Gaussian 09 GINC-KIMIK2033 CBGUSER 000038625 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 131.5602 0 1 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:1.3,2.3,6.1,7.3/rA:14ClS3O1CCC3C3HHHHHHH/rB:;s2;s2;s1s4;s2;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-407.inp" -scrdir="/scratch/" chk=000038625.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 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 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 2 2 4 4 4 5 5 6 6 7 7 5 3 4 6 5 8 9 10 11 7 12 13 14 1.7782 1.4959 1.8195 1.7835 1.5164 1.0955 1.0956 1.0947 1.0946 1.3364 1.0853 1.0853 1.0846 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 3 3 4 2 2 2 5 5 8 1 1 1 4 4 10 2 2 7 6 6 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 6 6 5 8 9 8 9 9 4 10 11 10 11 11 7 12 12 13 14 14 107.6669 105.9402 96.5086 110.402 107.8858 108.3738 110.5058 110.8442 108.7439 110.2249 107.6833 107.6159 111.4792 111.5485 108.1243 118.5851 122.3247 119.0853 119.8935 122.9182 117.1876 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 3 3 3 6 6 6 3 3 4 4 2 2 2 8 8 8 9 9 9 2 2 12 12 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 5 8 9 5 8 9 7 12 7 12 1 10 11 1 10 11 1 10 11 13 14 13 14 -69.5209 169.6314 52.0515 -178.5734 60.5789 -57.001 39.4942 -141.3205 149.9968 -30.8178 -179.5255 -59.9977 60.9865 -60.2541 59.2737 -179.7421 60.3766 179.9044 -59.1114 179.6461 -0.0467 0.4338 -179.2589 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 67 100 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 14 14 14 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= 2080 NPrTT= 9757 LenC2= 1938 LenP2D= 6522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.23D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00372 0.00781 0.02003 0.03363 0.04592 0.04825 0.05048 0.05416 0.05970 0.08074 0.08872 0.10991 0.12953 0.13332 0.14645 0.15554 0.16027 0.16079 0.19479 0.20351 0.22024 0.22528 0.24626 0.26299 0.27154 0.31355 0.34180 0.34225 0.34265 0.34456 0.35308 0.35458 0.35640 0.57038 0.61294 RFO step: Lambda=-5.98005461D-08. 1 2 3 0.00146867 0.00000122 0.00000000 0.00000074 0.00000008 0.00000008 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3.58343 3.16760 3.73977 3.61250 2.86503 2.08195 2.07946 2.07844 2.07819 2.54096 2.06754 2.06941 2.08194 1.79205 1.81058 1.66504 1.86489 1.85680 1.82637 1.98867 1.96411 1.94974 1.89314 1.83863 1.85335 1.98280 1.94793 1.93934 2.02496 2.00340 2.25284 2.12685 2.07286 2.08347 -0.98936 -3.11998 1.09700 -2.82916 1.32340 -0.74280 0.08406 -3.11904 1.90757 -1.29553 3.05969 -1.18542 1.02385 -1.17806 0.86001 3.06928 1.06463 3.10270 -0.97121 3.09617 -0.04415 0.02653 -3.11379 -0.00003 0.00006 0.00009 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00005 0.00008 0.00021 0.00021 0.00010 0.00000 0.00001 -0.00001 0.00004 -0.00009 0.00004 0.00004 -0.00008 0.00016 -0.00005 -0.00021 -0.00011 -0.00008 0.00019 0.00011 -0.00012 0.00001 0.00006 0.00001 0.00003 0.00000 -0.00016 0.00007 0.00017 -0.00021 0.00007 -0.00008 0.00025 -0.00018 0.00072 0.00069 0.00062 0.00080 0.00077 0.00071 0.00026 0.00068 0.00036 0.00078 -0.00064 -0.00059 -0.00062 -0.00074 -0.00069 -0.00073 -0.00075 -0.00070 -0.00073 -0.00008 0.00030 -0.00056 -0.00018 -0.00009 0.00010 0.00044 0.00004 -0.00015 -0.00004 -0.00006 -0.00004 -0.00004 -0.00001 -0.00008 -0.00002 0.00001 0.00006 0.00005 0.00002 -0.00003 -0.00036 -0.00005 0.00014 0.00010 0.00013 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00013 -0.00004 0.00019 0.00010 0.00000 -0.00011 0.00113 0.00118 0.00122 0.00107 0.00112 0.00115 -0.00011 0.00008 -0.00003 0.00015 -0.00068 -0.00068 -0.00071 -0.00106 -0.00106 -0.00109 -0.00066 -0.00066 -0.00069 0.00084 0.00035 0.00063 0.00014 -0.00015 0.00018 0.00064 0.00024 -0.00005 -0.00005 -0.00005 -0.00005 0.00001 -0.00011 -0.00004 0.00002 -0.00008 0.00022 -0.00001 -0.00019 -0.00014 -0.00044 0.00015 0.00024 -0.00002 0.00014 0.00008 -0.00001 0.00006 0.00002 -0.00018 0.00005 0.00004 -0.00026 0.00026 0.00003 0.00026 -0.00028 0.00185 0.00187 0.00184 0.00187 0.00189 0.00186 0.00015 0.00076 0.00032 0.00094 -0.00131 -0.00126 -0.00133 -0.00180 -0.00175 -0.00182 -0.00140 -0.00135 -0.00142 0.00076 0.00065 0.00007 -0.00004 3.58328 3.16779 3.74041 3.61274 2.86498 2.08190 2.07941 2.07839 2.07820 2.54086 2.06750 2.06943 2.08187 1.79227 1.81057 1.66485 1.86475 1.85636 1.82652 1.98891 1.96409 1.94989 1.89322 1.83862 1.85341 1.98282 1.94775 1.93939 2.02500 2.00314 2.25309 2.12687 2.07312 2.08319 -0.98751 -3.11811 1.09884 -2.82729 1.32529 -0.74094 0.08421 -3.11828 1.90790 -1.29460 3.05838 -1.18668 1.02252 -1.17987 0.85826 3.06746 1.06323 3.10135 -0.97263 3.09693 -0.04350 0.02660 -3.11383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000020 0.004687 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.252357e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 2 2 4 4 4 5 5 6 6 7 7 5 3 4 6 5 8 9 10 11 7 12 13 14 1.8963 1.6762 1.979 1.9117 1.5161 1.1017 1.1004 1.0999 1.0997 1.3446 1.0941 1.0951 1.1017 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 3 3 4 2 2 2 5 5 8 1 1 1 4 4 10 2 2 7 6 6 13 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 4 6 6 5 8 9 8 9 9 4 10 11 10 11 11 7 12 12 13 14 14 102.6768 103.7385 95.4 106.8503 106.3869 104.6432 113.9422 112.5352 111.7122 108.469 105.3459 106.1892 113.606 111.6082 111.1161 116.0218 114.7863 129.078 121.8594 118.7664 119.3742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 3 6 6 6 3 3 4 4 2 2 2 8 8 8 9 9 9 2 2 12 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 4 4 4 4 4 4 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 5 8 9 5 8 9 7 12 7 12 1 10 11 1 10 11 1 10 11 13 14 13 -56.6861 -178.7618 62.8535 -162.099 75.8253 -42.5594 4.8163 -178.7079 109.2957 -74.2286 175.3074 -67.9196 58.6624 -67.498 49.2749 175.857 60.9989 177.7719 -55.6461 177.3972 -2.5295 1.5198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 131.5602 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:1.3,2.3,6.1,7.3/rA:14ClS3O1CCC3C3HHHHHHH/rB:;s2;s2;s1s4;s2;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.362409 0.000000 4.862082 1.495942 0.000000 2.706608 1.819504 2.683377 0.000000 1.778198 2.744748 3.238208 1.516379 0.000000 5.375592 1.783492 2.623763 2.688330 4.086473 0.000000 6.583481 2.692160 2.978448 3.902837 5.223491 1.336427 0.000000 2.909058 2.394810 3.585267 1.095517 2.159496 2.823590 4.151984 0.000000 2.915261 2.401604 2.854541 1.095611 2.163812 2.795886 3.867427 1.780983 0.000000 2.354310 2.952747 3.628845 2.171004 1.094652 4.448113 5.590836 2.513331 3.081300 0.000000 2.353361 2.962588 2.917362 