Gaussian 09 GINC-KIMIK2122 CBGUSER 000032018 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 267.9036999999999 0 1 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19ClClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s5s6;s4s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30540.inp" -scrdir="/scratch/" chk=000032018.chk nprocshared=8 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 000032018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 0 0 0 0 0 0 0 0 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 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 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 13 14 14 8 10 12 14 13 7 13 16 8 9 11 10 15 12 12 17 14 18 19 1.7278 1.7287 1.7289 1.7706 1.2282 1.3982 1.3999 1.0176 1.3949 1.3948 1.3949 1.3949 1.0799 1.3948 1.3949 1.0881 1.5105 1.0925 1.0934 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 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 A28 A29 A30 7 7 13 6 6 8 1 1 7 7 7 10 2 2 9 8 8 12 3 3 10 5 5 6 4 4 4 13 13 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 16 16 8 9 9 7 11 11 10 15 15 9 12 12 12 17 17 10 11 11 6 14 14 13 18 19 18 19 19 128.0384 114.6645 117.2968 121.4257 118.5778 119.9964 121.4969 118.503 120.0001 120.0075 123.9883 116.0041 117.8255 122.1787 119.9957 120.0013 119.9417 120.057 122.1675 117.8334 119.9989 126.9804 120.4405 112.5702 107.7593 108.4665 109.1569 112.8521 109.3339 109.2039 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 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 D34 D35 D36 D37 D38 13 13 16 16 7 7 16 16 6 6 9 9 6 6 8 8 1 1 7 7 7 7 15 15 2 2 9 9 8 8 17 17 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 8 9 5 14 5 14 1 11 1 11 10 15 10 15 12 17 12 17 2 12 2 12 3 11 3 11 3 10 3 10 4 18 19 4 18 19 179.9389 0.0112 -0.2746 179.7977 -1.0996 179.9918 179.1188 0.2102 0.0428 -179.9313 179.9695 -0.0046 179.9333 -0.1618 0.0045 179.9094 -179.9796 -0.0088 -0.0047 179.9661 -179.8849 0.005 0.2028 -179.9073 0.018 179.8706 -179.8669 -0.0143 179.8731 0.0142 -0.0977 -179.9566 -58.832 -178.5615 59.6932 120.1568 0.4272 -121.3181 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 97 114 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 19 19 19 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= 6105 NPrTT= 29225 LenC2= 5107 LenP2D= 16164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.19D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.01600 0.01699 0.01986 0.02018 0.02154 0.02156 0.02156 0.02156 0.02157 0.02160 0.02175 0.02360 0.03740 0.06407 0.07125 0.14024 0.14963 0.15994 0.16035 0.16211 0.18709 0.21955 0.22775 0.23469 0.23973 0.24746 0.24945 0.25002 0.25007 0.25286 0.27399 0.30929 0.32636 0.32864 0.34451 0.34769 0.35036 0.35570 0.36632 0.42469 0.42714 0.44381 0.44836 0.45327 0.46417 0.46474 0.46634 0.49234 0.60402 0.89989 RFO step: Lambda=-3.83013849D-08. 1 2 0.00039407 0.00000021 0.00000033 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A28 A29 A30 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 D34 D35 D36 D37 D38 3.44880 3.41364 3.41186 3.57528 2.39596 2.67321 2.61045 1.94681 2.68784 2.68401 2.64879 2.65767 2.06303 2.66640 2.66552 2.06426 2.89337 2.07833 2.07823 2.22347 2.03106 2.02866 2.08143 2.14599 2.05577 2.08530 2.06572 2.13216 2.09831 2.07666 2.10822 2.06007 2.11114 2.11198 2.08137 2.10370 2.09811 2.12827 2.06815 2.08677 2.19622 2.03794 2.04902 