Gaussian 09 GINC-KIMIK2034 CBGUSER 000093697 EM64L-G09RevD.01 30-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 111.50590000000001 0 1 AuxInfo=1/0/N:6,5,4,3,7,1,2/CRV:5.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23801.inp" -scrdir="/scratch/" chk=000093697.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 000093697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 4 5 7 8 6 9 10 11 12 13 14 15 16 1.7416 1.2281 1.5362 1.5275 1.5266 1.0967 1.5232 1.0971 1.0967 1.095 1.0956 1.0958 1.0949 1.0941 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 3 3 110.6494 111.2816 108.6679 108.284 108.0216 109.8806 112.5104 110.3446 109.3862 108.6549 108.8174 106.961 110.7926 110.7829 111.5761 107.9946 108.0385 107.5067 109.9879 111.6543 111.0067 107.5992 107.9734 108.4842 125.3347 112.5294 122.1228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 5 5 8 8 3 3 3 9 9 9 10 10 10 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 1 2 1 2 1 2 14 15 16 14 15 16 14 15 16 179.1953 -59.2742 58.1328 -60.3675 61.1631 178.5701 60.7512 -177.7182 -60.3112 -60.8458 179.3155 59.5747 176.945 57.1063 -62.6345 57.9906 -61.848 178.4111 118.7066 -60.046 -119.4716 61.7758 -1.6996 179.5477 -175.8396 64.7819 -56.4068 61.6727 -57.7058 -178.8946 -54.4522 -173.8307 64.9806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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 16 16 16 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= 10043 LenC2= 2027 LenP2D= 7273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.16D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00337 0.00390 0.00445 0.03387 0.04112 0.04514 0.04874 0.05155 0.05516 0.05532 0.05625 0.05810 0.06228 0.08355 0.09479 0.12359 0.15339 0.15883 0.16004 0.16016 0.16085 0.16297 0.16723 0.19131 0.22686 0.24415 0.24990 0.29064 0.29598 0.30131 0.33433 0.33995 0.34035 0.34168 0.34208 0.34250 0.34287 0.34354 0.34779 0.35927 0.91225 RFO step: Lambda=-2.30525732D-07. 1 2 3 0.00142237 0.00000112 0.00000000 0.00000084 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 3.65475 2.31055 2.93173 2.94445 2.87427 2.09111 2.91662 2.09162 2.09268 2.08638 2.08362 2.08719 2.08732 2.08688 2.09029 1.95647 1.93930 1.91908 1.89572 1.88571 1.86446 1.98995 1.90418 1.86775 1.91858 1.91468 1.86397 1.90047 1.94449 1.93421 1.89485 1.89023 1.89843 1.93078 1.94437 1.94168 1.87641 1.88017 1.88781 2.07685 1.93435 2.27169 3.00965 -1.12138 0.88926 -1.14872 1.00344 3.01408 0.91172 3.06388 -1.20867 -1.04254 -3.13192 1.03487 3.09106 1.00169 -1.11471 1.07470 -1.01468 -3.13108 2.81713 -0.35145 -1.30618 1.80843 0.72392 -2.44466 -3.08488 1.11217 -0.99578 1.05398 -1.03216 -3.14010 -0.99068 -3.07682 1.09842 0.00001 0.00010 -0.00005 -0.00003 0.00002 0.00000 -0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00004 -0.00009 0.00000 0.00004 -0.00002 0.00002 -0.00016 0.00003 0.00005 0.00004 0.00007 -0.00001 0.00002 0.00000 0.00004 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00004 -0.00003 -0.00002 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00033 -0.00011 -0.00019 0.00021 0.00007 -0.00003 0.00008 0.00000 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00013 0.00001 -0.00007 0.00012 0.00009 -0.00001 0.00002 -0.00012 -0.00002 0.00001 0.00016 -0.00005 -0.00001 0.00003 -0.00002 -0.00002 -0.00008 0.00009 -0.00006 0.00008 -0.00002 0.00002 0.00000 -0.00002 -0.00024 0.00006 0.00018 0.00058 0.00052 0.00038 0.00065 0.00058 0.00045 0.00060 0.00053 