Gaussian 09 GINC-KIMIK2080 CBGUSER 000078523 EM64L-G09RevD.01 11-Jun-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 165.55499999999995 0 1 AuxInfo=1/0/N:8,7,9,1,6,5,3,4,2/E:(7,8)/CRV:3.2,5.2,6.1,7.1,8.1/rA:13ClSO1O1O1N2CCC2HHHH/rB:;s2;s2;;s2;s2;s1s7;s5s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12141.inp" -scrdir="/scratch/" chk=000078523.chk nprocshared=4 mem=3GB #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 000078523 1 2 3 4 5 6 7 8 9 10 11 12 13 35 32 16 16 16 14 12 12 12 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 5 6 7 7 7 8 8 8 3 4 6 7 9 9 8 10 11 12 13 1.7802 1.4553 1.4552 1.6363 1.7649 1.1763 1.1737 1.5165 1.0956 1.0955 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 2 2 2 2 8 8 10 1 1 1 7 7 12 2 2 2 2 2 2 6 7 7 7 7 7 7 8 8 8 8 8 8 4 6 7 6 7 7 9 8 10 11 10 11 11 7 12 13 12 13 13 120.145 110.3737 106.9943 110.375 106.9911 99.888 114.1908 112.8131 107.1231 107.2902 110.452 110.4542 108.5361 111.5863 107.4408 107.5864 111.1351 111.101 107.8024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 5 5 9 9 6 6 3 3 -1 -2 180.1982 estimate D2E/DX2|estimate D2E/DX2 179.8593 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 4 7 3 3 3 4 4 4 6 6 6 2 2 2 10 10 10 11 11 11 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 8 10 11 8 10 11 8 10 11 1 12 13 1 12 13 1 12 13 67.5896 -67.5953 179.9987 -64.9915 56.7608 173.1387 64.9851 -173.2627 -56.8848 179.997 -58.2508 58.1271 178.706 58.8038 -61.2303 58.8537 -61.0485 178.9174 -61.2267 178.8711 58.837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 64 100 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= 2485 NPrTT= 12134 LenC2= 2264 LenP2D= 7649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.10D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00547 0.00835 0.02140 0.04355 0.04390 0.04653 0.05135 0.05470 0.06181 0.08198 0.08601 0.11399 0.11589 0.14007 0.15922 0.15994 0.16023 0.19233 0.19779 0.21538 0.22630 0.25774 0.27369 0.28430 0.31992 0.34180 0.34249 0.34322 0.34862 0.64691 0.93628 1.16485 1.19107 RFO step: Lambda=-2.73392530D-05 EMin= 5.47312862D-03 1 2 3 0.00297508 0.00000385 0.00000000 0.00000288 0.00000154 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 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 3.56378 3.06083 3.06079 3.70361 3.68614 2.28811 2.37016 2.86818 2.07850 2.07852 2.07692 2.07695 2.09673 1.92291 1.92458 1.92328 1.92513 1.60985 2.13034 1.90258 1.79158 1.79193 1.99962 1.99945 1.95309 1.85063 1.85410 1.85403 1.97507 1.97509 1.94373 3.24298 3.06040 1.17938 -1.17387 -3.13918 -1.17738 0.94972 2.97871 1.17901 -2.97708 -0.94809 -3.14052 -1.01342 1.01556 -3.13867 1.11890 -1.11314 1.14885 -0.87676 -3.10880 -1.14267 3.11491 0.88286 -0.00033 -0.00156 -0.00154 0.00133 -0.00114 0.00059 0.00188 0.00040 0.00001 0.00000 0.00001 0.00001 0.00006 0.00001 -0.00010 -0.00001 -0.00009 0.00014 0.00129 -0.00022 0.00020 0.00018 -0.00003 -0.00002 -0.00007 0.00002 0.00004 0.00004 -0.00006 -0.00006 0.00003 0.00020 -0.00002 0.00004 -0.00004 0.00000 0.00004 0.00001 0.00007 -0.00004 -0.00007 -0.00001 0.00000 -0.00004 0.00003 0.00000 -0.00003 0.00003 -0.00008 -0.00011 -0.00005 0.00007 0.00004 0.00010 0.00036 -0.00120 -0.00118 0.01119 0.00044 0.00044 0.00290 0.00116 0.00024 0.00024 0.00026 0.00026 0.00009 -0.00026 0.00068 -0.00044 0.00062 -0.00093 -0.00739 -0.00053 0.00085 0.00073 0.00018 0.00020 -0.00125 -0.00073 0.00073 0.00067 -0.00018 -0.00017 -0.00021 -0.00137 0.00079 -0.00017 0.00033 0.00013 -0.00058 -0.00016 -0.00095 0.00070 0.00112 0.00032 -0.00004 0.00038 -0.00041 0.00053 0.00019 0.00080 -0.00029 -0.00062 -0.00001 0.00120 0.00087 0.00147 -0.00161 -0.00216 -0.00213 -0.00226 -0.00553 0.00029 0.00045 0.00139 0.00002 0.00003 0.00004 0.00003 -0.00003 0.00042 -0.00081 0.00013 -0.00086 0.00149 0.00923 -0.00073 0.00231 0.00223 -0.00107 -0.00101 -0.00093 0.00056 0.00061 0.00061 -0.00065 -0.00064 -0.00026 0.00255 -0.00330 -0.00001 -0.00047 -0.00019 0.00073 0.00040 0.00103 -0.00079 -0.00112 -0.00049 -0.00020 -0.00052 0.00011 -0.00098 -0.00173 -0.00024 -0.00275 -0.00350 -0.00201 0.00073 -0.00002 0.00147 -0.00126 -0.00335 -0.00331 0.00893 -0.00509 0.00073 0.00335 0.00255 0.00027 0.00026 0.00030 0.00028 0.00006 0.00016 -0.00013 -0.00030 -0.00023 0.00056 0.00184 -0.00126 0.00316 0.00295 -0.00088 -0.00081 -0.00219 -0.00017 0.00134 0.00128 -0.00083 -0.00081 -0.00047 0.00118 -0.00251 -0.00018 -0.00014 -0.00006 0.00014 0.00024 0.00008 -0.00010 0.00000 -0.00016 -0.00024 -0.00015 -0.00030 -0.00045 -0.00153 0.00056 -0.00304 -0.00412 -0.00203 0.00192 0.00085 0.00294 3.56252 3.05748 3.05747 3.71254 3.68104 2.28884 2.37352 2.87073 2.07876 2.07878 2.07722 2.07723 2.09679 1.92307 1.92445 1.92298 1.92490 1.61041 2.13218 1.90133 1.79473 1.79489 1.99873 1.99864 1.95090 1.85046 1.85544 1.85531 1.97424 1.97427 1.94326 3.24416 3.05790 1.17920 -1.17401 -3.13924 -1.17723 0.94996 2.97879 1.17891 -2.97709 -0.94826 -3.14076 -1.01357 1.01526 -3.13913 1.11737 -1.11258 1.14581 -0.88088 -3.11083 -1.14074 3.11575 0.88580 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001878 0.000509 0.009524 0.002975 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.101407e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 2 2 2 2 5 6 7 7 7 8 8 8 3 4 6 7 9 9 8 10 11 12 13 1.8859 1.6197 1.6197 1.9599 1.9506 1.2108 1.2542 1.5178 1.0999 1.0999 1.0991 1.0991 -DE/DX = -0.0003|-DE/DX = -0.0016|-DE/DX = -0.0015|-DE/DX = 0.0013|-DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = 0.0019|-DE/DX = 0.0004|-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 3 3 3 4 4 6 2 2 2 2 8 8 10 1 1 1 7 7 12 2 2 2 2 2 2 6 7 7 7 7 7 7 8 8 8 8 8 8 4 6 7 6 7 7 9 8 10 11 10 11 11 7 12 13 12 13 13 120.1337 110.1744 110.27 110.1959 110.302 92.2376 122.0594 109.01 102.6498 102.6701 114.5698 114.5602 111.9036 106.0333 106.2323 106.2278 113.1633 113.1642 111.3674 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0013|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A20 5 9 6 3 -1 185.809 -DE/DX|=|0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 3 4 7 3 3 3 4 4 4 6 6 6 2 2 2 10 10 10 11 11 2 2 2 2 2 2 2 2 2 2 2 2 7 7 7 7 7 7 7 7 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 8 10 11 8 10 11 8 10 11 1 12 13 1 12 13 1 12 67.5735 -67.2581 -179.8617 -67.4587 54.4151 170.6674 67.552 -170.5741 -54.3218 -179.9386 -58.0648 58.1876 -179.8326 64.1083 -63.7784 65.8244 -50.2347 -178.1214 -65.4699 178.471 -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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 165.55499999999995 AuxInfo=1/0/N:8,7,9,1,6,5,3,4,2/E:(7,8)/CRV:3.2,5.2,6.1,7.1,8.1/rA:13ClSO1O1O1N2CCC2HHHH/rB:;s2;s2;;s2;s2;s1s7;s5s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 4.350387 0.000000 4.781674 1.455281 0.000000 4.801225 1.455240 2.522424 0.000000 7.576243 3.371303 3.727433 3.727553 0.000000 5.320698 1.636290 2.540340 2.540326 2.350027 0.000000 2.730396 1.764862 2.594981 2.594897 4.848290 2.604610 0.000000 1.780157 2.736767 3.156641 3.156496 6.085278 3.999530 1.516488 0.000000 6.438158 2.372586 2.962886 2.962928 1.176282 1.173750 3.708141 5.011061 0.000000 2.925780 2.335314 2.783846 3.498722 5.007320 2.743714 1.095607 2.158982 3.861151 0.000000 2.946522 2.337514 3.500094 2.787311 5.009331 2.745105 1.095455 2.158896 3.862935 1.778612 