2.01647 1.85407 1.85413 1.90800 1.90846 1.92073 3.13898 -0.00358 -0.00362 3.13701 -0.00078 3.14126 -3.14136 0.00067 -0.00096 3.14043 3.14155 -0.00024 -3.14021 0.00111 0.00043 -3.14144 3.14125 -0.00022 -0.00014 3.14157 3.14128 -0.00024 -0.00004 -3.14155 -0.00028 3.14152 3.14123 -0.00015 -3.14106 0.00034 0.00042 -3.14137 3.13802 1.04855 -1.05526 -0.00397 -2.09344 2.08593 0.00002 0.00000 -0.00001 0.00002 -0.00009 0.00000 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00004 0.00002 -0.00006 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00007 0.00002 0.00001 -0.00007 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00005 -0.00004 -0.00002 0.00005 0.00008 0.00004 -0.00012 0.00001 -0.00005 -0.00011 -0.00007 -0.00010 -0.00006 -0.00050 -0.00059 -0.00051 -0.00060 -0.00002 0.00010 -0.00005 0.00006 -0.00016 -0.00029 -0.00012 -0.00026 0.00011 0.00015 -0.00001 0.00004 -0.00026 0.00013 -0.00012 0.00026 0.00008 0.00033 -0.00032 -0.00007 0.00024 0.00001 0.00020 -0.00003 0.00067 0.00063 0.00076 0.00075 0.00071 0.00084 0.00005 -0.00004 -0.00006 0.00011 -0.00012 -0.00001 0.00005 -0.00002 0.00005 -0.00005 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 -0.00002 0.00004 -0.00004 0.00007 -0.00003 -0.00002 0.00007 -0.00005 0.00000 -0.00001 0.00001 0.00005 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00005 -0.00004 0.00007 0.00008 -0.00015 -0.00005 -0.00011 0.00000 0.00019 -0.00008 0.00005 -0.00037 -0.00035 -0.00034 -0.00032 0.00012 0.00008 0.00009 0.00005 0.00018 0.00005 0.00016 0.00003 -0.00012 -0.00008 -0.00011 -0.00006 -0.00006 -0.00006 0.00006 0.00007 -0.00004 0.00009 -0.00009 0.00004 0.00010 0.00014 -0.00004 0.00001 -0.00004 -0.00008 -0.00004 -0.00009 0.00014 0.00017 0.00005 0.00018 0.00021 0.00009 0.00004 -0.00001 -0.00003 0.00003 -0.00010 0.00000 -0.00001 0.00000 0.00006 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00008 -0.00003 0.00004 -0.00008 0.00012 -0.00004 -0.00001 0.00004 -0.00003 0.00002 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 0.00004 -0.00003 0.00013 0.00004 -0.00016 0.00000 -0.00003 0.00004 0.00006 -0.00007 0.00000 -0.00048 -0.00043 -0.00044 -0.00039 -0.00038 -0.00051 -0.00042 -0.00055 0.00015 0.00014 0.00011 0.00010 -0.00028 -0.00037 -0.00023 -0.00032 0.00005 0.00010 0.00006 0.00010 -0.00030 0.00022 -0.00021 0.00030 0.00018 0.00047 -0.00035 -0.00006 0.00021 -0.00008 0.00016 -0.00012 0.00081 0.00080 0.00081 0.00093 0.00092 0.00093 3.44884 3.41363 3.41184 3.57531 2.39586 2.67322 2.61043 1.94680 2.68789 2.68397 2.64878 2.65766 2.06303 2.66641 2.66552 2.06426 2.89328 2.07830 2.07826 2.22338 2.03118 2.02862 2.08142 2.14603 2.05574 2.08532 2.06571 2.13215 2.09835 2.07665 2.10819 2.06008 2.11113 2.11198 2.08141 2.10368 2.09810 2.12825 2.06819 2.08675 2.19635 2.03798 2.04886 2.01648 1.85404 1.85417 1.90806 1.90838 1.92073 3.13851 -0.00400 -0.00405 3.13662 -0.00116 3.14075 3.14141 0.00012 -0.00081 3.14058 -3.14153 -0.00015 -3.14049 0.00074 0.00019 3.14143 3.14130 -0.00013 -0.00008 -3.14151 3.14098 -0.00002 -0.00025 -3.14125 -0.00010 -3.14119 3.14088 -0.00021 -3.14085 0.00026 0.00058 -3.14150 3.13883 1.04935 -1.05445 -0.00304 -2.09252 2.08686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000016 0.002500 0.000394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.265815e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 8 9 9 10 11 11 13 14 14 8 10 12 14 13 7 13 16 8 9 11 10 15 12 12 17 