Gaussian 09 GINC-KIMIK2151 CBGUSER 000006418 EM64L-G09RevD.01 14-Apr-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 138.93689999999998 0 1 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(4,5)/CRV:2.3,7.1/rA:11ClClOO1CCC3HHHH/rB:;;;s1s2;s5;s3s4s5;s6;s6;s6;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22406.inp" -scrdir="/scratch/" chk=000006418.chk nprocshared=12 mem=21GB #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 000006418 1 2 3 4 5 6 7 8 9 10 11 35 35 16 16 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 5 5 6 6 6 5 5 7 11 7 6 7 8 9 10 1.7886 1.7845 1.3604 0.9809 1.2249 1.5233 1.5191 1.0964 1.0961 1.0962 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 7 1 1 1 2 2 6 5 5 5 8 8 9 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 2 6 7 6 7 7 8 9 10 9 10 10 4 5 5 111.8363 108.4542 109.3035 108.6774 110.4967 108.7816 111.0681 111.1244 111.6446 111.641 107.8678 106.8553 107.4754 121.8266 112.923 125.219 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 11 11 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 4 5 8 9 10 8 9 10 8 9 10 3 4 3 4 3 4 0.6893 178.7522 62.8596 -57.6176 -177.9504 -177.8651 61.6576 -58.6752 -57.0447 -177.522 62.1453 -178.2662 -0.2808 63.8362 -118.1785 -57.99 119.9953 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 53 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 8158 LenC2= 1622 LenP2D= 5549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 5.43D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00456 0.02177 0.04833 0.05260 0.05779 0.05803 0.08083 0.13615 0.15445 0.15997 0.16027 0.16141 0.18702 0.20191 0.23744 0.25228 0.26225 0.26826 0.29505 0.30827 0.34098 0.34207 0.34507 0.49434 0.50954 0.90922 RFO step: Lambda=-3.50232317D-07. 1 2 0.00078728 0.00000048 0.00000057 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 3.52214 3.59517 2.64167 1.88063 2.34560 2.87654 2.91683 2.08688 2.08121 2.08086 1.90660 1.89203 1.91904 1.89678 1.90137 1.82582 2.02327 1.91707 1.91623 1.91854 1.89857 1.90047 1.91275 2.15461 1.90535 2.22314 0.05459 -3.07367 1.06384 -1.02316 -3.12858 3.13495 1.04795 -1.05746 -1.09565 3.10053 0.99511 -2.81397 0.34162 1.45110 -1.67649 -0.64293 2.51266 0.00009 -0.00003 -0.00028 0.00008 0.00027 0.00008 0.00015 0.00000 0.00002 0.00001 0.00004 0.00000 0.00001 -0.00003 -0.00001 0.00001 0.00001 -0.00004 -0.00002 -0.00005 0.00003 0.00005 0.00004 0.00005 0.00000 -0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00007 -0.00040 0.00015 0.00039 0.00047 0.00071 0.00007 0.00008 0.00000 -0.00011 0.00025 -0.00006 -0.00036 0.00004 0.00027 -0.00010 -0.00006 -0.00009 -0.00012 0.00009 0.00011 0.00008 0.00024 0.00020 -0.00044 -0.00053 -0.00004 -0.00003 -0.00005 -0.00001 0.00026 0.00024 0.00028 0.00057 0.00055 0.00059 0.00102 0.00152 0.00076 0.00126 0.00057 0.00108 0.00027 -0.00028 -0.00042 0.00005 0.00005 -0.00011 0.00003 -0.00007 -0.00002 0.00004 0.00046 -0.00010 0.00008 0.00013 -0.00006 -0.00013 0.00005 -0.00024 -0.00011 -0.00019 0.00011 0.00028 0.00016 0.00006 -0.00007 0.00001 0.00007 0.00037 -0.00010 -0.00001 -0.00002 -0.00020 -0.00011 -0.00012 -0.00038 -0.00029 -0.00030 0.00026 0.00057 0.00038 0.00069 0.00051 0.00083 0.00028 -0.00035 -0.00082 0.00020 0.00044 0.00036 0.00074 0.00000 0.00007 0.00004 0.00036 0.00015 0.00003 -0.00023 -0.00002 0.00014 -0.00005 -0.00030 -0.00021 -0.00031 0.00020 0.00039 0.00024 0.00029 0.00013 -0.00043 -0.00046 0.00033 -0.00013 -0.00006 -0.00003 0.00006 0.00013 0.00016 0.00019 0.00026 0.00029 0.00127 0.00209 0.00113 0.00195 0.00109 0.00190 3.52242 3.59482 2.64085 1.88083 2.34604 2.87690 2.91757 2.08688 2.08127 2.08090 1.90695 1.89218 1.91906 1.89655 1.90135 1.82595 2.02321 1.91678 1.91603 1.91822 1.89877 1.90085 1.91300 2.15491 1.90547 2.22270 0.05414 -3.07334 1.06371 -1.02322 -3.12861 