0.00040 0.00046 0.00047 0.00035 0.00045 0.00046 0.00034 0.00035 0.00037 0.00024 0.00107 0.00109 0.00099 0.00101 0.00115 0.00117 -0.00016 -0.00020 -0.00021 -0.00002 -0.00006 -0.00008 -0.00006 -0.00010 -0.00011 -0.00038 0.00025 0.00014 -0.00021 0.00002 0.00003 -0.00016 -0.00011 -0.00008 0.00000 0.00002 0.00003 0.00002 0.00006 0.00000 0.00032 -0.00062 -0.00013 0.00032 0.00001 0.00011 -0.00064 -0.00033 0.00036 -0.00014 0.00046 0.00036 0.00011 0.00005 0.00016 -0.00014 0.00009 -0.00028 0.00015 -0.00007 0.00007 -0.00008 -0.00001 -0.00007 0.00024 0.00017 -0.00041 0.00115 0.00027 0.00072 0.00135 0.00046 0.00091 0.00102 0.00013 0.00058 -0.00222 -0.00215 -0.00194 -0.00188 -0.00181 -0.00160 -0.00217 -0.00211 -0.00189 0.00000 0.00001 0.00022 0.00023 0.00045 0.00046 -0.00025 -0.00020 -0.00011 0.00075 0.00080 0.00089 0.00012 0.00017 0.00026 -0.00005 0.00014 -0.00004 -0.00001 0.00009 0.00000 -0.00008 -0.00011 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00009 -0.00001 0.00019 -0.00061 -0.00020 0.00044 0.00010 0.00010 -0.00062 -0.00045 0.00034 -0.00013 0.00062 0.00031 0.00010 0.00008 0.00014 -0.00016 0.00001 -0.00019 0.00010 0.00001 0.00004 -0.00007 -0.00001 -0.00009 -0.00001 0.00023 -0.00022 0.00173 0.00078 0.00110 0.00199 0.00104 0.00136 0.00161 0.00066 0.00098 -0.00176 -0.00168 -0.00159 -0.00142 -0.00135 -0.00126 -0.00182 -0.00174 -0.00165 0.00107 0.00110 0.00121 0.00124 0.00160 0.00163 -0.00041 -0.00040 -0.00032 0.00073 0.00074 0.00081 0.00006 0.00007 0.00014 3.65470 2.31069 2.93168 2.94444 2.87437 2.09111 2.91654 2.09151 2.09266 2.08637 2.08362 2.08720 2.08733 2.08697 2.09028 1.95666 1.93869 1.91888 1.89616 1.88581 1.86456 1.98933 1.90373 1.86810 1.91845 1.91530 1.86428 1.90057 1.94457 1.93435 1.89469 1.89024 1.89824 1.93087 1.94439 1.94172 1.87634 1.88016 1.88772 2.07684 1.93458 2.27146 3.01138 -1.12060 0.89036 -1.14672 1.00448 3.01544 0.91334 3.06454 -1.20768 -1.04430 -3.13360 1.03327 3.08964 1.00034 -1.11597 1.07288 -1.01642 -3.13274 2.81821 -0.35034 -1.30497 1.80967 0.72552 -2.44303 -3.08529 1.11177 -0.99610 1.05471 -1.03142 -3.13928 -0.99062 -3.07675 1.09856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000035 0.005347 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.210321e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 4 5 7 8 6 9 10 11 12 13 14 15 16 1.934 1.2227 1.5514 1.5581 1.521 1.1066 1.5434 1.1068 1.1074 1.1041 1.1026 1.1045 1.1046 1.1043 1.1061 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A22 A23 A24 A25 A26 A27 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 11 11 12 4 4 4 14 14 15 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 7 8 7 8 8 6 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 2 3 3 112.0974 111.1135 109.9552 108.6168 108.0431 106.8257 114.0158 109.1017 107.0143 109.9265 109.7034 106.7974 108.8889 111.4112 110.822 108.5668 108.3021 108.7719 110.6255 111.4044 111.2501 107.5102 107.7256 108.1635 118.9946 110.8303 130.1581 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 5 5 8 8 3 3 3 9 9 9 10 10 3 3 3 3 3 3 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 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 10 6 9 10 6 9 10 11 12 13 11 12 13 11 12 13 1 2 1 2 1 2 14 15 16 14 15 16 14 15 172.4402 -64.2505 50.9508 -65.8166 57.4928 172.6941 52.2379 175.5473 -69.2514 -59.7331 -179.4456 59.2936 177.105 57.3925 -63.8684 61.5756 -58.1369 -179.3978 161.4098 -20.1364 -74.8386 103.6153 41.4774 -140.0687 -176.7506 63.7224 -57.0538 60.3887 -59.1383 -179.9144 -56.7621 -176.2891 -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|-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 0 0 111.50590000000001 AuxInfo=1/0/N:6,5,4,3,7,1,2/CRV:5.