14 18 19 1.825 1.8064 1.8055 1.892 1.2679 1.4146 1.3814 1.0302 1.4223 1.4203 1.4017 1.4064 1.0917 1.411 1.4105 1.0924 1.5311 1.0998 1.0997 -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 = 0.0|-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 A28 A29 A30 7 7 13 6 6 8 1 1 7 7 7 10 2 2 9 8 8 12 3 3 10 5 5 6 4 4 4 13 13 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 16 16 8 9 9 7 11 11 10 15 15 9 12 12 12 17 17 10 11 11 6 14 14 13 18 19 18 19 19 127.3952 116.3713 116.2336 119.2571 122.9559 117.7869 119.4791 118.357 122.1639 120.2244 118.9836 120.792 118.0331 120.9593 121.0076 119.254 120.5334 120.2127 121.9407 118.496 119.5632 125.8343 116.7654 117.4003 115.5355 106.2302 106.234 109.3201 109.3465 110.05 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D34 D35 D36 D37 13 13 16 16 7 7 16 16 6 6 9 9 6 6 8 8 1 1 7 7 7 7 15 15 2 2 9 9 8 8 17 17 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 8 9 5 14 5 14 1 11 1 11 10 15 10 15 12 17 12 17 2 12 2 12 3 11 3 11 3 10 3 10 4 18 19 4 18 179.8505 -0.205 -0.2073 179.7372 -0.0446 179.9808 180.0131 0.0385 -0.0549 179.9334 -180.0023 -0.0139 -179.9208 0.0636 0.0244 180.0088 179.9805 -0.0127 -0.008 -180.0011 179.9819 -0.0135 -0.0022 -179.9976 -0.016 -180.0042 179.9793 -0.0089 -179.9692 0.0194 0.024 -179.9874 179.7954 60.0777 -60.462 -0.2277 -119.9454 -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|-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 0 0 0 267.9036999999999 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74382 1.22404 0.97457 1.00950 1.08889 0.92941 1.80093 1.78499 1.80283 0.22689 0.22814 0.22741 0.90614 0.70432 0.92357 0.88763 0.56296 0.95974 0.74383 1.22403 0.97467 1.00942 1.09323 0.91774 1.80202 1.78416 1.80231 0.22676 0.22831 0.22746 0.92136 0.69299 0.91674 0.88564 0.54777 0.95260 0.74382 1.22403 0.97457 1.00966 1.09191 0.91926 1.78248 1.80379 1.80228 0.22843 0.22667 0.22749 0.67179 0.94335 0.91615 0.51257 0.92787 0.95278 0.74383 1.22404 0.97385 1.01203 1.08698 0.91810 1.79743 1.80109 1.78985 0.22780 0.22742 0.22821 0.85516 0.90310 0.76186 0.84735 0.90492 0.65720 1.13247 0.85920 0.97490 0.84551 1.32376 1.06009 1.01686 0.41984 0.19567 0.36265 1.15912 0.83111 0.82519 0.73541 0.97380 1.00166 1.15699 0.13124 0.16408 0.48113 1.17428 0.81401 0.76630 0.21135 0.83017 0.95063 0.84015 -0.11198 -0.38341 0.18092 1.17426 0.81392 0.73616 0.70522 0.94360 0.80066 0.88544 0.21919 -0.06836 0.26801 1.17427 0.81398 0.75124 0.52903 0.92472 0.95029 0.78445 -0.01952 0.12731 0.21041 1.17432 0.81387 0.74069 0.66977 0.94598 0.81494 0.84729 0.01965 -0.09767 0.24596 1.17432 0.81403 0.75117 0.49524 0.91584 0.93200 0.79230 0.02104 0.08704 0.20687 1.17431 0.81393 0.74331 0.63746 0.80343 0.94749 0.86290 -0.06780 -0.00755 0.24169 1.17448 0.81416 0.79207 0.19103 0.89464 0.86286 0.75336 0.02873 0.04055 0.15592 1.17423 0.81409 0.72542 0.84105 0.87467 0.94700 0.86705 0.13567 0.23023 0.16003 0.50237 0.15497 0.49258 0.19683 0.50949 0.20984 0.51610 0.22231 0.50725 0.19390 -0.5890 -4.1233 -1.3737 4.3858 -112.7116 -109.8279 -108.3205 6.0121 6.2272 0.5922 -2.4249 0.4587 1.9662 6.0121 6.2272 0.5922 -22.8684 -9.9479 -23.3289 -2.7649 -39.2081 -33.8187 -17.4492 2.7642 -6.1640 -3.2120 -5452.7106 -1724.7314 -205.0671 -59.8646 178.3024 -68.6662 -8.6433 64.3719 -9.7294 -1167.8207 -901.1021 -332.4765 2.6006 20.2257 -38.3122 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.9036999999999 