3.13502 1.04808 -1.05731 -1.09546 3.10079 0.99540 -2.81269 0.34371 1.45224 -1.67454 -0.64184 2.51456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000071 0.003256 0.000787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.411699e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 3 4 5 5 6 6 6 5 5 7 11 7 6 7 8 9 10 1.8638 1.9025 1.3979 0.9952 1.2412 1.5222 1.5435 1.1043 1.1013 1.1011 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 7 1 1 1 2 2 6 5 5 5 8 8 9 3 3 4 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 11 2 6 7 6 7 7 8 9 10 9 10 10 4 5 5 109.2399 108.4052 109.9527 108.6773 108.9403 104.6115 115.9246 109.8403 109.7921 109.924 108.78 108.8887 109.5928 123.4503 109.1683 127.3764 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 11 11 1 1 1 2 2 2 7 7 7 1 1 2 2 6 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 4 5 8 9 10 8 9 10 8 9 10 3 4 3 4 3 3.128 -176.1083 60.9535 -58.6228 -179.2544 179.6197 60.0433 -60.5882 -62.7764 177.6473 57.0157 -161.2283 19.5736 83.1421 -96.056 -36.8372 -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 0 138.93689999999998 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(4,5)/CRV:2.3,7.1/rA:11ClClOO1CCC3HHHH/rB:;;;s1s2;s5;s3s4s5;s6;s6;s6;s3;/rC:;;;;;;;;;;; 0.000000 2.898998 0.000000 3.944501 3.072517 0.000000 2.883043 3.645935 2.260261 0.000000 1.788620 1.784477 2.401748 2.440178 0.000000 2.705754 2.721872 2.905991 3.483498 1.523334 0.000000 2.692057 2.690292 1.360425 1.224928 1.519125 2.508395 0.000000 2.935854 3.704725 3.220784 3.455963 2.174056 1.096409 2.748134 0.000000 2.896596 2.954683 3.929959 4.402019 2.180323 1.096122 3.471703 1.772307 0.000000 3.697329 2.928514 2.647705 3.917615 2.180327 1.096186 2.795911 1.760885 1.767697 0.000000 4.642395 3.948293 0.980941 2.374858 3.271481 3.799080 1.950832 3.945776 4.855731 3.528724 0.000000 1.9921721 1.7259776 1.2790273 -10.04234 -9.92213 -9.20045 -9.19397 -7.02666 -7.02032 -7.01192 -7.01179 -7.00557 -7.00506 -1.06324 -0.97428 -0.86710 -0.76941 -0.70414 -0.64750 -0.56343 -0.48338 -0.45605 -0.44590 -0.42151 -0.39995 -0.38270 -0.36245 -0.35567 -0.30706 -0.29767 -0.29164 -0.27519 -0.26889 -0.25045 -0.08655 -0.03189 -0.00170 0.02586 0.10016 0.10586 0.14500 0.15874 0.16506 0.20047 0.22916 0.25164 0.25745 0.29899 0.32396 0.34766 0.36976 0.40030 0.41453 0.46906 0.52450 0.57415 0.58038 0.59798 0.62284 0.65391 0.68533 0.69266 0.71620 0.73012 0.77441 0.80203 0.83300 0.88593 0.90951 0.94897 1.05403 1.07521 1.08762 1.12117 1.15802 1.54252 1.65823 5.86606 5.88114 5.88366 5.89628 5.90280 5.90624 8.63155 8.75918 22.34290 22.51229 22.58716 41.42420 41.50607 217.51348 217.65245 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 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 -100.71979 -100.71344 -18.83627 -18.78965 -10.06632 -10.04234 -9.92213 -9.20045 -9.19397 -7.02666 -7.02032 -7.01192 -7.01179 -7.00557 -7.00506 -1.06324 -0.97428 -0.86710 -0.76941 -0.70414 -0.64750 -0.56343 -0.48338 -0.45605 -0.44590 -0.42151 -0.39995 -0.38270 -0.36245 -0.35567 -0.30706 -0.29767 -0.29164 -0.27519 -0.26889 -0.25045 -0.08655 -0.03189 -0.00170 0.02586 0.10016 0.10586 0.14500 0.15874 0.16506 0.20047 0.22916 0.25164 0.25745 0.29899 0.32396 0.34766 0.36976 0.40030 0.41453 0.46906 0.52450 0.57415 0.58038 0.59798 0.62284 0.65391 0.68533 0.69266 0.71620 0.73012 0.77441 0.80203 0.83300 0.88593 0.90951 0.94897 1.05403 1.07521 1.08762 1.12117 1.15802 1.54252 1.65823 5.86606 5.88114 5.88366 5.89628 5.90280 5.90624 8.63155 8.75918 22.34290 22.51229 22.58716 41.42420 41.50607 217.51348 217.65245 -0.00001 0.39718 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.11684 0.00000 0.00139 0.00000 0.00000 0.00003 -0.00008 0.00089 0.00141 0.01648 0.02538 -0.01474 0.00132 -0.01137 -0.00533 -0.00383 -0.00585 0.00637 -0.00241 0.00046 -0.00206 0.00059 0.00017 0.00041 -0.00022 0.00017 0.00092 0.00060 0.00088 -0.00906 0.00297 -0.00406 -0.00159 -0.00240 0.00225 -0.00070 -0.00194 0.00035 -0.00343 0.00403 0.00188 0.00119 -0.00309 0.00893 0.00163 0.00030 0.00677 0.00101 -0.01007 -0.00724 0.00535 -0.01058 -0.00249 -0.00044 -0.00552 0.00082 -0.00130 0.00094 0.00460 -0.00155 0.00616 -0.00428 0.01520 0.00831 0.00700 0.00930 0.01015 0.00404 -0.00821 0.00442 0.00096 -0.00048 0.00011 -0.00249 -0.00136 -0.00347 -0.00173 0.07228 0.08393 -0.00055 -0.00017 -0.00032 -0.00034 -0.00003 -0.98539 -1.15158 -0.00002 0.67118 0.00000 0.00000 0.00001 0.00000 0.00001 0.00078 -0.32927 0.00000 0.00395 0.00000 0.00000 0.00008 -0.00021 0.00266 0.00423 0.04941 0.07631 -0.04439 0.00400 -0.03435 -0.01618 -0.01161 -0.01780 0.01925 -0.00732 0.00135 -0.00626 0.00181 0.00053 0.00125 -0.00066 0.00051 0.00280 0.00180 0.00271 -0.02792 0.00917 -0.01246 -0.00495 -0.00716 0.00658 -0.00215 -0.00564 0.00147 -0.01008 0.01174 0.00555 0.00344 -0.00929 0.02655 0.00451 0.00125 0.02039 0.00340 -0.02899 -0.02142 0.01565 -0.03063 -0.00714 -0.00122 -0.01557 0.00241 -0.00367 0.00249 0.01338 -0.00431 0.01755 -0.01196 0.04362 0.02310 0.02004 0.02690 0.02896 0.01170 -0.02408 0.01330 0.00290 -0.00184 0.00042 -0.00951 -0.00519 -0.01327 -0.00667 0.29731 0.34564 -0.00190 -0.00055 -0.00113 -0.00070 -0.00006 1.19484 1.39721 -0.00001 0.01161 -0.00003 -0.00002 -0.00009 -0.00006 -0.00011 -0.00139 0.53706 -0.00005 -0.00674 0.00000 -0.00001 -0.00013 0.00037 -0.00570 -0.00941 -0.10911 -0.17063 0.09988 -0.00918 0.07837 0.03749 0.02684 0.04171 -0.04403 0.01714 -0.00278 0.01468 -0.00432 -0.00134 -0.00295 0.00148 -0.00102 -0.00659 -0.00395 -0.00663 0.06911 -0.02273 0.03036 0.01273 0.01556 -0.01292 0.00523 0.01096 -0.00724 0.02049 -0.02287 -0.01148 -0.00636 0.02083 -0.05692 -0.00644 -0.00625 -0.04622 -0.01125 0.05283 0.04481 -0.03108 0.05751 0.01259 0.00164 0.02505 -0.00485 0.00593 -0.00247 -0.02571 0.00617 -0.03017 0.01796 -0.07804 -0.03354 -0.03520 -0.05014 -0.04978 -0.02179 0.04835 -0.02995 -0.00668 0.00852 -0.00190 0.04450 0.02408 0.06201 0.03159 -1.70811 -1.99702 0.01476 0.00398 0.00913 0.00690 0.00055 -0.89283 -1.04934 0.00002 -0.00299 0.00006 0.00005 0.00023 0.00015 0.00027 -0.00100 0.57288 0.00014 -0.00701 0.00000 0.00003 -0.00012 0.00038 -0.00972 -0.01416 -0.17273 -0.26292 0.15235 -0.01310 0.11653 0.05312 0.03870 0.05686 -0.06644 0.02356 -0.00599 0.01999 -0.00550 -0.00159 -0.00425 0.00242 -0.00234 -0.00941 -0.00722 -0.00829 0.08291 -0.02729 0.03949 0.01308 0.03119 -0.03496 0.00703 0.03066 0.01125 0.05143 -0.06451 -0.02783 -0.02060 0.03910 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-0.01381 -0.02576 -0.05884 -0.03755 0.10793 0.07263 0.05045 -0.02745 -0.12108 0.09179 -0.02336 -0.04938 -0.10294 -0.01472 0.03789 0.00002 0.00177 -0.02026 -0.03157 -0.05538 0.06882 0.33849 -0.02305 -0.19119 -0.10799 -0.54747 0.97709 0.60397 0.67532 -0.10740 0.01627 0.00035 -0.00393 -0.00276 0.01513 0.01959 -0.00790 0.01488 0.00345 0.02395 0.01192 0.01151 -0.00260 -0.00130 0.00241 0.00060 -0.00003 -0.00002 -0.00050 -0.00002 0.00202 -0.00032 0.00352 -0.00082 -0.00061 -0.00035 -0.00010 -0.00011 -0.00066 -0.00043 0.00040 0.00400 -0.01057 0.00472 0.00224 -0.00441 0.01601 -0.01480 0.01637 -0.03861 0.02947 -0.04256 0.04966 -0.10086 -0.10514 -0.06654 -0.03891 -0.00733 -0.02179 -0.00966 0.02176 0.04936 0.14198 -0.08885 0.07947 0.14136 -0.16005 0.79372 -0.77915 1.88528 -0.79309 -0.18415 0.45259 0.29809 0.56952 -0.60633 -0.48606 -0.38667 0.56552 0.27935 0.46988 -0.63453 -0.61145 0.27776 -0.12754 -0.39370 -0.38515 -0.42735 -0.19210 -0.49881 0.12742 -0.31725 0.21608 -0.16992 -0.49495 -1.23110 -0.19152 -0.36011 0.41058 1.13242 -2.02711 -1.40100 -0.34030 0.24700 0.18022 0.07696 -0.03242 -0.01884 0.02455 0.02114 -0.04141 0.08281 -0.00613 -0.10768 -0.02484 -0.14123 0.02496 -0.01521 0.01637 -0.00067 -0.00001 -0.00002 0.00005 -0.00003 -0.00018 -0.00028 -0.00043 -0.00022 -0.00044 -0.00012 -0.00006 -0.00004 -0.00006 -0.00005 0.00005 0.00269 0.00107 0.02102 -0.00278 0.08082 0.07923 -0.05347 -0.05872 -0.10042 -0.03657 0.06854 0.09316 0.02194 0.21039 -0.07778 0.03601 0.00167 -0.01744 -0.05439 -0.04418 -0.01373 0.00527 0.05488 -0.04934 0.02982 -0.01927 0.02954 -0.01859 -0.00542 0.16096 0.01816 0.05699 -0.04575 -0.04373 0.01674 -0.06096 -0.01067 0.03694 -0.03443 0.00973 -0.09499 -0.14748 -0.00341 0.05344 -0.13846 -0.11949 -0.03613 0.04345 0.07042 -0.08319 -0.01352 0.11610 0.05199 0.10875 0.27255 0.34249 0.10515 0.11623 0.17372 -0.93661 0.68910 0.76755 -0.04443 -0.01881 0.01486 -0.00120 -0.00512 0.01108 0.00979 -0.01152 0.03661 0.01487 0.01852 0.01579 0.01117 0.00003 0.00170 0.00672 0.00300 0.00000 0.00007 -0.00022 0.00021 -0.00002 -0.00013 0.00372 0.00009 0.00221 -0.00018 0.00049 0.00045 -0.00021 0.00074 -0.00089 0.00260 -0.00760 -0.00063 -0.00066 -0.00304 0.01198 -0.02174 -0.02301 -0.05581 -0.03772 0.02932 0.06491 0.00986 0.12507 -0.03623 0.05901 0.04773 -0.04330 -0.08646 -0.04890 -0.00604 -0.08207 0.03574 -0.11159 0.19258 -0.32459 0.56669 -0.91592 0.08323 2.13265 0.83051 0.21727 -0.30631 -0.30233 0.07719 -0.19024 0.00275 -0.46343 0.45715 0.07411 -0.34617 -0.65127 0.14097 -0.36901 -0.16164 -0.14607 -0.28717 0.39530 -0.26833 0.04001 -0.00288 0.39603 0.06574 -0.08309 -1.41316 -0.14539 -0.49539 -0.31778 -0.17411 2.04439 -1.36355 -0.51489 -0.06661 0.13710 -0.06287 0.01155 -0.00715 0.07407 -0.09441 0.00598 -0.09812 -0.11531 -0.03289 -0.07940 -0.13656 -0.00397 -0.01387 -0.02008 -0.02258 0.00000 0.00001 0.00032 -0.00003 0.00038 0.00005 0.00000 -0.00002 0.00017 0.00005 -0.00002 0.00010 0.00000 -0.00004 -0.00006 0.08951 -0.09172 -0.02292 0.01305 -0.06827 0.14199 0.17181 -0.04759 -0.00525 0.03356 0.08531 -0.02907 0.07304 -0.04548 -0.09422 -0.01253 -0.01302 0.00030 -0.03130 0.00931 -0.00933 0.00291 -0.07919 0.04289 0.18050 -0.02663 -0.06194 -0.03883 -0.03677 0.02822 -0.10311 0.05496 0.01892 0.00666 -0.00331 -0.01451 0.01144 0.05962 0.14982 0.08997 -0.02754 0.05167 0.08953 0.18211 0.24199 -0.07376 0.00520 -0.04270 0.16997 -0.13854 -0.08382 0.50393 0.14029 0.17412 -0.23560 -0.82468 0.24840 0.07487 0.49039 0.13478 0.63511 -0.21013 -0.45602 -0.42794 -0.00687 -0.00712 -0.00532 0.00467 0.00307 0.01617 -0.00686 -0.00934 -0.01483 0.00580 0.00163 -0.02420 0.01198 -0.00124 -0.00222 0.00001 0.00005 0.00035 -0.00006 -0.00041 0.00201 0.00043 0.00040 0.00151 0.00034 0.00040 -0.00021 0.00009 0.00001 0.00005 0.00586 0.00598 -0.02541 0.00131 -0.02544 0.06259 0.07596 -0.04582 -0.01037 -0.00638 0.05355 -0.02964 0.03189 -0.03598 -0.06473 -0.02289 -0.02481 0.00511 -0.04353 0.01368 0.01323 0.02380 -0.39084 0.20891 1.29354 -0.16434 -0.59024 -0.38712 -0.34444 -0.01555 -0.54440 0.62864 -0.15392 0.15302 0.04095 0.50004 -0.54985 0.42631 0.19329 0.44358 0.26841 0.03087 0.04632 0.04910 0.17552 -0.17164 0.05350 -0.17556 -0.48499 0.39302 0.44634 -1.28687 -0.34932 -0.47466 -0.10954 1.46386 0.03074 -0.89796 0.05164 -0.00746 0.32873 -0.20443 0.25622 0.34749 -0.00565 -0.00181 0.01173 -0.06312 -0.04558 0.01312 -0.09367 -0.06158 -0.02077 -0.08717 0.03775 -0.00481 -0.00112 -0.01834 -0.01293 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74385 1.22400 0.97447 1.01112 1.08995 0.91428 1.79912 1.78562 1.80322 0.22735 0.22871 0.22701 0.88059 0.70610 0.93270 0.85139 0.54528 0.93885 0.74385 1.22400 0.97440 1.01130 1.08882 0.91949 1.80079 1.79641 1.79084 0.22730 0.22763 0.22817 0.90072 0.84529 0.77381 0.89451 0.77628 0.67003 1.13227 0.85947 0.95042 0.86635 1.04453 1.16843 1.26650 0.23279 0.36612 0.50063 1.13253 0.85914 0.98099 0.83582 1.25743 1.12975 0.99825 0.37175 0.26384 0.35082 1.17448 0.81381 