2.171841 1.094620 4.436039 5.390065 3.078773 2.518474 1.772553 0.000000 5.304271 2.535507 3.559300 2.804772 4.301920 1.085312 2.091432 2.567991 2.833168 4.693301 4.847560 0.000000 7.354899 3.706921 4.026385 4.718193 6.125726 2.099888 1.085262 4.824862 4.566979 6.530469 6.349536 2.404915 0.000000 6.984855 2.855458 2.689696 4.348299 5.477646 2.130192 1.084573 4.787058 4.360511 5.795946 5.456987 3.078078 1.851942 0.000000 5.3134700 0.7142600 0.6616329 -9.93407 -9.92373 -9.18342 -7.80920 -7.00910 -6.99521 -6.99490 -5.82992 -5.82740 -5.81955 -0.97641 -0.81600 -0.75995 -0.71871 -0.63801 -0.57031 -0.52510 -0.47788 -0.46186 -0.42345 -0.41157 -0.38656 -0.37908 -0.36737 -0.35287 -0.33434 -0.27139 -0.26909 -0.26348 -0.22490 -0.18739 -0.06401 -0.01798 0.00357 0.03797 0.05890 0.08280 0.09555 0.11678 0.13235 0.14317 0.17414 0.19549 0.19891 0.22049 0.25450 0.25953 0.28004 0.28304 0.28749 0.30552 0.31086 0.36819 0.38566 0.40580 0.45332 0.49120 0.53870 0.54991 0.57556 0.62039 0.66048 0.66964 0.69495 0.71947 0.77026 0.78033 0.83537 0.83994 0.87100 0.90701 0.97081 1.03909 1.05161 1.07943 1.11665 1.15084 1.24555 1.30870 1.47953 5.04680 5.14825 5.17476 5.88971 5.89204 5.90583 7.38300 8.67800 22.35254 22.48158 22.59786 22.65777 41.49401 191.64135 217.55778 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 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 -100.70291 -88.20494 -18.71991 -9.96533 -9.93895 -9.93407 -9.92373 -9.18342 -7.80920 -7.00910 -6.99521 -6.99490 -5.82992 -5.82740 -5.81955 -0.97641 -0.81600 -0.75995 -0.71871 -0.63801 -0.57031 -0.52510 -0.47788 -0.46186 -0.42345 -0.41157 -0.38656 -0.37908 -0.36737 -0.35287 -0.33434 -0.27139 -0.26909 -0.26348 -0.22490 -0.18739 -0.06401 -0.01798 0.00357 0.03797 0.05890 0.08280 0.09555 0.11678 0.13235 0.14317 0.17414 0.19549 0.19891 0.22049 0.25450 0.25953 0.28004 0.28304 0.28749 0.30552 0.31086 0.36819 0.38566 0.40580 0.45332 0.49120 0.53870 0.54991 0.57556 0.62039 0.66048 0.66964 0.69495 0.71947 0.77026 0.78033 0.83537 0.83994 0.87100 0.90701 0.97081 1.03909 1.05161 1.07943 1.11665 1.15084 1.24555 1.30870 1.47953 5.04680 5.14825 5.17476 5.88971 5.89204 5.90583 7.38300 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0.00379 0.00003 -0.00017 -0.00006 -0.00077 -0.00134 0.00026 -0.00638 0.00084 -0.00360 -0.00960 -0.01306 0.00980 -0.06595 0.07098 0.00856 -0.01997 -0.04904 -0.04912 0.04754 0.02537 -0.09303 0.06989 -0.02418 -0.00933 -0.00970 -0.06448 -0.13935 -0.07011 -0.14220 -0.28117 0.28321 0.00865 -0.44620 0.00832 -0.00774 1.30848 -0.09714 0.09979 -1.25721 0.02701 0.58219 -0.05118 0.08987 -0.04122 -0.30033 -0.08045 -0.73968 0.54045 -0.51927 1.11630 0.73231 -2.86611 -3.09331 -0.15528 -0.02023 0.56902 0.41538 0.19903 -0.71117 0.21427 0.24978 0.35866 -0.17464 -1.13393 -0.52024 0.64192 0.36332 -0.25080 -0.70064 -0.73092 1.48503 0.77335 -1.50878 1.57738 -3.56746 -0.83382 -0.03781 -0.06337 0.10542 0.00434 0.01520 -0.00882 -0.33575 -0.00452 -0.09169 0.01788 0.00256 0.00628 0.02595 -0.06736 -0.00314 0.00000 0.00000 -0.00004 -0.00010 -0.00005 -0.00036 -0.00048 -0.00011 -0.00009 0.00003 -0.00001 -0.00003 0.00007 0.00016 0.00002 0.00160 0.00177 0.03879 -0.05903 -0.07749 -0.06093 0.10119 0.09495 0.00351 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-0.17325 -0.76524 1.10359 0.10886 