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.648661 0.000000 2.720462 2.415071 0.000000 3.797271 3.022611 1.536179 0.000000 3.759366 2.971209 1.527526 2.519564 0.000000 3.793897 3.566827 2.543922 1.523171 3.887211 0.000000 1.741576 1.228121 1.526583 2.528364 2.475267 3.028399 0.000000 2.631228 3.287316 1.096706 2.154325 2.138377 2.780924 2.161455 0.000000 4.329432 2.814169 2.176076 1.097089 2.762626 2.143056 2.789133 3.069238 0.000000 4.643895 4.028085 2.163591 1.096729 2.738657 2.144882 3.472701 2.480566 1.763072 0.000000 4.608379 4.003732 2.172537 2.778881 1.095009 4.193219 3.442289 2.468040 3.125461 2.544372 0.000000 3.631769 3.238323 2.172840 3.478775 1.095573 4.706325 2.697141 2.493260 3.767907 3.751029 1.772158 0.000000 4.305903 2.773539 2.182900 2.780816 1.095758 4.207795 2.754409 3.066330 2.572033 3.093571 1.772800 1.767263 0.000000 4.870085 4.412350 3.487616 2.158471 4.673363 1.094904 4.040226 3.755555 2.485818 2.441768 4.838320 5.592146 4.875221 0.000000 3.394388 3.087962 2.853718 2.178772 4.253837 1.094115 2.745566 3.217781 2.484671 3.067938 4.791286 4.957463 4.457728 1.766443 0.000000 3.675343 4.174068 2.778807 2.171035 4.192908 1.094552 3.361485 2.567402 3.063536 2.524725 4.401588 4.881426 4.751097 1.771008 1.776088 0.000000 2.5433043 1.6121408 1.3135335 -9.89666 -9.88574 -9.20193 -7.02604 -7.01565 -7.01288 -1.00698 -0.81273 -0.75187 -0.67750 -0.59682 -0.56204 -0.48836 -0.46390 -0.42724 -0.40987 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0.15309 0.24795 0.76881 -0.36701 -0.56690 0.69584 0.28328 0.56503 1.35703 1.06703 -0.83818 0.48783 0.34837 -0.04208 -0.05030 0.07508 -0.34453 -0.24745 0.19795 0.36208 -0.24614 -0.03314 0.69998 0.18819 0.75843 0.61270 -0.26842 0.04422 -0.14220 0.07881 0.04518 0.19445 0.19822 -0.12875 -1.09164 -0.32251 -0.71864 -0.81280 0.81208 0.80353 -0.50866 -0.68952 1.41319 -1.03294 -0.87222 -0.32817 0.07670 -0.06174 -0.09533 -0.02511 -0.01022 -0.01006 -0.04323 -0.01610 -0.08688 0.07508 -0.08873 0.07155 -0.00015 -0.00933 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|15 H 1S|2S|16 H 1S|2S 0.74385 1.22400 0.97463 1.01030 1.09375 0.90174 1.79755 1.79535 1.79554 0.22743 0.22772 0.22732 0.86004 0.83046 0.83709 0.83360 0.81285 0.78392 1.13256 0.85909 0.98437 0.84169 1.20727 1.09135 1.07170 0.38075 0.36033 0.18331 1.17431 0.81412 0.73165 0.53443 0.84569 0.87486 0.91777 0.01281 0.02241 0.16075 1.17427 0.81426 0.72741 0.60512 0.86513 0.88179 0.92623 0.12758 0.06676 0.18823 1.17421 0.81431 0.72626 0.69425 0.93327 0.85145 0.94160 0.22994 0.11258 0.23121 1.17420 0.81435 0.72504 0.68062 0.92973 0.87246 0.92723 0.22958 0.12107 0.21792 1.17471 0.81374 0.80309 0.49278 0.84088 0.75026 0.86258 0.13535 0.15984 0.06112 0.51732 0.23415 0.51516 0.25786 0.51721 0.26920 0.51340 0.26112 0.51440 0.25808 0.51126 0.24927 0.51472 0.26167 0.51567 0.25190 0.51478 0.27208 -2.2247 0.9417 -1.6598 2.9310 -51.1782 -49.0836 -52.7414 0.9723 -1.8044 -0.9043 -0.1771 1.9175 -1.7404 0.9723 -1.8044 -0.9043 -28.5778 20.1731 16.2853 -7.3862 8.3277 4.8010 -12.3691 6.0998 7.6266 0.3164 -652.3852 -468.1224 -222.6875 32.4290 30.6654 24.7210 -16.3022 29.6213 -12.1741 -184.2903 -148.9334 -110.1606 -7.6454 11.7849 7.9176 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:6,5,4,3,7,1,2/CRV:5.