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19ClClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s5s6;s4s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.422825 0.000000 5.531653 3.295491 0.000000 4.405268 8.232070 8.948063 0.000000 5.367627 5.002516 7.013283 4.071073 0.000000 3.032611 5.249829 6.066719 3.020891 2.359348 0.000000 2.812225 4.096952 4.653481 4.381845 2.984311 1.414604 0.000000 1.825028 4.597814 4.078904 4.969733 4.392047 2.447622 1.422341 0.000000 4.122066 2.762075 4.128717 5.493242 2.886362 2.490856 1.420315 2.433906 0.000000 4.616595 1.806423 2.818895 6.784084 4.234795 3.764002 2.450761 2.791676 1.406379 0.000000 2.779471 4.113945 2.771175 6.371409 5.384341 3.746831 2.471922 1.401682 2.831511 2.438122 0.000000 4.098210 2.806508 1.805481 7.167519 5.320525 4.262074 2.848281 2.426248 2.452212 1.410997 1.410534 0.000000 4.382170 5.583055 7.028297 2.901930 1.267888 1.381389 2.506560 3.763327 3.027647 4.431043 4.971453 5.242204 0.000000 5.050928 7.106573 8.476203 1.891955 2.387524 2.489824 3.852259 4.914930 4.548316 5.946048 6.236436 6.675132 1.531104 0.000000 4.982347 2.889835 4.996380 5.513237 2.152492 2.728728 2.170670 3.423930 1.091708 2.177544 3.923214 3.443532 2.726177 4.232715 0.000000 2.480250 6.139766 6.556212 2.397064 3.234463 1.030206 2.087362 2.586958 3.386362 4.537921 3.986250 4.786246 2.056133 2.578393 3.743986 0.000000 2.900756 4.981903 2.893898 6.989696 6.421271 4.618116 3.459127 2.171110 3.923864 3.430863 1.092359 2.175674 5.914201 7.082991 5.015562 4.674982 0.000000 5.756045 7.496108 9.029669 2.439713 2.695818 3.202563 4.490505 5.587481 5.062661 6.450965 6.875487 7.247947 2.160573 1.099804 4.640372 3.334547 7.737711 0.000000 5.748404 7.500333 9.029473 2.439733 2.698737 3.200221 4.488752 5.583390 5.064285 6.452510 6.872348 7.247308 2.160872 1.099749 4.644598 3.330836 7.733400 1.802319 0.000000 0.7096222 0.2168274 0.1662603 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= 169 169 169 169 169 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 6105 NPrTT= 29225 LenC2= 5109 LenP2D= 16060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.86D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 170 170 170 170 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2276.90750280896 -2276.81059847071 0.096904338256 -2277.05087867686 -0.240280206156 -2277.02665440720 0.024224269662 -2277.14935285053 -0.122698443328 -2277.15272463966 -0.003371789129 -2277.15397000143 -0.001245361776 -2277.15406485954 -0.000094858104 -2277.15407023737 -0.000005377831 -2277.15407164777 -0.000001410398 -2277.15425763626 -0.000185988497 -2277.15425777100 -0.000000134733 -2277.15425747824 0.000000292760 -2277.15425801842 -0.000000540188 -2277.15425804682 -0.000000028394 -2277.15425804983 -0.000000003013 -2277.15425804993 -0.000000000098 -2277.15425804998 -0.000000000049 -2277.15425804997 0.000000000008 -2277.15425805 19 2.271061379717e+03 -7.900095710340e+03 2.097707771478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854191. IVT= 120508 IEndB= 120508 NGot= 2818572288 MDV= 2679782250 LenX= 2679782250 LenY= 2679748685 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.31715211e-01 -1.62222164e+00 -5.40454942e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.017907407 -0.039721547 -0.000426703 0.014368994 0.033750607 0.000283582 0.038075998 0.005834061 0.002788974 -0.027891576 0.011633744 