0.06716 0.92426 0.21058 -0.10235 0.10836 -0.41746 0.49008 0.95545 -0.30423 -1.07586 0.43821 0.01014 -0.83607 -0.15681 2.42464 1.68410 -0.18882 0.20892 -0.20800 -0.85589 0.38194 0.98934 -0.11033 -0.24426 -0.76736 -0.39408 -0.47491 0.18732 -0.72438 -0.23477 -0.31037 -0.90445 -0.95664 1.66785 0.92972 0.01784 -1.91950 2.51488 0.67448 0.01613 -0.06808 0.28134 -0.02589 0.00613 0.00605 0.06769 -0.03740 -0.10581 -0.00005 0.01139 -0.06128 -0.01491 0.01333 -0.00637 0.00000 -0.00004 -0.00003 -0.00006 -0.00006 -0.00033 -0.00038 -0.00011 -0.00052 0.00003 -0.00002 -0.00001 -0.00002 0.00020 0.00004 0.00446 0.00162 0.03902 -0.05687 -0.06416 -0.04399 0.13795 -0.07876 -0.00102 -0.08636 0.03782 -0.12313 0.04482 -0.05307 -0.19010 0.03281 0.00191 -0.00074 -0.00127 -0.01055 -0.02011 0.00281 0.03115 -0.03152 0.00755 -0.06099 0.04117 0.01776 -0.08433 -0.02766 0.02889 -0.01021 0.13979 -0.00798 0.00960 -0.03809 -0.00997 -0.01879 0.00288 -0.03357 0.09134 0.00323 0.02664 0.18736 -0.01419 0.00073 -0.08004 -0.14292 -0.00515 0.06239 -0.03028 0.02118 0.01501 0.00060 0.06567 -0.05628 -0.12650 0.17047 -0.09026 0.17717 0.17016 0.10086 0.14484 0.14889 -0.09570 0.26416 -1.20187 -0.57626 0.60316 -0.02237 -0.00164 0.02376 -0.01681 0.00137 -0.00056 -0.00533 0.04867 0.00765 0.02751 -0.00032 -0.00018 0.00481 0.00232 0.00874 0.00168 0.00001 0.00030 0.00005 0.00011 0.00023 -0.00010 0.00139 0.00037 0.00370 -0.00011 0.00004 -0.00013 0.00089 0.00037 0.00056 -0.00992 -0.00400 0.00890 -0.02380 -0.01973 -0.00876 0.04112 -0.02592 -0.00315 -0.04531 0.01450 -0.06798 0.02761 -0.01847 -0.11234 0.02063 0.01101 -0.01718 -0.00197 0.00227 -0.02663 -0.02198 0.03589 -0.05403 0.15516 -0.23042 0.26821 0.02751 -0.72285 0.12162 0.30200 0.02489 1.60063 -0.06403 0.21688 -0.24981 0.00386 -0.42864 -0.18408 -0.18011 1.02106 -0.07182 0.08166 1.93707 0.16270 -2.25898 -1.92869 -0.19905 -0.12996 0.40286 0.74882 -0.23886 -0.71836 0.06121 0.01582 0.72479 0.49585 -0.08991 0.75371 -0.64437 -0.21787 -0.48376 -0.32878 -0.12302 0.04490 -0.66442 2.36858 1.91257 -2.58312 -0.43598 -0.02023 -0.04369 -0.10590 0.01423 0.00422 0.01859 -0.32418 -0.01222 -0.04481 0.00086 0.00335 -0.04492 0.01023 -0.06434 -0.00479 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74382 1.22406 0.97373 1.01209 1.08342 0.92078 1.78921 1.79810 1.80126 0.22835 0.22772 0.22755 0.75215 0.86427 0.90352 0.67106 0.85449 0.91985 0.74108 1.22729 0.97803 1.00546 1.13947 0.71206 1.79505 1.79462 1.80696 0.20981 0.20985 0.20803 0.67941 0.67016 0.82891 0.37966 0.21541 0.58550 1.13260 0.85913 0.95474 1.05727 1.19034 1.04169 1.14419 0.50658 0.37902 0.43747 1.17423 0.81413 0.72266 0.71893 0.84619 0.90598 0.95529 0.03677 0.15244 0.26487 1.17426 0.81419 0.72315 0.78443 0.78203 0.91550 0.96676 0.04870 0.16759 0.23483 1.17441 0.81412 0.76841 0.51124 0.91880 0.91860 0.79906 0.04495 0.11645 0.25319 1.17445 0.81427 0.76209 0.56461 0.91510 0.96791 0.73295 0.09701 0.23558 0.22442 0.50818 0.23294 0.50544 0.19116 0.51202 0.21988 0.50878 0.18891 0.50999 0.23392 0.51428 0.24992 0.51053 0.21820 -1.1288 3.1007 1.5542 3.6475 -57.9412 -59.4610 -57.6061 -6.4074 1.6949 -2.0303 0.3949 -1.1249 0.7300 -6.4074 1.6949 -2.0303 -108.7482 9.0970 -3.7538 -15.9877 -3.7112 -2.4741 -13.4571 -2.0006 1.2227 2.9493 -1768.2503 -263.7000 -116.9392 -49.8395 48.5604 -50.0800 5.9992 