0.000000 2.352489 2.950251 2.832392 3.525069 6.247709 4.342353 2.166558 1.094307 5.247835 2.518559 3.074414 0.000000 2.354463 2.970294 3.556351 2.851689 6.265874 4.352594 2.166099 1.094263 5.262876 3.074198 2.504047 1.768369 0.000000 3.8753901 0.5050368 0.4940308 -14.08367 -10.08994 -9.98474 -9.96999 -9.20068 -7.97990 -7.02666 -7.01243 -7.01198 -5.99873 -5.99835 -5.99446 -1.14310 -1.09476 -1.00488 -0.99038 -0.83729 -0.78426 -0.70525 -0.61316 -0.55369 -0.50443 -0.49711 -0.48390 -0.48181 -0.46311 -0.43590 -0.42190 -0.40346 -0.38451 -0.36985 -0.33721 -0.32019 -0.30077 -0.29814 -0.28285 -0.28158 -0.27755 -0.11382 -0.04482 -0.03631 -0.01276 0.00958 0.05254 0.07513 0.07801 0.08340 0.09210 0.12510 0.16221 0.19056 0.19981 0.22250 0.23042 0.24755 0.26053 0.26994 0.27737 0.28281 0.37332 0.40644 0.47108 0.49808 0.51880 0.52010 0.53615 0.55916 0.57244 0.59112 0.64147 0.65104 0.67600 0.69807 0.70014 0.71490 0.74119 0.75549 0.78241 0.81009 0.83833 0.89386 0.90625 0.94100 0.96559 1.03241 1.03847 1.11015 1.21448 1.30698 1.42864 1.51229 1.57700 5.05278 5.08866 5.12456 5.87418 5.87661 5.88828 7.25204 8.66484 22.31911 22.46526 22.57591 31.44589 41.38861 41.46788 41.49040 191.50581 217.54376 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 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 -100.72050 -88.37714 -18.87703 -18.78930 -18.78921 -14.08367 -10.08994 -9.98474 -9.96999 -9.20068 -7.97990 -7.02666 -7.01243 -7.01198 -5.99873 -5.99835 -5.99446 -1.14310 -1.09476 -1.00488 -0.99038 -0.83729 -0.78426 -0.70525 -0.61316 -0.55369 -0.50443 -0.49711 -0.48390 -0.48181 -0.46311 -0.43590 -0.42190 -0.40346 -0.38451 -0.36985 -0.33721 -0.32019 -0.30077 -0.29814 -0.28285 -0.28158 -0.27755 -0.11382 -0.04482 -0.03631 -0.01276 0.00958 0.05254 0.07513 0.07801 0.08340 0.09210 0.12510 0.16221 0.19056 0.19981 0.22250 0.23042 0.24755 0.26053 0.26994 0.27737 0.28281 0.37332 0.40644 0.47108 0.49808 0.51880 0.52010 0.53615 0.55916 0.57244 0.59112 0.64147 0.65104 0.67600 0.69807 0.70014 0.71490 0.74119 0.75549 0.78241 0.81009 0.83833 0.89386 0.90625 0.94100 0.96559 1.03241 1.03847 1.11015 1.21448 1.30698 1.42864 1.51229 1.57700 5.05278 5.08866 5.12456 5.87418 5.87661 5.88828 7.25204 8.66484 22.31911 22.46526 22.57591 31.44589 41.38861 41.46788 41.49040 191.50581 217.54376 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11684 0.00000 0.00146 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00000 -0.00008 0.02278 0.01822 -0.01438 -0.01533 0.00095 0.00112 0.00008 0.00028 0.00010 0.00329 -0.00002 0.00509 0.00751 -0.00014 0.00026 0.00000 -0.00021 0.00037 0.00001 0.00000 0.00001 0.00000 -0.00159 0.00000 -0.00883 -0.00469 -0.00174 0.00339 0.00007 -0.00024 0.00441 -0.00165 -0.00015 0.00165 0.00000 0.00253 -0.00271 -0.00003 -0.00003 -0.00408 0.00296 -0.00020 0.00269 0.00600 -0.00490 0.01100 0.00021 -0.00911 0.00412 0.00018 0.00429 0.00197 -0.01005 0.00012 -0.00152 -0.00006 -0.00207 -0.00475 0.00184 -0.00006 0.00011 0.00241 0.00757 -0.00438 0.01413 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0.00296 0.01443 0.01258 -0.02218 0.00193 -0.01902 -0.04777 0.01515 0.04120 -0.02943 0.09373 0.06774 0.02529 -0.03911 0.01375 -0.05870 0.09325 0.03919 -0.04703 0.15685 0.02959 0.06870 -0.09705 0.04884 0.09784 -0.05208 -0.27907 0.19280 -0.96019 -0.60590 1.16421 1.19882 1.14207 0.16594 -0.06017 -0.33974 0.74510 0.38393 -0.59509 -1.11699 0.01173 0.74225 -0.32674 -0.00931 0.22961 -0.13866 0.31850 0.29840 0.25742 0.01034 0.12816 0.07564 -0.40537 -0.30176 -0.42328 0.47596 0.21421 0.23613 -0.12342 -0.13182 -0.91649 0.65957 -0.51733 -1.14554 0.04760 -0.81083 -0.30734 1.60307 -2.03231 0.50094 -0.26532 -0.30900 -0.06804 0.18027 0.03394 0.20562 0.07485 -0.20135 -0.01121 -0.07371 0.00481 -0.04667 0.02140 -0.14653 0.11834 0.01340 0.00153 -0.03964 -0.01793 0.00075 -0.00799 -0.00001 0.00000 0.00002 0.00000 0.00005 0.00002 0.00003 -0.00028 -0.00023 -0.00039 -0.00005 -0.00004 0.00004 0.00015 -0.00023 -0.00020 0.00016 0.00122 -0.00077 0.00026 0.00034 0.05376 0.00678 0.04353 0.12048 0.06235 -0.03176 0.05712 -0.01994 0.10408 0.01191 -0.08694 -0.05923 0.10444 -0.15461 0.00298 -0.01073 -0.01188 -0.04649 -0.02237 -0.01039 -0.04488 -0.11320 0.00696 -0.00865 0.00580 -0.00505 0.01257 0.00638 -0.01754 0.04026 -0.03764 -0.04467 -0.12321 0.07480 -0.06046 0.04558 -0.03657 0.00028 -0.10372 0.03212 -0.04652 0.03164 -0.01478 0.07261 -0.04635 0.11501 -0.01773 -0.07723 0.06414 -0.04178 0.05499 -0.04840 0.05369 0.05855 0.07838 -0.07429 0.14493 -0.13901 -0.00493 0.02493 0.13970 -0.01380 0.18499 -0.08536 0.14397 0.20408 0.04509 -0.09527 0.90433 0.26954 -0.82758 -0.57057 0.46356 -0.01922 0.00209 0.01373 0.00680 0.02785 0.03434 -0.02023 -0.00545 0.00284 0.00213 0.02997 -0.00194 0.01984 -0.00349 0.00064 -0.00103 -0.00247 -0.00118 0.00007 0.00609 0.00002 -0.00001 -0.00005 0.00049 -0.00021 -0.00031 -0.00046 0.00417 0.00042 0.00066 -0.00013 0.00047 -0.00036 -0.00202 0.00197 -0.00090 0.00028 -0.00646 0.00445 -0.01193 -0.00545 -0.02010 -0.01119 0.00298 0.01423 0.01211 -0.02249 0.00029 -0.01920 0.04897 0.01508 -0.04055 -0.02855 0.08941 -0.07249 0.02556 0.03739 0.01272 -0.05933 -0.09271 -0.03296 -0.04826 -0.15747 0.02699 -0.07037 -0.10391 0.04571 0.08160 -0.06418 0.15975 0.15860 -1.03392 -0.61221 -1.12102 1.15506 -1.18047 0.15336 -0.05974 0.33617 -0.74521 0.40166 -0.48993 1.18305 -0.06572 0.73773 -0.32066 -0.01354 -0.22854 -0.14033 0.33667 -0.27858 0.25970 0.01273 0.12672 -0.02620 -0.44709 0.31096 0.61928 -0.01866 0.17415 -0.23287 0.12844 -0.13096 -0.89837 0.65645 -0.51714 -1.15661 0.03401 -0.79075 -1.39481 -0.88358 1.97493 0.54810 -0.33808 0.31800 -0.10278 0.20590 0.03391 -0.19577 0.08790 0.19949 -0.00422 -0.07588 0.01765 -0.05491 0.02153 -0.14802 0.11634 0.01271 0.00084 0.03971 -0.01976 0.00329 -0.00954 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74382 1.22404 0.97390 1.01188 1.08685 0.91955 1.78753 1.79709 1.80363 0.22840 0.22767 0.22729 0.73166 0.85283 0.93449 0.63810 0.82458 0.96081 0.74093 1.22755 0.97476 1.00677 1.16797 0.38190 1.79977 1.79844 1.80132 0.20877 0.20862 0.20675 0.74514 0.72980 0.77162 0.51744 0.41454 0.22828 1.13258 0.85901 0.96045 1.02253 1.22728 1.16603 1.00314 0.46669 0.39295 0.29408 1.13258 0.85901 0.96041 1.02251 1.22755 1.15553 1.01344 0.46672 0.38586 0.30132 1.13261 0.85899 0.99988 0.81539 1.07917 1.09986 1.18528 0.19241 0.32880 0.37184 1.15944 0.83038 0.86663 0.72746 0.96802 1.02052 1.09672 -0.00041 0.24675 0.32274 1.17415 0.81409 0.72987 0.67619 0.83385 0.91255 0.99453 0.02545 0.12918 0.23711 1.17423 0.81422 0.72024 0.78581 0.77151 0.88886 1.01175 0.03641 0.12609 0.26895 1.17440 0.81425 0.79978 0.13070 0.95558 0.80568 0.82620 0.03287 0.14457 0.11220 0.50283 0.20567 0.50304 0.20522 0.50882 0.19389 0.50894 0.19371 -0.8856 -2.3745 0.0832 2.5357 -72.6620 -68.8901 -70.4615 -4.3196 -0.0364 -0.0413 -1.9908 1.7811 0.2097 -4.3196 -0.0364 -0.0413 105.5906 1.1025 0.6894 29.5955 6.7898 0.2536 30.2058 -7.5101 -0.3052 -0.0609 -2476.1062 -258.1747 -194.8934 -83.1519 0.3148 -57.6293 -0.2469 -0.3377 0.1050 -399.7697 -399.0625 -78.2861 0.1249 -0.1908 -23.7231 0 0 0 0 0 0 0 0 0 0 0 0 0 165.55499999999995 AuxInfo=1/0/N:8,7,9,1,6,5,3,4,2/E:(7,8)/CRV:3.2,5.2,6.1,7.1,8.1/rA:13ClSO1O1O1N2CCC2HHHH/rB:;s2;s2;;s2;s2;s1s7;s5s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 