0.71638 0.86084 0.87363 0.79311 0.87183 0.18465 0.11963 0.13807 1.17421 0.81434 0.72696 0.65467 0.94842 0.93316 0.84590 0.21827 0.19327 0.08017 1.17456 0.81402 0.80821 0.13003 0.90462 0.82095 0.74214 0.04650 0.07498 0.17051 0.50841 0.24898 0.50729 0.22675 0.50676 0.23201 0.47361 0.12874 0.9495 2.1963 1.8837 3.0453 -49.4276 -59.2522 -52.6115 3.4508 -1.3053 0.4949 4.3362 -5.4885 1.1523 3.4508 -1.3053 0.4949 75.7679 5.7973 21.7680 12.4956 15.0408 8.9560 17.0368 3.1886 7.3561 -1.9566 -479.0127 -428.1822 -268.6366 16.0272 -25.6697 -7.6126 19.7262 -22.4044 15.2732 -162.5380 -135.5713 -114.9558 6.2536 -5.3999 -10.4813 0 0 0 0 0 0 0 0 0 0 0 138.93689999999998 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(4,5)/CRV:2.3,7.1/rA:11ClClOO1CCC3HHHH/rB:;;;s1s2;s5;s3s4s5;s6;s6;s6;s3;/rC:;;;;;;;;;;; 0.000000 3.054907 0.000000 4.004090 3.273317 0.000000 3.030375 3.529388 2.325446 0.000000 1.863835 1.902482 2.398657 2.499839 0.000000 2.779800 2.795799 2.800436 3.715846 1.522202 0.000000 2.774689 2.735590 1.397912 1.241239 1.543521 2.598835 0.000000 2.966055 3.791890 3.075478 3.841181 2.162800 1.104328 2.881153 0.000000 2.942677 2.960236 3.841048 4.587484 2.159939 1.101327 3.532725 1.793196 0.000000 3.766509 2.967351 2.493064 4.065301 2.161482 1.101145 2.837345 1.794265 1.799658 0.000000 4.719153 4.050556 0.995187 2.412550 3.275159 3.773301 1.965047 3.932799 4.827984 3.447017 0.000000 1.8587647 1.5891076 1.2517521 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= 93 93 93 93 93 MxSgAt= 11 MxSgA2= 11. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 11 11 11 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 8158 LenC2= 1617 LenP2D= 5514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.14D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1186.59867768925 -1186.48852795085 0.110149738402 -1186.70990880396 -0.221380853115 -1186.60268412557 0.107224678386 -1186.77589341210 -0.173209286524 -1186.78933747046 -0.013444058363 -1186.78979172575 -0.000454255285 -1186.78984789227 -0.000056166521 -1186.78985469260 -0.000006800334 -1186.78985497631 -0.000000283712 -1186.78991797955 -0.000063003240 -1186.78991810778 -0.000000128223 -1186.78991810761 0.000000000168 -1186.78991811090 -0.000000003288 -1186.78991811185 -0.000000000957 -1186.78991811197 -0.000000000113 -1186.78991811198 -0.000000000015 -1186.78991811198 -0.000000000003 -1186.78991811 18 1.183558255485e+03 -3.730856912347e+03 9.013052604055e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932373. IVT= 46772 IEndB= 46772 NGot= 2818572288 MDV= 2808555172 LenX= 2808555172 LenY= 2808545895 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.73561805e-01 8.64091077e-01 7.41108626e-01 1 2 3 4 5 6 7 8 9 10 11 17 17 8 8 6 6 6 1 1 1 1 -0.014556040 -0.031552384 0.000012098 -0.011415388 0.026211914 -0.030228500 -0.007973096 0.029142295 0.004848680 0.015608658 -0.030677918 -0.004569408 0.009036559 0.008556120 0.027823519 -0.001449450 0.007059059 0.007653342 0.000425939 -0.001338142 -0.000407589 0.001705794 -0.005647104 0.002415942 -0.004397407 -0.001962548 -0.002660968 0.003391120 0.004027779 -0.003292155 0.009623311 -0.003819072 -0.001594963 0.031552384 0.013862341 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1186.79982645030 -1186.79999484155 -0.000168391251 -1186.79998436937 0.000010472183 -1186.79999755393 -0.000013184563 -1186.79999769223 -0.000000138299 -1186.80001119619 -0.000013503954 -1186.80001128732 -0.000000091131 -1186.80001126690 0.000000020420 -1186.80001129218 -0.000000025286 -1186.80001129930 -0.000000007117 -1186.80001129941 -0.000000000112 -1186.80001129941 0.000000000004 -1186.80001129942 -0.000000000017 -1186.80001130 13 1.183051686621e+03 -3.705408325440e+03 8.889382022614e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10932373. IVT= 