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.743691 0.000000 2.854107 2.491400 0.000000 4.240349 2.942064 1.551403 0.000000 3.372665 3.403242 1.558134 2.579402 0.000000 4.708481 3.313251 2.595764 1.543408 3.969389 0.000000 1.934010 1.222692 1.521000 2.533829 2.500872 3.130624 0.000000 2.813621 3.229400 1.106566 2.191604 2.172634 2.795129 2.124219 0.000000 4.632253 2.769435 2.180782 1.106839 2.848672 2.184407 2.751565 3.097552 0.000000 4.995080 3.999910 2.153741 1.107396 2.709010 2.181955 3.462329 2.549358 1.777597 0.000000 4.288328 4.371155 2.181874 2.808848 1.104067 4.206303 3.455697 2.500361 3.211566 2.481129 0.000000 2.924367 3.747059 2.213110 3.541775 1.102603 4.794935 2.742379 2.515162 3.851641 3.734345 1.791627 0.000000 3.900448 3.340374 2.207073 2.835389 1.104495 4.314443 2.787156 3.099214 2.659148 3.035453 1.790180 1.794278 0.000000 5.792269 4.149389 3.546216 2.191627 4.762062 1.104564 4.131814 3.803692 2.534415 2.508208 4.865232 5.686950 4.979208 0.000000 4.406617 2.731219 2.901800 2.201299 4.367783 1.104331 2.859627 3.180599 2.538047 3.108831 4.839332 5.075117 4.622486 1.781468 0.000000 4.734886 3.952184 2.848906 2.200721 4.254163 1.106135 3.513589 2.597589 3.111377 2.557983 4.369905 4.953045 4.836301 1.785377 1.790157 0.000000 2.9600274 1.3411781 1.1255139 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 10043 LenC2= 2012 LenP2D= 7185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.05D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -730.506087537278 -730.232538613644 0.273548923634 -730.667728265618 -0.435189651975 -730.745429167641 -0.077700902023 -730.770147630030 -0.024718462389 -730.771008336305 -0.000860706275 -730.771136535401 -0.000128199096 -730.771146320277 -0.000009784876 -730.771147300678 -0.000000980401 -730.771122854797 0.000024445881 -730.771122832278 0.000000022519 -730.771122823472 0.000000008806 -730.771122917498 -0.000000094026 -730.771122918649 -0.000000001151 -730.771122918698 -0.000000000049 -730.771122918692 0.000000000006 -730.771122919 16 7.285484671473e+02 -2.471672326443e+03 6.386170464418e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11811436. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.75258586e-01 3.70477092e-01 -6.52997615e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.034723920 -0.029845986 -0.027530164 0.012460160 -0.003953045 0.012335564 -0.002736315 0.004620211 -0.003314794 0.000050627 -0.005718980 0.004019855 0.004528983 0.009362789 0.001060691 -0.004450194 -0.003723444 0.000211812 -0.044376793 0.028233432 0.018532519 0.001085416 -0.003913809 -0.004413073 0.001822688 0.004422035 0.005439563 -0.002625404 0.005854773 -0.004014860 -0.004849135 0.001739885 -0.003322372 0.004896177 0.004100031 -0.003073088 -0.000304104 0.000231211 0.005621747 -0.005528714 -0.003611050 0.002011664 0.004817227 -0.004239007 0.003019861 0.000485460 -0.003559046 -0.006584926 0.044376793 0.012023041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -730.783794964041 -730.783843799325 -0.000048835283 -730.783826933401 0.000016865924 -730.783845795288 -0.000018861887 -730.783839615437 0.000006179851 -730.783839597233 0.000000018204 -730.783839677457 -0.000000080223 -730.783839741376 -0.000000063919 -730.783839745854 -0.000000004478 -730.783839746308 -0.000000000454 -730.783839746318 -0.000000000010 -730.783839746311 0.000000000007 -730.783839746 12 7.280918735143e+02 -2.448918946474e+03 6.275947133624e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11809720. IVT= 47382 IEndB= 47382 NGot= 939524096 MDV= 928635219 LenX= 928635219 LenY= 928625562 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= 4656 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 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 -100.691890 -18.816328 -10.052155 -9.948767 -9.915182 -9.912012 -9.894114 -9.170607 -6.994737 -6.984441 -6.982720 -1.021381 -0.771734 -0.738618 -0.677297 -0.607119 -0.566618 -0.489552 -0.455231 -0.424528 -0.415544 -0.391976 -0.386096 -0.374445 -0.355374 -0.341147 -0.317295 -0.312469 -0.306980 -0.271249 -0.266452 -0.256599 -0.092558 -0.038655 0.072714 0.079645 0.110061 0.118229 0.129343 0.140971 0.151348 0.161072 0.165882 0.177369 0.181097 0.194603 0.206920 0.221606 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-0.04574 0.00910 0.02466 0.00420 0.02587 0.02876 -0.47041 0.22055 0.45446 0.44637 0.36029 0.29807 0.79839 1.20355 -0.11323 0.68725 0.29220 0.12546 -0.83212 -1.32325 -0.03200 -0.32407 -0.22565 -0.03986 0.11555 -0.57660 0.13960 0.35108 -0.03111 -0.54847 0.10730 -0.83996 0.25422 -0.69715 -0.08414 -0.34677 -0.30364 0.09604 0.04310 0.34634 -0.01854 -0.15635 -0.82265 0.24086 -0.84912 -0.53773 0.95007 -0.66161 -0.13822 -0.59181 -0.35201 1.99945 1.24651 -0.22427 -0.43040 0.14618 0.36976 -0.04087 0.00680 0.02634 -0.11084 -0.02473 -0.07758 0.10219 0.08714 0.07907 0.03124 -0.02298 0.00000 -0.00002 0.00003 -0.00006 -0.00021 -0.00014 -0.00036 -0.00003 0.00002 0.00003 0.00001 0.00072 0.01745 -0.02397 0.07602 0.04465 -0.10143 -0.04259 0.01345 -0.01824 0.08290 0.02953 -0.12792 -0.02623 0.00147 -0.14580 -0.00441 -0.11431 0.14672 0.01259 0.01043 -0.00547 0.00102 -0.00219 0.00339 0.02430 0.04333 -0.00541 0.03516 -0.05270 -0.08784 -0.03324 -0.02431 -0.00010 0.03466 0.12671 -0.03091 0.01105 -0.06543 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-0.81574 0.76861 -0.99378 -0.85868 -0.18533 0.50466 -1.09832 -1.55923 0.40789 -0.86337 -0.51792 -0.28947 0.19464 0.08554 -0.26067 0.04104 0.00724 0.03110 -0.00542 -0.02369 -0.07743 0.08706 0.06750 0.08180 -0.01903 -0.00078 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 15 H 1S 2S 16 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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|15 H 1S|2S|16 H 1S|2S 0.74385 1.22399 0.97469 1.01125 1.08565 0.92308 1.79066 1.80019 1.79605 0.22887 0.22825 0.22830 0.76142 0.88184 0.83190 0.76444 0.97622 0.86310 1.13259 0.85904 0.98954 0.84314 1.26299 1.02404 1.07449 0.38504 0.32035 0.19922 1.17436 0.81411 0.73307 0.54973 0.83206 0.86837 0.91716 0.00313 0.02249 0.16456 1.17430 0.81428 0.72494 0.62572 0.85657 0.87948 0.91917 0.11922 0.07945 0.16958 1.17425 0.81432 0.72519 0.70737 0.94079 0.82636 0.93583 0.22611 0.10577 0.21850 1.17424 0.81438 0.72343 0.69363 0.92572 0.86176 0.92161 0.23007 0.12893 0.21784 1.17493 0.81367 0.80379 0.53494 0.82555 0.70828 0.82326 0.10494 0.16452 0.08279 0.50839 0.23555 0.51097 0.26925 0.51250 0.28280 0.50917 0.26444 0.50763 0.24705 0.50880 0.26460 0.51018 0.26748 0.50997 0.25161 0.51011 0.28079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C H H H H H H H H H -0.113772 -0.090439 -0.079027 -0.362712 -0.674493 -0.691602 -0.036667 0.256060 0.219780 0.204704 0.226390 0.245327 0.226603 0.222335 0.238417 0.209097 0.00000 -1.28910011e+00 5.60904533e-01 -4.12715196e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2766 