4.530144 0.000000 5.143988 1.619723 0.000000 5.142424 1.619698 2.807308 0.000000 7.958422 3.935076 4.422931 4.420366 0.000000 5.501150 1.959864 2.941796 2.942156 2.460685 0.000000 2.727870 1.950620 2.935571 2.936115 5.255798 2.818601 0.000000 1.885870 2.835012 3.425366 3.426964 6.591868 4.227655 1.517776 0.000000 6.747810 2.832619 3.513908 3.512004 1.210815 1.254237 4.046267 5.400639 0.000000 3.005114 2.440156 3.023176 3.775905 5.201658 2.812005 1.099894 2.213974 4.019433 0.000000 3.001583 2.440466 3.775864 3.023471 5.201795 2.813672 1.099904 2.213867 4.019849 1.822679 0.000000 2.433762 3.078867 3.109691 3.845412 6.882350 4.629574 2.196337 1.099058 5.728700 2.554271 3.136517 0.000000 2.433710 3.075754 3.839142 3.108475 6.880109 4.628975 2.196361 1.099075 5.726864 3.136551 2.556012 1.815521 0.000000 2.4689881 0.4575324 0.4295468 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= 111 111 111 111 111 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 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= 2485 NPrTT= 12134 LenC2= 2217 LenP2D= 7343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.69D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1253.87340935809 -1253.68944465975 0.183964698340 -1254.12613605974 -0.436691399993 -1253.81772850460 0.308407555149 -1254.30900866328 -0.491280158682 -1254.33379536834 -0.024786705061 -1254.34742447661 -0.013629108270 -1254.34820273516 -0.000778258552 -1254.34821684848 -0.000014113319 -1254.34821818750 -0.000001339017 -1254.34816963631 0.000048551186 -1254.34816881728 0.000000819030 -1254.34816985552 -0.000001038238 -1254.34816985418 0.000000001341 -1254.34816986118 -0.000000007002 -1254.34816986191 -0.000000000729 -1254.34816986207 -0.000000000160 -1254.34816986208 -0.000000000016 -1254.34816986208 0.000000000001 -1254.34816986 19 1.252476720825e+03 -4.234474399693e+03 1.093961019359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482418. IVT= 58932 IEndB= 58932 NGot= 402653184 MDV= 381106963 LenX= 381106963 LenY= 381093526 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.48414837e-01 -9.34216421e-01 3.27382913e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 17 16 8 8 8 7 6 6 6 1 1 1 1 -0.027461120 -0.021584054 -0.000046919 -0.095131621 -0.063310896 0.001750950 0.014945246 0.085238865 -0.150749269 0.016054459 0.091304012 0.147172363 0.048633758 0.009375955 -0.000363915 -0.063390523 -0.098917174 0.002213736 -0.042257164 -0.040144680 0.000700329 0.024387971 0.029006344 0.000007477 0.121302670 0.010755288 -0.000668917 0.000981266 -0.002991295 -0.003741478 0.001154408 -0.002926583 0.003837645 0.000500083 0.002104747 -0.004429121 0.000280567 0.002089471 0.004317118 0.150749269 0.053294298 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1254.45273263286 -1254.45304373711 -0.000311104253 -1254.45251165859 0.000532078519 -1254.45319749599 -0.000685837391 -1254.45322828540 -0.000030789419 -1254.45322983094 -0.000001545532 -1254.45330023866 -0.000070407727 -1254.45330001171 0.000000226956 -1254.45329999325 0.000000018456 -1254.45330024409 -0.000000250840 -1254.45330033608 -0.000000091984 -1254.45330034703 -0.000000010953 -1254.45330034718 -0.000000000154 -1254.45330034719 -0.000000000011 -1254.45330034722 -0.000000000026 -1254.45330035 15 1.250395375029e+03 -4.129688027462e+03 1.043497169517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22482418. IVT= 58932 IEndB= 58932 NGot= 402653184 MDV= 381106963 LenX= 381106963 LenY= 381093526 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 -100.730770 -88.343686 -18.858314 -18.819375 -18.819348 -14.071478 -10.067160 -10.006729 -10.004383 -9.209074 -7.934569 -7.035436 -7.021200 -7.020502 -5.954351 -5.953434 -5.951272 -1.054164 -1.022434 -0.931142 -0.890983 -0.826128 -0.757197 -0.674028 -0.604140 -0.526963 -0.496286 -0.483649 -0.467357 -0.446900 -0.436914 -0.429077 -0.424402 -0.399204 -0.398073 -0.350502 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 0.74385 1.22400 0.97436 1.01193 1.09059 0.92421 1.78938 1.79375 1.80364 0.22880 0.22820 0.22749 0.74798 0.80683 0.93221 0.72171 0.78226 0.97147 0.74112 1.22725 0.97884 1.00480 1.16610 0.57762 1.79719 1.79552 1.79618 0.21046 0.20990 0.20783 0.68635 0.67308 0.70345 0.57632 0.44624 0.23291 1.13292 0.85883 0.98724 1.01762 1.19461 1.13643 0.91192 0.48808 0.43006 0.32286 1.13292 0.85883 0.98724 1.01762 1.19454 1.12520 0.92323 0.48802 0.42423 0.32874 1.13267 0.85896 1.00153 0.82988 1.05225 1.09397 1.19243 0.19989 0.35630 0.39532 1.16004 0.83010 0.89523 0.80191 0.91574 0.88344 1.04006 0.08301 0.30133 0.37941 1.17446 0.81403 0.74158 0.72134 0.76243 0.84787 0.99877 0.04003 0.12344 0.24843 1.17438 0.81418 0.72728 0.79103 0.75191 0.85047 1.00633 0.05354 0.12703 0.26086 1.17460 0.81435 0.81187 0.17149 0.93114 0.76423 0.80008 0.03235 0.14431 0.14424 0.50024 0.18951 0.50021 0.18955 0.50527 0.19671 0.50526 0.19680 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O O O N C C C H H H H -0.002653 0.968834 -0.480569 -0.480574 -0.113204 -0.290282 -0.472368 -0.556997 0.211354 0.310257 0.310246 0.298015 0.297942 0.00000 -1.05931951e+00 -5.99199857e-01 1.00474692e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6925 -1.5230 0.0255 3.0935 -74.3057 -70.8594 -70.5869 -3.0326 0.0552 0.0050 -2.3883 1.0579 1.3305 -3.0326 0.0552 0.0050 81.2136 -3.8866 -0.7762 26.4518 18.7564 -0.7701 27.7025 -8.5545 -0.5721 -0.0471 -2749.9207 -398.2780 -220.4890 -62.4561 4.5608 -62.7561 1.3621 4.1930 1.8973 -459.2946 -437.8499 -109.6399 0.4583 1.0691 -26.0858 0 -1254.4533003 6.478E-9 6.757E-4 -1.7756755,0.7865132,0.9891623,-2.2546974,0.0410343,0.003707 C01 [X(C3H4Cl1N1O3S1)] -1.0593195 -0.5991999 0.0100475 @ 0.000257030 0.000202372 -0.000005356 -0.001769823 0.001685673 -0.000052084 -0.000158551 -0.000759624 0.001359844 -0.000154735 -0.000790895 -0.001316425 0.000593489 -0.000066498 0.000038108 -0.000781645 -0.000560574 0.000051545 0.001621101 0.000718760 -0.000018074 -0.000743371 -0.000084440 -0.000000163 0.001331226 -0.000147168 -0.000074769 -0.000173424 -0.000137209 0.000057421 -0.000148306 -0.000115244 -0.000044761 0.000066708 0.000032377 -0.000000162 0.000060303 0.000022471 0.000004877 165.55499999999995 AuxInfo=1/0/N:8,7,9,1,6,5,3,4,2/E:(7,8)/CRV:3.2,5.2,6.1,7.1,8.1/rA:13ClSO1O1O1N2CCC2HHHH/rB:;s2;s2;;s2;s2;s1s7;s5s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000078523 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C3H4ClNO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 165.55499999999995 0 1 AuxInfo=1/0/N:8,7,9,1,6,5,3,4,2/E:(7,8)/CRV:3.2,5.2,6.1,7.1,8.1/rA:13ClSO1O1O1N2CCC2HHHH/rB:;s2;s2;;s2;s2;s1s7;s5s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21893.inp" -scrdir="/scratch/" chk=000078523-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 000078523 1 2 3 4 5 6 7 8 9 10 11 12 13 35 32 16 16 16 14 12 12 12 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001783 0.000677 0.022597 0.007851 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.723245e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.3422197287 114 256 114 43 43 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 0 165.55499999999995 AuxInfo=1/0/N:8,7,9,1,6,5,3,4,2/E:(7,8)/CRV:3.2,5.2,6.1,7.1,8.1/rA:13ClSO1O1O1N2CCC2HHHH/rB:;s2;s2;;s2;s2;s1s7;s5s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;; 