46772 IEndB= 46772 NGot= 2818572288 MDV= 2808555172 LenX= 2808555172 LenY= 2808545895 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= 4465 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 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 -100.717601 -100.717237 -18.840745 -18.798965 -10.073815 -10.054022 -9.926821 -9.196145 -9.196027 -7.022550 -7.022529 -7.008126 -7.008050 -7.007767 -7.007291 -1.049876 -0.970897 -0.838226 -0.757112 -0.703337 -0.643331 -0.554401 -0.471125 -0.451987 -0.445783 -0.414081 -0.398440 -0.377107 -0.366336 -0.354916 -0.307177 -0.296011 -0.285698 -0.277748 -0.270200 -0.259659 -0.109382 -0.066493 -0.018962 0.019033 0.091635 0.095487 0.129235 0.155369 0.163285 0.191216 0.212741 0.237650 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0.00075 -0.00004 0.00128 0.00017 0.00038 -0.00036 0.00008 0.00000 0.00007 0.00824 0.00497 -0.02452 -0.00359 0.02087 0.05859 0.07781 0.04763 -0.00731 0.01834 0.05512 -0.04411 -0.03276 -0.06614 0.03654 0.01618 -0.03227 -0.00180 -0.03929 0.00280 0.02088 0.03193 -0.22634 0.23095 1.27905 0.50345 0.40814 -0.24125 -0.41727 -0.07477 -0.63683 -0.22743 -0.06670 -0.31828 0.03010 -0.72523 -0.42229 0.24486 0.02061 0.43024 0.27550 -0.01160 0.04041 0.00246 0.14901 0.06971 0.00904 -0.28867 -0.29206 0.35633 -0.31168 -1.37489 0.36024 -0.23689 -0.78928 -1.23920 -0.06369 -0.84680 -0.28268 -0.17458 -0.34448 0.14715 0.25348 0.27995 0.02715 -0.00667 -0.05829 -0.01167 -0.02371 -0.00102 -0.06658 -0.06203 -0.01842 -0.08645 0.01292 -0.00935 0.00364 -0.01275 -0.01309 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 0.74386 1.22398 0.97466 1.01133 1.09216 0.91894 1.79904 1.78473 1.80307 0.22763 0.22906 0.22723 0.87623 0.69076 0.92821 0.87610 0.57743 0.94939 0.74387 1.22398 0.97472 1.01149 1.09094 0.92341 1.80028 1.79670 1.78961 0.22779 0.22802 0.22875 0.88879 0.84405 0.75193 0.91824 0.82454 0.69505 1.13237 0.85938 0.95521 0.88775 1.04380 1.15468 1.24596 0.25577 0.38354 0.48660 1.13258 0.85909 0.98475 0.84536 1.24711 1.10563 1.01206 0.37187 0.28693 0.33099 1.17474 0.81375 0.72516 0.85922 0.84262 0.75623 0.82733 0.15735 0.13210 0.13614 1.17422 0.81435 0.72853 0.66338 0.94770 0.92438 0.84840 0.20085 0.18323 0.08650 1.17466 0.81405 0.80868 0.17340 0.88507 0.79536 0.74838 0.04871 0.08098 0.15587 0.50420 0.25689 0.50469 0.23502 0.50292 0.23274 0.46939 0.13541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C H H H H 0.066183 0.037849 -0.405065 -0.176377 -0.424647 -0.571544 0.314852 0.238913 0.260292 0.264343 0.395201 0.00000 4.03557241e-01 8.48601952e-01 9.12132194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0257 2.1569 2.3184 3.3286 -49.7266 -58.3156 -53.9264 3.2046 -0.7206 -0.9018 4.2629 -4.3261 0.0632 3.2046 -0.7206 -0.9018 75.9371 11.8651 21.1610 14.2481 16.7404 10.6938 15.7200 5.7513 7.9345 -4.0988 -494.8211 -438.6979 -298.7251 8.5205 -13.1291 -13.0224 13.1923 -14.6255 9.7701 -165.4438 -146.1351 -124.5230 1.9938 -2.5624 -11.6842 0 -1186.8000113 4.291E-9 1.279E-4 3.1693665,-3.216329,0.0469626,2.3825294,-0.5357618,-0.6704684 C01 [X(C3H4Cl2O2)] 0.4035572 0.848602 0.9121322 @ -0.000026428 -0.000081339 -0.000010072 0.000011871 -0.000015665 0.000024014 -0.000214527 -0.000236705 -0.000093997 0.000087646 -0.000220801 -0.000146045 -0.000100454 0.000106340 -0.000095134 -0.000030202 0.000082986 0.000144526 0.000195388 0.000398625 0.000272261 -0.000002199 -0.000034402 -0.000022433 -0.000020633 -0.000011573 -0.000024685 0.000016934 0.000003399 -0.000044906 0.000082603 0.000009136 -0.000003531 138.93689999999998 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(4,5)/CRV:2.3,7.1/rA:11ClClOO1CCC3HHHH/rB:;;;s1s2;s5;s3s4s5;s6;s6;s6;s3;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2151 CBGUSER 000006418 