0.031316437 0.013128499 0.043852592 -0.001703714 -0.008015923 -0.004879975 -0.001990992 -0.019724860 0.015094321 -0.001902134 0.022082702 0.020260375 0.001109821 0.017658549 0.013009530 0.000847481 -0.011173207 -0.019141621 -0.000410418 -0.000733936 -0.007113915 0.000078111 -0.013308185 -0.006445690 -0.000765965 -0.001068142 -0.039574540 -0.001752661 0.011931153 -0.015414325 -0.023493119 -0.011487390 0.000194442 -0.000544101 -0.004201713 -0.004972983 0.000546751 0.002374776 -0.002318006 0.000257061 -0.001215224 -0.006198342 -0.000804860 -0.002893107 0.002151272 -0.003433551 0.043852592 0.015859781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2277.18256815145 -2277.18266368924 -0.000095537786 -2277.18266394348 -0.000000254240 -2277.18271748308 -0.000053539603 -2277.18271405475 0.000003428333 -2277.18271801448 -0.000003959728 -2277.18271801632 -0.000000001840 -2277.18271804759 -0.000000031272 -2277.18271804838 -0.000000000791 -2277.18271804857 -0.000000000193 -2277.18271804855 0.000000000027 -2277.18271804857 -0.000000000021 -2277.18271805 12 2.269979740467e+03 -7.869841462195e+03 2.083191517444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854191. IVT= 120508 IEndB= 120508 NGot= 2818572288 MDV= 2679782250 LenX= 2679782250 LenY= 2679748685 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= 16653 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 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 V V V V V V V V V V V V V V V V V V V V V V V V 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0.00053 0.00025 0.00023 0.00374 0.00024 0.00015 0.00057 0.00021 0.00041 -0.00016 0.00008 -0.00007 0.00013 0.00011 -0.00003 0.00038 0.00001 -0.00001 0.00036 0.00007 -0.00166 0.00002 -0.01357 -0.00236 -0.00036 0.00211 -0.01349 0.00452 0.00196 0.00073 -0.00194 0.01110 0.01423 0.01578 -0.01748 -0.01567 0.03387 0.00887 0.07610 0.01368 -0.00147 -0.00718 -0.04717 0.07168 0.05082 0.02422 -0.05373 -0.00492 0.01436 0.00317 -0.00637 0.02581 0.04865 0.03074 -0.13517 -0.00055 0.05285 0.02239 -0.00337 -0.04916 -0.19713 -0.04554 -0.01353 -0.07557 0.01441 -0.21994 0.04045 -0.81140 -0.09189 -0.66248 1.05484 0.46999 0.12736 -0.30187 -1.61778 0.07506 -0.15166 -0.22984 0.19353 -0.54557 -0.75377 -0.48043 -0.02949 -0.50994 -0.02904 -0.04097 -0.22206 0.24409 -0.11158 -0.13401 0.27765 -0.23382 0.00806 -0.19650 -0.25117 0.01047 -0.12844 0.33453 0.39226 -0.42309 0.01523 0.14019 -0.02992 -0.01892 -0.12347 0.31223 0.22668 -0.13279 0.06842 0.14644 0.02090 -0.05497 -0.12764 -0.29860 0.06798 0.31539 -0.04290 -0.14590 0.06402 0.00647 0.35545 -0.20672 -0.02218 -0.86584 -0.68611 -0.29033 0.38032 -0.86037 -0.61331 -0.25814 -0.32300 0.36189 0.52131 0.33450 2.24939 -0.64976 0.39410 0.13748 0.31977 0.78155 -0.15792 -0.38327 0.09933 0.08149 -0.01042 -0.00282 -0.00369 0.16125 -0.02731 -0.02045 0.00298 -0.05332 -0.00790 0.00638 -0.03131 0.00237 -0.00482 -0.04679 -0.02831 -0.01590 -0.05243 -0.11772 0.02397 -0.11616 0.03975 0.00639 0.00231 0.01007 0.00352 0.00846 0.00058 -0.00955 -0.00507 -0.00361 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22400 0.97494 1.00971 1.09082 0.93443 1.79960 1.78580 1.80186 0.22723 0.22863 0.22771 0.88624 0.70762 0.90845 0.88420 0.63799 0.95345 0.74385 1.22400 0.97492 1.00973 1.09457 0.92214 1.80058 1.78517 1.80148 0.22716 0.22866 0.22772 0.89943 0.70016 0.90398 0.88420 0.61787 0.94510 0.74384 1.22400 0.97488 1.00985 1.09444 0.92155 