23.7370 7.7829 -323.2386 -320.3259 -62.4294 -8.8566 6.4930 -9.5144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5602 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:1.3,2.3,6.1,7.3/rA:14ClS3O1CCC3C3HHHHHHH/rB:;s2;s2;s1s4;s2;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.566337 0.000000 4.870585 1.676223 0.000000 2.777759 1.978999 2.860438 0.000000 1.896269 2.820369 3.152287 1.516110 0.000000 5.598199 1.911653 2.825978 2.878003 4.211265 0.000000 6.281513 2.778092 2.932266 3.760231 4.948751 1.344620 0.000000 3.071862 2.521992 3.782990 1.101718 2.206367 3.139037 4.247876 0.000000 2.989936 2.495670 3.018256 1.100404 2.188210 2.776684 3.363607 1.822543 0.000000 2.430937 3.093523 3.602448 2.200860 1.099865 4.720471 5.599230 2.546155 3.122832 0.000000 2.442969 2.973587 2.678902 2.176236 1.099732 4.407052 4.880488 3.117895 2.528719 1.814006 0.000000 5.902353 2.570048 3.812608 3.215686 4.666698 1.094096 2.204495 3.092296 3.203561 5.080315 5.078131 0.000000 7.126901 3.825347 4.003634 4.665077 5.929761 2.135803 1.095083 5.040802 4.149308 6.616547 5.890696 2.613692 0.000000 6.204876 2.816355 2.318594 3.889743 4.803371 2.108931 1.101717 4.611505 3.492718 5.482166 4.494598 3.141748 1.896461 0.000000 3.8846997 0.7046555 0.6670180 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 9757 LenC2= 1934 LenP2D= 6445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.24D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1089.05794791786 -1088.58546020793 0.472487709929 -1089.13865942730 -0.553199219371 -1089.29067386794 -0.152014440640 -1089.34945746847 -0.058783600524 -1089.34970505301 -0.000247584546 -1089.35054715032 -0.000842097307 -1089.35060788831 -0.000060737995 -1089.35061873148 -0.000010843169 -1089.35062180533 -0.000003073845 -1089.35075913471 -0.000137329386 -1089.35075920071 -0.000000066000 -1089.35075918985 0.000000010868 -1089.35075920725 -0.000000017407 -1089.35075920955 -0.000000002295 -1089.35075920968 -0.000000000135 -1089.35075920969 -0.000000000007 -1089.35075920970 -0.000000000013 -1089.35075921 18 1.086932199203e+03 -3.442136707673e+03 8.343213510185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44089382e-01 1.21991619e+00 6.11477099e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 16 8 6 6 6 6 1 1 1 1 1 1 1 0.033033166 0.019267158 -0.012277426 0.016894271 0.076770215 0.117207494 -0.022129603 -0.126213371 -0.092289827 0.028646341 0.019900807 -0.013524197 -0.025013952 -0.019691395 0.011036848 -0.020471466 0.029083841 -0.007214952 -0.011194582 -0.001581103 -0.003249114 -0.000126773 0.004707916 0.003437776 -0.001143388 0.000110930 -0.005833242 0.000372560 -0.000558744 0.005299812 -0.001845552 -0.003414549 -0.002928652 0.009129590 0.005770066 0.004199271 -0.005628954 0.004050208 -0.001776463 -0.000521657 -0.008201979 -0.002087328 0.126213371 0.034790504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1089.39475616961 -1089.39476683205 -0.000010662438 -1089.39476295662 0.000003875431 -1089.39476717038 -0.000004213758 -1089.39476732857 -0.000000158198 -1089.39476733227 -0.000000003700 -1089.39476733248 -0.000000000202 -1089.39476733253 -0.000000000059 -1089.39476733254 -0.000000000002 -1089.39476733 9 1.085890749481e+03 -3.409101547016e+03 8.186981482333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 