0.000000 4.530144 0.000000 5.143988 1.619722 0.000000 5.142424 1.619697 2.807308 0.000000 7.958422 3.935076 4.422931 4.420365 0.000000 5.501150 1.959864 2.941797 2.942155 2.460685 0.000000 2.727870 1.950620 2.935571 2.936115 5.255797 2.818601 0.000000 1.885870 2.835012 3.425366 3.426964 6.591868 4.227655 1.517776 0.000000 6.747810 2.832619 3.513909 3.512004 1.210815 1.254237 4.046267 5.400639 0.000000 3.005114 2.440156 3.023177 3.775904 5.201658 2.812005 1.099894 2.213974 4.019434 0.000000 3.001584 2.440467 3.775865 3.023470 5.201795 2.813672 1.099904 2.213868 4.019849 1.822679 0.000000 2.433761 3.078867 3.109690 3.845411 6.882350 4.629574 2.196337 1.099057 5.728700 2.554271 3.136517 0.000000 2.433710 3.075753 3.839142 3.108474 6.880109 4.628974 2.196360 1.099075 5.726863 3.136551 2.556011 1.815522 0.000000 C3H4ClNO3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 165.55499999999995 AuxInfo=1/0/N:8,7,9,1,6,5,3,4,2/E:(7,8)/CRV:3.2,5.2,6.1,7.1,8.1/rA:13ClSO1O1O1N2CCC2HHHH/rB:;s2;s2;;s2;s2;s1s7;s5s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;; 2.4689886 0.4575324 0.4295468 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= 2485 NPrTT= 12134 LenC2= 2217 LenP2D= 7343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 6.69D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -1253.93721532283 -1254.03166695597 -0.094451633133 -1253.73596184912 0.295705106847 -1253.67900095392 0.056960895202 -1254.43962644691 -0.760625492987 -1254.41157901951 0.028047427393 -1254.44151709143 -0.029938071915 -1254.45267890274 -0.011161811307 -1254.45316840805 -0.000489505311 -1254.45328347423 -0.000115066188 -1254.45329040330 -0.000006929063 -1254.45329220366 -0.000001800366 -1254.45329208426 0.000000119401 -1254.45329208197 0.000000002293 -1254.45329225520 -0.000000173231 -1254.45329232923 -0.000000074034 -1254.45329234339 -0.000000014156 -1254.45329234368 -0.000000000286 -1254.45329234378 -0.000000000103 -1254.45329234378 0.000000000002 -1254.45329234377 0.000000000007 -1254.45329234 21 1.250395510342e+03 -4.129688391731e+03 1.043497369317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22482602. IVT= 59116 IEndB= 59116 NGot= 939524096 MDV= 917977691 LenX= 917977691 LenY= 917964254 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= 6555 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22451414. 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= 6555 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= 7.27D-15 2.38D-09 XBig12= 4.40D+02 1.38D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.27D-15 2.38D-09 XBig12= 2.79D+02 3.62D+00. 39 vectors produced by pass 2 Test12= 7.27D-15 2.38D-09 XBig12= 1.53D+00 3.25D-01. 39 vectors produced by pass 3 Test12= 7.27D-15 2.38D-09 XBig12= 3.33D-03 1.19D-02. 35 vectors produced by pass 4 Test12= 7.27D-15 2.38D-09 XBig12= 1.17D-06 1.82D-04. 10 vectors produced by pass 5 Test12= 7.27D-15 2.38D-09 XBig12= 1.36D-10 3.08D-06. 3 vectors produced by pass 6 Test12= 7.27D-15 2.38D-09 XBig12= 4.75D-14 4.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 204 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 147.163 -3.721 71.294 0.014 -0.010 60.923 308.729 -21.738 177.593 0.090 -0.087 178.