1.78098 1.80367 1.80257 0.22894 0.22695 0.22761 0.64730 0.93846 0.91805 0.53789 0.94512 0.96316 0.74384 1.22402 0.97432 1.01160 1.08651 0.92557 1.80161 1.78341 1.80213 0.22767 0.22913 0.22778 0.90474 0.67378 0.91116 0.97485 0.59645 0.95856 1.13254 0.85916 0.97597 0.86771 1.29728 1.03460 1.03857 0.43356 0.22809 0.37421 1.15911 0.83113 0.82453 0.73331 0.96356 1.03010 1.13619 0.12534 0.19216 0.44348 1.17434 0.81409 0.76385 0.26329 0.82010 0.92720 0.83975 -0.10437 -0.33214 0.14672 1.17442 0.81391 0.73526 0.75004 0.91915 0.77080 0.86274 0.18383 -0.03364 0.24214 1.17432 0.81402 0.75132 0.54247 0.91307 0.92665 0.79450 -0.01096 0.14682 0.21469 1.17443 0.81392 0.73892 0.69629 0.92033 0.79370 0.83830 -0.03310 -0.06683 0.21792 1.17435 0.81406 0.75289 0.50815 0.90786 0.92036 0.79971 0.02149 0.09645 0.20584 1.17442 0.81397 0.73983 0.67625 0.77181 0.92589 0.85748 -0.04894 -0.01196 0.22060 1.17453 0.81419 0.79402 0.22239 0.89115 0.84501 0.75038 0.03857 0.05737 0.14950 1.17445 0.81401 0.73365 0.84102 0.91296 0.71286 0.97692 0.16730 0.08206 0.25723 0.49700 0.16279 0.47483 0.18844 0.50571 0.20900 0.50328 0.19455 0.50332 0.19449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl O N C C C C C C C C H H H H H -0.026524 0.009282 0.010718 -0.057126 -0.241692 -0.438916 0.687168 -0.418637 -0.266884 -0.093885 -0.201165 -0.119356 0.262885 -0.672464 0.340214 0.336734 0.285295 0.302163 0.302189 0.00000 -6.39634776e-01 -6.83111921e-01 1.36565688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6258 -1.7363 0.3471 2.4038 -106.6399 -114.2325 -108.9755 -4.8806 1.7126 1.2855 3.3094 -4.2832 0.9738 -4.8806 1.7126 1.2855 -100.6042 69.1348 7.1402 -0.2894 28.8937 0.3924 -26.2837 25.5303 9.4289 -7.0256 -5066.9724 -1899.1093 -247.6402 -635.8374 -24.0774 -474.1675 190.9220 -63.6177 205.7566 -1222.8483 -885.7953 -367.4681 70.3675 -37.7111 -164.3461 0 -2277.182718 4.203E-9 2.619E-5 2.460442,-3.1844356,0.7239936,-3.6286348,1.2732399,0.9557626 C01 [X(C8H5Cl4N1O1)] -0.6396348 -0.6831119 0.1365657 @ -0.000005473 -0.000018158 0.000002771 0.000001556 -0.000004058 -0.000015343 -0.000006784 0.000001357 -0.000015788 0.000003273 -0.000016123 0.000012142 -0.000027468 -0.000079634 0.000035085 -0.000027521 -0.000042713 0.000024163 -0.000021231 0.000057270 -0.000034463 0.000032658 -0.000005741 0.000001864 0.000012110 -0.000029403 -0.000003156 -0.000014910 0.000015457 0.000026340 -0.000014563 0.000006806 -0.000009391 0.000017657 -0.000007738 0.000006030 0.000020568 0.000110064 -0.000019141 0.000043110 0.000000776 -0.000032626 0.000000979 -0.000002815 -0.000011846 -0.000011376 0.000007023 -0.000000860 -0.000000396 -0.000001896 -0.000007926 0.000002369 -0.000003387 0.000022794 -0.000004560 0.000012913 0.000019353 267.9036999999999 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19ClClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s5s6;s4s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000032018 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5Cl4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.9036999999999 0 1 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19ClClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s5s6;s4s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8919.inp" -scrdir="/scratch/" chk=000032018-Freq.chk nprocshared=4 mem=3GB #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 000032018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 