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H4Cl2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 138.93689999999998 0 1 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(4,5)/CRV:2.3,7.1/rA:11ClClOO1CCC3HHHH/rB:;;;s1s2;s5;s3s4s5;s6;s6;s6;s3;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23727.inp" -scrdir="/scratch/" chk=000006418-Freq.chk nprocshared=12 mem=21GB #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 000006418 1 2 3 4 5 6 7 8 9 10 11 35 35 16 16 12 12 12 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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 (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| 0.000401 0.000126 0.009820 0.003076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.814588e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 446.6183931011 94 208 94 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 138.93689999999998 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(4,5)/CRV:2.3,7.1/rA:11ClClOO1CCC3HHHH/rB:;;;s1s2;s5;s3s4s5;s6;s6;s6;s3;/rC:;;;;;;;;;;; 0.000000 3.054908 0.000000 4.004091 3.273317 0.000000 3.030375 3.529388 2.325447 0.000000 1.863836 1.902482 2.398657 2.499839 0.000000 2.779800 2.795799 2.800436 3.715847 1.522202 0.000000 2.774689 2.735589 1.397913 1.241239 1.543521 2.598835 0.000000 2.966055 3.791890 3.075479 3.841181 2.162801 1.104329 2.881154 0.000000 2.942677 2.960236 3.841048 4.587484 2.159939 1.101327 3.532725 1.793196 0.000000 3.766509 2.967351 2.493064 4.065302 2.161482 1.101145 2.837345 1.794266 1.799658 0.000000 4.719153 4.050556 0.995186 2.412551 3.275159 3.773301 1.965047 3.932799 4.827983 3.447016 0.000000 C3H4Cl2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 138.93689999999998 AuxInfo=1/0/N:6,7,5,1,2,3,4/E:(4,5)/CRV:2.3,7.1/rA:11ClClOO1CCC3HHHH/rB:;;;s1s2;s5;s3s4s5;s6;s6;s6;s3;/rC:;;;;;;;;;;; 1.8587643 1.5891076 1.2517519 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= 1711 NPrTT= 8158 LenC2= 1617 LenP2D= 5514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 6.14D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -1186.60623515203 -1186.09232236917 0.513912782863 -1186.53755263384 -0.445230264664 -1186.79286862442 -0.255315990579 -1186.79678490439 -0.003916279978 -1186.79936536415 -0.002580459759 -1186.79977251660 -0.000407152453 -1186.79996903326 -0.000196516655 -1186.79997640597 -0.000007372708 -1186.79997946940 -0.000003063431 -1186.79998623855 -0.000006769149 -1186.79998629139 -0.000000052840 -1186.79998627193 0.000000019456 -1186.79998635574 -0.000000083810 -1186.79998636196 -0.000000006215 -1186.79998636237 -0.000000000412 -1186.79998636239 -0.000000000024 -1186.79998636240 -0.000000000012 -1186.79998636 18 1.183051750470e+03 -3.705408544369e+03 8.889384144349e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10932525. IVT= 46924 IEndB= 46924 NGot= 2818572288 MDV= 2808555020 LenX= 2808555020 LenY= 2808545743 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818572080 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10896757. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 5.80D-15 2.78D-09 XBig12= 1.04D+02 4.80D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.80D-15 2.78D-09 XBig12= 4.71D+01 1.62D+00. 33 vectors produced by pass 2 Test12= 5.80D-15 2.78D-09 XBig12= 3.27D-01 9.37D-02. 33 vectors produced by pass 3 Test12= 5.80D-15 2.78D-09 XBig12= 3.54D-04 2.55D-03. 27 vectors produced by pass 4 Test12= 5.80D-15 2.78D-09 XBig12= 8.71D-08 3.63D-05. 3 vectors produced by pass 5 Test12= 5.80D-15 2.78D-09 XBig12= 7.26D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 5.80D-15 2.78D-09 XBig12= 1.26D-15 9.74D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 164 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 56.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.856 4.682 62.788 2.302 0.583 49.945 90.069 16.654 129.041 9.803 5.378 85.