0.22848 0.83645 0.84746 0.80434 0.87116 0.87887 0.80290 0.74383 1.22405 0.97384 1.01267 1.07962 0.93087 1.79640 1.79736 1.79370 0.22835 0.22830 0.22848 0.83644 0.84861 0.80319 0.87118 0.88077 0.80100 1.17429 0.81431 0.72934 0.57859 0.87253 0.88416 0.91081 0.05021 0.11799 0.19484 1.17447 0.81415 0.73528 0.76298 0.86422 0.88525 0.82957 0.15534 0.19126 0.13072 1.17447 0.81415 0.73528 0.76301 0.86424 0.88638 0.82837 0.15538 0.19160 0.13040 0.50627 0.25704 0.50628 0.25703 0.51150 0.21866 0.50665 0.21443 0.50664 0.21444 0.51151 0.21864 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl C C C H H H H H H -0.078646 -0.078664 -0.327071 -0.543252 -0.543277 0.236691 0.236690 0.269835 0.278918 0.278920 0.269855 0.00000 -2.03955135e-05 1.04874001e+00 -3.46448409e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 2.6656 -0.0088 2.6656 -51.9832 -44.1713 -42.3382 0.0133 3.7206 0.0075 -5.8189 1.9929 3.8260 0.0133 3.7206 0.0075 -0.1027 25.4376 -0.1063 -0.0136 14.7804 -0.0572 -0.0398 7.5006 -0.0443 2.1749 -853.4061 -201.1622 -145.6691 0.1524 47.3331 0.1063 0.1445 43.0689 0.0535 -167.9079 -153.4395 -53.1999 0.0549 12.0158 0.0600 0 -1037.7085879 5.099E-9 2.411E-4 -4.3262389,1.4816925,2.8445464,0.0098977,2.7661414,0.0055979 C01 [X(C3H6Cl2)] -0.0000204 1.04874 -0.0034645 @ -0.000009627 0.000071717 0.000072296 0.000021665 0.000068926 -0.000070397 -0.000015217 -0.000570106 -0.000016640 -0.000397792 0.000287148 0.000295747 0.000393279 0.000307824 -0.000269701 0.000026074 0.000078801 -0.000423099 -0.000023488 0.000110902 0.000406330 0.000126585 -0.000300436 -0.000130291 0.000365085 0.000109300 -0.000117583 -0.000361468 0.000122233 0.000132363 -0.000125096 -0.000286308 0.000120974 106.9381 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11ClClCCCHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2195 CBGUSER 000008881 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H6Cl2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.9381 0 1 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11ClClCCCHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-131042.inp" -scrdir="/scratch/" chk=000008881-Freq.chk nprocshared=24 mem=100GB #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 000008881 1 2 3 4 5 6 7 8 9 10 11 35 35 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000752 0.000274 0.020884 0.009255 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.428482e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 267.7105802858 78 168 78 29 29 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11ClClCCCHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 0.000000 4.307913 0.000000 2.824181 2.824285 0.000000 1.897292 3.313245 1.528997 0.000000 3.313125 1.897318 1.529097 2.570629 0.000000 3.797899 2.964958 1.108611 2.147334 2.168263 0.000000 2.964603 3.797915 1.108577 2.168037 2.147298 1.785271 0.000000 2.429226 4.271220 2.193618 1.099692 3.527222 2.483449 2.535738 0.000000 2.433083 2.856113 2.193308 1.100404 2.806031 2.572684 3.098113 1.814763 0.000000 2.856178 2.433144 2.193533 2.806241 1.100426 3.098413 2.572658 3.836627 3.056258 0.000000 4.271141 2.429095 2.193688 3.527185 1.099675 2.535816 2.483540 4.369736 3.836363 1.814743 0.000000 C3H6Cl2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 106.9381 AuxInfo=1/0/N:3,4,5,1,2/E:(2,3)(4,5)/rA:11ClClCCCHHHHHH/rB:;;s1s3;s2s3;s3;s3;s4;s4;s5;s5;/rC:;;;;;;;;;;; 5.8662660 1.3297286 1.2500528 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= 1275 NPrTT= 5792 LenC2= 1209 LenP2D= 4157. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 78 RedAO= T EigKep= 7.54D-03 NBF= 78 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 78 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= 77 77 77 77 77 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1037.63017898748 -1037.64536968895 -0.015190701466 -1037.69770741979 -0.052337730840 -1037.70645668854 -0.008749268750 -1037.70848665319 -0.002029964656 -1037.70850998954 -0.000023336352 -1037.70851024732 -0.000000257773 -1037.70855367361 -0.000043426289 -1037.70855373988 -0.000000066271 -1037.70855373568 0.000000004199 -1037.70855374198 -0.000000006303 -1037.70855374208 -0.000000000102 -1037.70855374209 -0.000000000007 -1037.70855374 13 1.034470229113e+03 -2.995387447739e+03 6.554980845974e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5685729. IVT= 39292 IEndB= 39292 NGot= 13421772800 MDV= 13416985688 LenX= 13416985688 LenY= 13416979163 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 13421772608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5648192. 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= 3081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 3.95D-15 2.78D-09 XBig12= 5.47D+01 3.85D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.95D-15 2.78D-09 XBig12= 4.66D+00 6.40D-01. 33 vectors produced by pass 2 Test12= 3.95D-15 2.78D-09 XBig12= 6.54D-02 5.22D-02. 33 vectors produced by pass 3 Test12= 3.95D-15 2.78D-09 XBig12= 3.24D-05 1.16D-03. 19 vectors produced by pass 4 Test12= 3.95D-15 2.78D-09 XBig12= 8.47D-10 5.75D-06. 2 vectors produced by pass 5 Test12= 3.95D-15 2.78D-09 XBig12= 4.19D-14 3.86D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 153 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 48.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.824 0.000 44.853 -7.074 -0.001 43.567 84.671 0.001 72.641 -21.933 -0.003 71.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT91.300S 2017-04-17T05:40:26.000+02:00 -100.68939 -100.68938 -9.96365 -9.96364 -9.93290 -9.16808 -9.16807 -6.99368 -6.99368 -6.98041 -6.98040 -6.98003 -6.98003 -0.79161 -0.76082 -0.69655 -0.61909 -0.54250 -0.44631 -0.44095 -0.39819 -0.37158 -0.35967 -0.34227 -0.32439 -0.26171 -0.25821 -0.25440 -0.25163 -0.03513 -0.02925 0.09286 0.09501 0.10103 0.13815 0.15655 0.15935 0.17726 0.19138 0.25356 0.26407 0.28027 0.28278 0.30088 0.33536 0.35581 0.39400 0.42648 0.57643 0.60547 0.68368 0.69043 0.70676 0.73234 0.74467 0.82800 0.86932 0.91508 0.94296 1.07982 1.08483 1.09589 1.13271 1.16819 1.22723 5.89455 5.89866 5.90863 5.90977 5.92168 5.93599 8.64036 8.64380 22.43211 22.55045 22.60784 217.50615 217.51931 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl C C C H H H H H H -0.078654 -0.078674 -0.326991 -0.543287 -0.543304 0.236683 0.236682 0.269842 0.278922 0.278922 0.269860 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 Cl Cl C C C -0.078654 -0.078674 0.146373 0.005476 0.005478 0.00000 -7.96772275e-05 1.04872989e+00 1.56969149e-04 5.58239884e+01 1.28201537e-04 4.48528221e+01 -7.07389519e+00 -1.47231408e-03 4.35670767e+01 -19.8001 -6.2419 0.0029 0.0036 0.0055 17.5155 60.3427 167.8060 208.2762 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.3003 167.7970 208.2757 345.5664 436.3653 587.3817 623.3162 800.8839 875.2999 967.7996 998.5097 1104.0315 1128.0652 1134.1887 1252.1880 1279.7705 1316.3240 1362.8324 1429.9081 1447.3737 1449.4722 2983.3124 3038.1965 3061.6999 3063.3250 3145.2203 3146.4965 9.7272 2.9420 3.7938 2.2237 2.6158 3.9501 5.2963 1.4067 2.5395 1.5440 1.6518 1.9407 1.2367 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