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 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 -100.695996 -88.199997 -18.738881 -9.970350 -9.953398 -9.950474 -9.928352 -9.174503 -7.796814 -7.000440 -6.986700 -6.986299 -5.817231 -5.815649 -5.809593 -0.890010 -0.784921 -0.737989 -0.705090 -0.637987 -0.568434 -0.526994 -0.458071 -0.450539 -0.415588 -0.407205 -0.388160 -0.368854 -0.350673 -0.341544 -0.323000 -0.272596 -0.261902 -0.259542 -0.215399 -0.195714 -0.077881 -0.051841 -0.030816 -0.027540 0.008937 0.080991 0.094063 0.105012 0.126020 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 0.74384 1.22403 0.97407 1.01234 1.08367 0.92874 1.79014 1.79999 1.79703 0.22884 0.22802 0.22825 0.75680 0.88289 0.84553 0.74249 0.92787 0.86129 0.74119 1.22712 0.98054 1.00441 1.13490 0.80568 1.79411 1.79259 1.80350 0.21088 0.21037 0.20946 0.65045 0.63755 0.76957 0.45345 0.29055 0.65104 1.13287 0.85900 0.97381 1.03472 1.20591 0.90249 1.14179 0.52939 0.36807 0.47814 1.17442 0.81413 0.72890 0.72775 0.80535 0.89199 0.91833 0.07817 0.14700 0.26150 1.17443 0.81416 0.73076 0.77553 0.77179 0.91932 0.90249 0.08315 0.16852 0.20203 1.17456 0.81413 0.76050 0.57443 0.83092 0.87435 0.84739 0.14127 0.14728 0.19534 1.17448 0.81432 0.76415 0.56226 0.84208 0.95618 0.80105 0.14560 0.21656 0.15516 0.50673 0.23138 0.50358 0.19236 0.50920 0.22239 0.50313 0.18843 0.50569 0.23376 0.50710 0.25339 0.49494 0.21683 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S O C C C C H H H H H H H -0.055805 0.632625 -0.626197 -0.547534 -0.542174 -0.360162 -0.431840 0.261888 0.304060 0.268410 0.308440 0.260546 0.239510 0.288235 0.00000 -5.38659507e-01 1.37226422e+00 5.05847811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3691 3.4879 1.2857 3.9615 -59.9611 -59.5259 -55.9168 -6.5555 5.4039 1.6808 -1.4932 -1.0580 2.5511 -6.5555 5.4039 1.6808 -94.6556 10.7417 -6.6348 -14.1589 2.8135 -2.1260 -18.0893 -0.8396 -1.2162 -1.5217 -1730.9511 -265.2786 -236.6675 -21.2796 166.7604 -15.3138 31.1633 112.6354 18.6819 -313.7727 -311.5748 -78.0968 -0.5908 36.5999 1.4816 0 -1089.3947673 6.584E-9 3.339E-5 -1.1101267,-0.7865769,1.8967035,-4.8738834,4.0176603,1.2496708 C01 [X(C4H7Cl1O1S1)] -0.5386595 1.3722642 0.5058478 @ -0.000022101 -0.000008849 0.000017192 -0.000052005 0.000022564 0.000062862 -0.000008556 -0.000053184 -0.000024908 0.000114847 0.000039051 -0.000081893 0.000000172 0.000030289 -0.000010433 -0.000035876 0.000015677 -0.000024180 0.000054606 -0.000001898 0.000041514 -0.000034135 -0.000020316 0.000022951 0.000002560 -0.000000993 0.000018114 0.000000362 0.000010017 -0.000013615 0.000004968 0.000010332 0.000008390 0.000004376 -0.000029517 0.000006032 0.000004597 -0.000017664 -0.000025134 -0.000033815 0.000004492 0.000003108 131.5602 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:1.3,2.3,6.1,7.3/rA:14ClS3O1CCC3C3HHHHHHH/rB:;s2;s2;s1s4;s2;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000038625 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H7ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 131.5602 0 1 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:1.3,2.3,6.1,7.3/rA:14ClS3O1CCC3C3HHHHHHH/rB:;s2;s2;s1s4;s2;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21621.inp" -scrdir="/scratch/" chk=000038625-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 