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT136.200S 2017-04-14T12:40:06.000+02:00 -100.71759 -100.71723 -18.84074 -18.79896 -10.07381 -10.05402 -9.92682 -9.19613 -9.19602 -7.02254 -7.02253 -7.00811 -7.00805 -7.00776 -7.00729 -1.04988 -0.97090 -0.83822 -0.75711 -0.70334 -0.64333 -0.55440 -0.47112 -0.45199 -0.44578 -0.41408 -0.39844 -0.37710 -0.36633 -0.35491 -0.30717 -0.29600 -0.28569 -0.27774 -0.27019 -0.25966 -0.10938 -0.06649 -0.01896 0.01904 0.09163 0.09548 0.12924 0.15537 0.16328 0.19125 0.21274 0.23765 0.25320 0.29663 0.32237 0.33692 0.37254 0.39955 0.40724 0.45229 0.51569 0.56952 0.57839 0.60483 0.61807 0.64970 0.68910 0.69346 0.70795 0.73866 0.76949 0.78385 0.82285 0.88776 0.89663 0.93634 1.01614 1.05157 1.08379 1.11552 1.18919 1.54410 1.64065 5.85668 5.88278 5.88859 5.89667 5.89720 5.91118 8.61613 8.71279 22.32421 22.48780 22.58121 41.41656 41.49339 217.49197 217.59111 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 Cl Cl O O C C C H H H H 0.066244 0.037857 -0.405062 -0.176389 -0.424763 -0.571535 0.314905 0.238926 0.260285 0.264347 0.395185 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 Cl Cl O O C C C 0.066244 0.037857 -0.009877 -0.176389 -0.424763 0.192023 0.314905 0.00000 7.20257769e-01 3.75175636e-01 1.02735254e+00 5.78560278e+01 4.68242768e+00 6.27879882e+01 2.30209775e+00 5.82697836e-01 4.99448642e+01 -13.5395 -5.9512 -0.0024 -0.0016 0.0023 5.7275 42.8611 171.5288 205.0532 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.8241 171.5281 205.0531 258.4513 276.5625 309.1194 316.6175 389.8725 478.0140 555.9649 599.6097 640.3913 723.2221 817.7271 1018.0074 1069.6137 1096.0287 1152.9904 1297.8677 1399.6183 1454.0552 1456.4977 1674.8891 3010.1847 3111.4023 3133.9739 3527.2385 11.0812 9.0311 7.7705 4.7378 1.3566 2.9116 3.2534 10.1477 5.7092 2.0846 2.5967 2.6694 6.6573 3.4096 2.5375 1.7493 3.3187 1.9837 2.3017 1.1948 1.0432 1.0512 10.4597 1.0360 1.0987 1.1016 1.0644 0.0120 0.1566 0.1925 0.1865 0.0611 0.1639 0.1922 0.9088 0.7686 0.3796 0.5501 0.6450 2.0516 1.3433 1.5494 1.1791 2.3489 1.5537 2.2843 1.3790 1.2995 1.3138 17.2879 5.5309 6.2665 6.3750 7.8023 0.9085 1.2840 0.2354 0.1229 0.4945 2.3944 2.7670 0.1481 6.7269 42.0290 96.1462 199.5346 12.2535 8.1085 272.7085 57.4507 13.7165 17.8545 14.1310 22.1545 9.2103 15.5313 196.9180 2.7646 6.2389 3.6243 42.4169 17 17 8 8 6 6 6 1 1 1 1 -0.03 0.03 -0.13 0.04 0.06 0.12 -0.01 0.35 -0.40 0.01 -0.36 0.40 -0.01 -0.04 -0.01 -0.01 -0.16 0.04 0.00 -0.04 0.02 -0.04 -0.22 -0.04 0.01 -0.14 0.07 0.02 -0.20 0.10 -0.01 0.33 -0.37 -0.14 -0.03 0.10 0.29 -0.14 -0.03 -0.12 0.26 -0.10 0.03 0.21 -0.18 -0.07 -0.11 0.10 -0.15 -0.11 0.09 -0.05 0.06 -0.02 -0.33 -0.14 0.09 -0.12 0.00 -0.01 -0.09 -0.20 0.18 -0.09 0.54 -0.30 -0.19 0.20 -0.01 -0.12 -0.13 -0.05 0.00 0.07 0.13 0.31 0.01 0.01 0.05 -0.06 -0.04 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0.135734e+01 0.132688 0.305525 6 0.129030e+01 0.110691 0.254876 7 0.127713e+01 0.106234 0.244613 8 0.117977e+01 0.071797 0.165319 9 0.111060e+01 0.045557 0.104900 10 0.107338e+01 0.030754 0.070813 11 0.105863e+01 0.024743 0.056973 0.100000e+01 0.000000 0.000000 0.664812e+08 7.822699 18.012430 0.451358e+06 5.654521 13.020015 000006418 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8307 0.9536 2.6113 3.3286 -47.6211 -58.7978 -54.0129 -0.1161 -0.3049 -2.0156 5.8562 -5.3205 -0.5356 -0.1161 -0.3049 -2.0156 38.1065 3.8401 2.8466 -4.3625 -3.0713 -1.3596 -2.6493 3.9018 3.4249 -5.1378 -410.9425 -441.2145 -287.0880 -5.4602 0.4259 9.9606 -10.5518 1.3812 -4.2912 -166.7975 -145.6598 -120.2268 -3.8692 8.5388 1.4767 (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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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