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT244.700S 2017-06-13T09:49:01.000+02:00 -100.73076 -88.34368 -18.85831 -18.81937 -18.81935 -14.07148 -10.06716 -10.00673 -10.00438 -9.20907 -7.93456 -7.03543 -7.02119 -7.02049 -5.95435 -5.95343 -5.95127 -1.05416 -1.02243 -0.93114 -0.89098 -0.82613 -0.75720 -0.67403 -0.60414 -0.52696 -0.49629 -0.48365 -0.46736 -0.44690 -0.43691 -0.42908 -0.42440 -0.39920 -0.39807 -0.35050 -0.30314 -0.30120 -0.29493 -0.29161 -0.28700 -0.28265 -0.27563 -0.17880 -0.10316 -0.08558 -0.04952 -0.04377 -0.01430 0.00594 0.05709 0.06352 0.07305 0.10572 0.14727 0.17662 0.19648 0.22523 0.22634 0.24139 0.24225 0.26179 0.26243 0.27014 0.36056 0.39694 0.44059 0.45990 0.50506 0.53150 0.53960 0.55946 0.58667 0.59502 0.64062 0.64483 0.66585 0.69360 0.69787 0.70382 0.71825 0.73613 0.74004 0.78119 0.82043 0.82743 0.87934 0.90156 0.94438 0.99252 1.02896 1.09630 1.17600 1.25092 1.30681 1.44062 1.53290 5.01602 5.03622 5.08836 5.86183 5.86561 5.88164 7.21717 8.62047 22.29546 22.42804 22.54069 31.41838 41.35688 41.37558 41.40338 191.43747 217.48907 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl S O O O N C C C H H H H -0.002664 0.969048 -0.480618 -0.480616 -0.113206 -0.290336 -0.472461 -0.556975 0.211348 0.310270 0.310257 0.298013 0.297941 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl S O O O N C C C -0.002664 0.969048 -0.480618 -0.480616 -0.113206 -0.290336 0.148066 0.038978 0.211348 0.00000 -1.09309418e+00 -5.35065543e-01 -2.69654691e-03 1.47162978e+02 -3.72050534e+00 7.12940030e+01 1.37975942e-02 -9.53911564e-03 6.09228905e+01 -9.3532 -8.7843 -0.0032 -0.0029 -0.0023 11.7642 26.9592 47.7751 56.3503 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 25.8659 47.6799 56.3060 72.6063 128.7452 183.7051 203.1458 239.4743 262.3774 263.4402 365.8280 448.1978 531.0731 564.0826 604.6862 687.6702 789.9120 832.4496 922.0615 999.8023 1066.4976 1114.2273 1234.5376 1237.7775 1259.5399 1296.8437 1413.0736 1470.5745 2111.2929 3072.4429 3078.6665 3155.0288 3177.8464 8.0299 4.1392 15.7585 3.5128 12.3625 15.7392 5.8309 5.5302 6.0699 13.8360 11.6032 18.7174 12.6689 7.9082 12.6021 6.5995 1.1425 18.2452 2.8132 1.9598 4.2034 1.1028 1.7905 2.6796 1.1968 1.1874 1.1075 1.0972 12.7193 1.0592 1.0541 1.1127 1.1121 0.0032 0.0055 0.0294 0.0109 0.1207 0.3129 0.1418 0.1869 0.2462 0.5657 0.9149 2.2153 2.1052 1.4826 2.7149 1.8387 0.4200 7.4493 1.4092 1.1542 2.8169 0.8066 1.6078 2.4188 1.1186 1.1766 1.3029 1.3981 33.4049 5.8911 5.8866 6.5256 6.6172 0.1603 1.1782 1.2140 7.0174 6.4551 4.3274 2.5955 25.5120 4.8756 5.0869 43.5600 214.3828 12.6918 3.7797 13.6878 9.8579 3.2369 60.8764 52.1728 27.7444 8.9379 9.7442 22.3614 31.9311 0.5353 4.8849 9.2964 10.3690 1094.1244 4.3314 5.6100 1.5094 0.2427 17 16 8 8 8 7 6 6 6 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.14 0.02 -0.15 0.05 -0.02 0.15 0.05 0.00 0.00 -0.43 0.00 0.00 0.35 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 -0.07 0.09 -0.19 0.35 -0.09 0.19 0.35 0.13 -0.16 -0.24 -0.13 0.16 -0.24 0.00 0.00 0.05 0.00 0.00 -0.03 0.23 -0.01 -0.02 -0.23 0.01 -0.02 0.00 0.00 -0.10 0.00 0.00 0.18 0.00 0.00 -0.23 0.00 0.00 0.14 0.00 0.00 0.03 -0.07 0.25 -0.40 0.07 -0.25 -0.40 -0.12 0.23 0.30 0.11 -0.23 0.30 -0.14 0.29 0.00 -0.01 -0.26 0.00 -0.06 -0.26 0.00 -0.06 -0.26 0.00 0.16 0.57 0.00 0.16 -0.14 0.00 -0.05 -0.19 0.00 0.08 -0.01 0.00 0.15 0.20 0.00 -0.12 -0.20 -0.01 -0.12 -0.20 0.00 0.19 0.01 0.00 0.20 0.01 0.00 0.00 0.00 0.13 0.00 0.00 0.01 0.09 0.07 0.06 -0.09 -0.07 0.06 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.34 0.00 0.00 -0.01 0.11 -0.12 0.00 -0.11 0.12 0.00 -0.05 -0.30 -0.54 0.05 0.30 -0.54 0.02 -0.12 0.00 0.06 0.00 0.00 0.36 -0.06 0.00 0.36 -0.06 0.00 -0.24 0.39 0.00 -0.25 -0.29 0.00 -0.09 0.20 0.00 -0.14 0.12 0.00 -0.26 -0.03 0.00 -0.09 0.18 0.01 -0.09 0.18 -0.01 -0.23 0.10 -0.01 -0.23 0.10 0.00 0.47 0.07 0.00 -0.10 -0.07 0.00 -0.30 -0.05 -0.02 -0.29 -0.05 0.02 -0.22 0.12 0.00 -0.22 -0.17 0.00 0.15 0.05 0.00 0.27 0.17 0.00 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