000038625 1 2 3 4 5 6 7 8 9 10 11 12 13 14 35 32 16 12 12 12 12 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 1 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 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| 0.000195 0.000056 0.040039 0.017375 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.860999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 415.1178797343 100 220 100 36 36 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5602 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:1.3,2.3,6.1,7.3/rA:14ClS3O1CCC3C3HHHHHHH/rB:;s2;s2;s1s4;s2;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; 0.000000 4.566337 0.000000 4.870585 1.676223 0.000000 2.777760 1.978999 2.860437 0.000000 1.896270 2.820368 3.152286 1.516110 0.000000 5.598200 1.911653 2.825977 2.878003 4.211265 0.000000 6.281514 2.778092 2.932266 3.760231 4.948751 1.344620 0.000000 3.071862 2.521992 3.782989 1.101718 2.206367 3.139038 4.247876 0.000000 2.989936 2.495670 3.018255 1.100404 2.188209 2.776684 3.363608 1.822543 0.000000 2.430936 3.093523 3.602448 2.200860 1.099864 4.720470 5.599230 2.546155 3.122831 0.000000 2.442970 2.973587 2.678902 2.176236 1.099732 4.407052 4.880488 3.117895 2.528718 1.814006 0.000000 5.902353 2.570047 3.812607 3.215685 4.666697 1.094095 2.204495 3.092296 3.203561 5.080314 5.078130 0.000000 7.126901 3.825347 4.003634 4.665076 5.929761 2.135803 1.095083 5.040802 4.149308 6.616547 5.890695 2.613692 0.000000 6.204876 2.816355 2.318593 3.889742 4.803370 2.108931 1.101717 4.611505 3.492718 5.482165 4.494597 3.141748 1.896461 0.000000 C4H7ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5602 AuxInfo=1/0/N:7,6,5,4,1,3,2/CRV:1.3,2.3,6.1,7.3/rA:14ClS3O1CCC3C3HHHHHHH/rB:;s2;s2;s1s4;s2;s6;s4;s4;s5;s5;s6;s7;s7;/rC:;;;;;;;;;;;;;; 3.8847002 0.7046554 0.6670180 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= 2080 NPrTT= 9757 LenC2= 1934 LenP2D= 6445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 4.24D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -1089.06735844999 -1088.07369432199 0.993664128006 -1088.96262099731 -0.888926675326 -1089.33841812879 -0.375797131476 -1089.38585789266 -0.047439763877 -1089.37232619813 0.013531694539 -1089.32716885547 0.045157342657 -1089.38882311635 -0.061654260885 -1089.39465692508 -0.005833808723 -1089.39477700954 -0.000120084468 -1089.39478443653 -0.000007426984 -1089.39477188228 0.000012554253 -1089.39477183918 0.000000043092 -1089.39477171618 0.000000123007 -1089.39477196544 -0.000000249262 -1089.39477199624 -0.000000030800 -1089.39477199644 -0.000000000201 -1089.39477199645 -0.000000000010 -1089.39477199646 -0.000000000006 -1089.39477200 19 1.085890756076e+03 -3.409101475379e+03 8.186980675719e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727379. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13700432. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.12D-15 2.22D-09 XBig12= 1.99D+02 7.10D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.12D-15 2.22D-09 XBig12= 6.25D+01 2.31D+00. 42 vectors produced by pass 2 Test12= 5.12D-15 2.22D-09 XBig12= 3.06D-01 1.11D-01. 42 vectors produced by pass 3 Test12= 5.12D-15 2.22D-09 XBig12= 1.38D-04 1.92D-03. 