1.4257 -1.0490 3.7241 -54.5902 -48.6123 -52.2456 1.2054 0.1953 0.8319 -2.7741 3.2037 -0.4296 1.2054 0.1953 0.8319 -55.5808 -2.3523 16.7293 -14.2421 0.2084 8.5428 -18.1705 1.3077 6.1134 1.8725 -885.9361 -386.4238 -222.3996 -27.5063 63.0041 -34.3058 34.7626 61.3870 43.2149 -208.3500 -183.7227 -98.6997 9.5745 21.5721 -8.4388 0 -730.7838397 3.604E-9 3.827E-5 -2.0624924,2.3818946,-0.3194022,0.8961512,0.1452359,0.6184902 C01 [X(C5H9Cl1O1)] -1.2891001 0.5609045 -0.4127152 @ 0.000002830 0.000012939 -0.000008758 -0.000033515 -0.000039819 0.000092530 0.000030531 0.000049340 -0.000027936 -0.000129618 0.000030902 0.000025457 -0.000058471 -0.000089192 0.000003657 0.000080174 0.000065291 -0.000021385 0.000009785 -0.000023068 -0.000054877 -0.000038742 -0.000005729 -0.000000715 0.000041797 -0.000027592 -0.000035367 0.000015361 0.000008959 0.000002533 0.000025725 0.000011301 -0.000011301 0.000012805 0.000016447 0.000016331 0.000006575 0.000031693 0.000003097 0.000002503 -0.000008259 0.000000757 0.000025827 -0.000028191 0.000011793 0.000006435 -0.000005023 0.000004185 111.50590000000001 AuxInfo=1/0/N:6,5,4,3,7,1,2/CRV:5.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000093697 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 111.50590000000001 0 1 AuxInfo=1/0/N:6,5,4,3,7,1,2/CRV:5.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30609.inp" -scrdir="/scratch/" chk=000093697-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 000093697 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000136 0.000047 0.008301 0.002949 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.544598e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 362.4485527995 96 216 96 32 32 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:6,5,4,3,7,1,2/CRV:5.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 2.743691 0.000000 2.854107 2.491400 0.000000 4.240348 2.942063 1.551403 0.000000 3.372665 3.403242 1.558134 2.579402 0.000000 4.708480 3.313250 2.595763 1.543408 3.969388 0.000000 1.934010 1.222692 1.521000 2.533828 2.500872 3.130623 0.000000 2.813621 3.229400 1.106566 2.191603 2.172633 2.795128 2.124219 0.000000 4.632252 2.769434 2.180782 1.106839 2.848673 2.184407 2.751564 3.097551 0.000000 4.995080 3.999910 2.153741 1.107397 2.709010 2.181956 3.462329 2.549358 1.777598 0.000000 4.288328 4.371156 2.181874 2.808848 1.104068 4.206303 3.455698 2.500361 3.211566 2.481128 0.000000 2.924367 3.747060 2.213110 3.541775 1.102602 4.794935 2.742380 2.515162 3.851641 3.734344 1.791627 0.000000 3.900448 3.340375 2.207074 2.835389 1.104496 4.314443 2.787157 3.099214 2.659149 3.035453 1.790181 1.794279 0.000000 5.792269 4.149389 3.546216 2.191627 4.762062 1.104565 4.131813 3.803691 2.534415 2.508208 4.865232 5.686950 4.979208 0.000000 4.406617 2.731219 2.901799 2.201299 4.367783 1.104331 2.859627 3.180599 2.538046 3.108831 4.839332 5.075117 4.622486 1.781468 0.000000 4.734885 3.952183 2.848905 2.200721 4.254162 1.106135 3.513588 2.597589 3.111377 2.557983 4.369904 4.953045 4.836301 1.785378 1.790157 0.000000 C5H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.50590000000001 AuxInfo=1/0/N:6,5,4,3,7,1,2/CRV:5.3,7.1/rA:16ClO1CCCCC3HHHHHHHHH/rB:;;s3;s3;s4;s1s2s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;/rC:;;;;;;;;;;;;;;;; 2.9600280 1.3411786 1.1255142 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= 10043 LenC2= 2012 LenP2D= 7185. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 5.05D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 95 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -730.559275203027 -730.314780938734 0.244494264293 -730.681982770048 -0.367201831315 -730.751914581942 -0.069931811894 -730.782808540764 -0.030893958821 -730.783722276969 -0.000913736205 -730.783875556602 -0.000153279633 -730.783883848455 -0.000008291853 -730.783884763682 -0.000000915227 -730.783859813760 0.000024949922 -730.783859740350 0.000000073409 -730.783859785558 -0.000000045208 -730.783859899666 -0.000000114107 -730.783859900104 -0.000000000438 -730.783859900142 -0.000000000038 -730.783859900148 -0.000000000006 -730.783859900159 -0.000000000011 -730.783859900 17 7.280918030326e+02 -2.448918903340e+03 6.275946876079e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11809880. IVT= 47542 IEndB= 47542 NGot= 939524096 MDV= 928635059 LenX= 928635059 LenY= 928625402 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11802734. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 4.02D-15 1.96D-09 XBig12= 1.08D+02 5.13D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.02D-15 1.96D-09 XBig12= 4.13D+01 1.23D+00. 48 vectors produced by pass 2 Test12= 4.02D-15 1.96D-09 XBig12= 1.86D-01 6.78D-02. 48 vectors produced by pass 3 Test12= 4.02D-15 1.96D-09 XBig12= 1.04D-04 1.32D-03. 24 vectors produced by pass 4 Test12= 4.02D-15 1.96D-09 XBig12= 1.06D-08 1.24D-05. 3 vectors produced by pass 5 Test12= 4.02D-15 1.96D-09 XBig12= 3.27D-13 8.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 219 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.445 0.875 61.470 -7.686 -3.404 55.751 135.962 5.788 97.214 -31.174 -20.788 108.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT262.100S 2017-06-30T02:08:43.000+02:00 -100.69189 -18.81633 -10.05215 -9.94877 -9.91518 -9.91202 -9.89412 -9.17061 -6.99473 -6.98444 -6.98272 -1.02138 -0.77174 -0.73862 -0.67730 -0.60712 -0.56662 -0.48955 -0.45523 -0.42453 -0.41555 -0.39198 -0.38610 -0.37445 -0.35538 -0.34115 -0.31730 -0.31247 -0.30698 -0.27126 -0.26645 -0.25660 -0.09256 -0.03866 0.07271 0.07964 0.11006 0.11822 0.12934 0.14097 0.15135 0.16107 0.16588 0.17736 0.18110 0.19461 0.20692 0.22160 0.24160 0.25305 0.27784 0.29922 0.32089 0.33632 0.34563 0.35666 0.38274 0.41057 0.42333 0.47221 0.47541 0.49877 0.52824 0.60917 0.63816 0.67260 0.73253 0.74828 0.75537 0.79809 0.83722 0.89006 0.93178 0.98258 1.01270 1.03921 1.04593 1.08617 1.09256 1.11122 1.13730 1.20889 1.24833 1.35566 1.61290 5.88989 5.90845 5.92507 8.72483 22.36779 22.51493 22.59639 22.61686 22.64226 41.47245 217.60814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O C C C C C H H H H H H H H H -0.113803 -0.090465 -0.079170 -0.362518 -0.674543 -0.691687 -0.036576 0.256078 0.219745 0.204689 0.226414 0.245330 0.226631 0.222337 0.238422 0.209116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl O C C C C C -0.113803 -0.090465 0.176908 0.061917 0.023832 -0.021812 -0.036576 0.00000 -1.09819529e+00 8.93200060e-01 -3.77994787e-01 8.04446939e+01 8.75081768e-01 6.14703687e+01 -7.68560503e+00 -3.40376956e+00 5.57513552e+01 -8.7811 -2.6809 0.0015 0.0025 0.0031 18.1158 48.4630 99.4354 174.9067 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.1995 99.4083 174.9016 197.2426 200.3902 227.3753 282.1750 366.6662 389.1222 413.5244 619.1552 655.6542 786.4605 813.4050 911.4182 969.6144 1011.5982 1022.8951 1092.0904 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