28 vectors produced by pass 4 Test12= 5.12D-15 2.22D-09 XBig12= 1.48D-08 2.04D-05. 3 vectors produced by pass 5 Test12= 5.12D-15 2.22D-09 XBig12= 1.41D-12 2.22D-07. 1 vectors produced by pass 6 Test12= 5.12D-15 2.22D-09 XBig12= 1.12D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 200 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 111.556 1.543 65.136 -8.654 4.311 59.605 184.684 -14.694 139.244 -24.555 29.620 130.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT213.500S Sat May 6 00:22:24 2017 -100.69599 -88.20000 -18.73890 -9.97035 -9.95340 -9.95047 -9.92835 -9.17450 -7.79682 -7.00044 -6.98669 -6.98629 -5.81724 -5.81565 -5.80960 -0.89002 -0.78492 -0.73799 -0.70509 -0.63799 -0.56843 -0.52700 -0.45807 -0.45054 -0.41559 -0.40720 -0.38816 -0.36885 -0.35067 -0.34155 -0.32300 -0.27260 -0.26190 -0.25954 -0.21541 -0.19572 -0.07788 -0.05184 -0.03082 -0.02755 0.00893 0.08099 0.09407 0.10501 0.12602 0.13803 0.17668 0.19084 0.19887 0.22187 0.24865 0.25457 0.26913 0.27870 0.29003 0.29512 0.31578 0.33367 0.37664 0.39008 0.43846 0.47016 0.52642 0.55495 0.56603 0.63000 0.64441 0.68602 0.70168 0.71250 0.74538 0.77911 0.79886 0.84136 0.87220 0.92968 0.95691 1.01424 1.06662 1.08439 1.10677 1.15901 1.22472 1.27315 1.43127 5.06120 5.11013 5.12948 5.89342 5.89661 5.91433 7.36850 8.64844 22.34341 22.46520 22.58199 22.63925 41.42384 191.60854 217.51785 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl S O C C C C H H H H H H H -0.055831 0.632518 -0.626169 -0.547554 -0.542051 -0.360039 -0.431869 0.261884 0.304054 0.268382 0.308415 0.260524 0.239515 0.288223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl S O C C C C -0.055831 0.632518 -0.626169 0.018383 0.034746 -0.099515 0.095868 0.00000 -6.01252736e-01 -1.07604554e+00 -9.53897632e-01 1.11555943e+02 1.54295856e+00 6.51360443e+01 -8.65369507e+00 4.31114757e+00 5.96047952e+01 -13.8781 -0.0032 -0.0030 -0.0017 2.4174 6.4495 46.4568 84.0816 94.5225 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 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 46.3174 83.9696 94.4916 149.5386 202.0606 217.0480 258.4237 330.9178 458.1389 498.5765 553.8922 616.1053 677.6647 776.9221 797.1287 925.2703 946.1826 956.8376 997.8875 1066.3150 1091.5270 1193.5277 1209.5348 1262.9131 1281.5109 1360.2435 1426.2055 1465.7911 1603.3664 3049.9438 3057.5694 3065.6188 3137.8824 3159.9417 3166.4141 3201.3845 3.6469 2.5808 5.6614 2.6744 7.4613 4.3625 3.6057 5.1059 3.8136 6.2555 4.3475 1.6923 5.6262 1.9439 2.2613 1.1572 1.2679 1.3167 1.2185 4.3460 1.0610 1.2410 1.2143 1.2040 1.1773 1.1457 1.1070 1.0950 4.8133 1.0567 1.0613 1.0559 1.1102 1.1120 1.0985 1.1138 0.0046 0.0107 0.0298 0.0352 0.1795 0.1211 0.1419 0.3294 0.4716 0.9162 0.7859 0.3785 1.5223 0.6913 0.8466 0.5837 0.6688 0.7103 0.7149 2.9115 0.7448 1.0416 1.0467 1.1314 1.1392 1.2490 1.3267 1.3862 7.2904 5.7915 5.8460 5.8467 6.4407 6.5420 6.4889 6.7255 1.1714 3.2743 8.4995 2.1751 0.8555 14.5958 0.6468 15.6436 3.5817 3.1427 11.4299 27.7743 50.3593 18.6148 26.1369 5.9723 0.6757 5.1229 91.4631 19.5815 1.9373 9.6662 15.1303 0.7177 10.9960 28.1532 7.7179 9.5247 17.7393 4.0781 4.5180 10.1150 1.1844 6.2661 3.8098 1.4621 17 16 8 6 6 6 6 1 1 1 1 1 1 1 -0.09 -0.01 0.10 -0.04 0.03 -0.06 0.13 -0.03 -0.01 0.01 0.02 -0.28 -0.05 0.01 0.01 0.01 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