0 0 0 0 0 0 0 0 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 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| 0.000201 0.000047 0.020446 0.004499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.554467e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1239.4874837974 182 404 182 68 68 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.9036999999999 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19ClClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s5s6;s4s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.422825 0.000000 5.531652 3.295492 0.000000 4.405269 8.232070 8.948063 0.000000 5.367627 5.002515 7.013283 4.071073 0.000000 3.032611 5.249829 6.066719 3.020892 2.359347 0.000000 2.812226 4.096952 4.653481 4.381846 2.984310 1.414603 0.000000 1.825028 4.597814 4.078904 4.969733 4.392046 2.447622 1.422341 0.000000 4.122066 2.762075 4.128717 5.493243 2.886363 2.490856 1.420315 2.433905 0.000000 4.616595 1.806423 2.818895 6.784084 4.234795 3.764002 2.450761 2.791676 1.406379 0.000000 2.779471 4.113946 2.771175 6.371409 5.384341 3.746831 2.471923 1.401682 2.831511 2.438122 0.000000 4.098210 2.806509 1.805481 7.167519 5.320525 4.262074 2.848282 2.426248 2.452212 1.410997 1.410534 0.000000 4.382170 5.583055 7.028297 2.901930 1.267888 1.381389 2.506559 3.763326 3.027647 4.431043 4.971452 5.242203 0.000000 5.050928 7.106572 8.476203 1.891955 2.387524 2.489825 3.852259 4.914930 4.548316 5.946048 6.236436 6.675132 1.531104 0.000000 4.982347 2.889834 4.996380 5.513237 2.152492 2.728728 2.170670 3.423930 1.091708 2.177543 3.923214 3.443532 2.726177 4.232715 0.000000 2.480251 6.139766 6.556212 2.397065 3.234463 1.030206 2.087362 2.586957 3.386362 4.537921 3.986250 4.786246 2.056133 2.578394 3.743986 0.000000 2.900756 4.981904 2.893898 6.989696 6.421271 4.618116 3.459128 2.171111 3.923864 3.430863 1.092359 2.175674 5.914201 7.082992 5.015562 4.674982 0.000000 5.756045 7.496107 9.029669 2.439713 2.695818 3.202563 4.490504 5.587480 5.062661 6.450965 6.875486 7.247947 2.160573 1.099803 4.640372 3.334547 7.737711 0.000000 5.748404 7.500333 9.029473 2.439732 2.698738 3.200221 4.488751 5.583389 5.064285 6.452510 6.872348 7.247308 2.160872 1.099749 4.644598 3.330836 7.733400 1.802319 0.000000 C8H5Cl4NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.9036999999999 AuxInfo=1/0/N:11,9,14,12,10,8,7,13,4,3,2,1,6,5/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,14.1/rA:19ClClClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s2s9;s8;s3s10s11;s5s6;s4s13;s9;s6;s11;s14;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.7096221 0.2168274 0.1662603 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= 6105 NPrTT= 29225 LenC2= 5109 LenP2D= 16060. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.86D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 170 170 170 170 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2276.94995171158 -2276.55752806893 0.392423642648 -2277.04508382104 -0.487555752109 -2277.12270545446 -0.077621633422 -2277.17502400078 -0.052318546315 -2277.18128953181 -0.006265531038 -2277.18246981045 -0.001180278634 -2277.18258059942 -0.000110788967 -2277.18259938967 -0.000018790255 -2277.18260622369 -0.000006834017 -2277.18272811932 -0.000121895629 -2277.18272716825 0.000000951069 -2277.18272844241 -0.000001274160 -2277.18272846119 -0.000000018781 -2277.18272854210 -0.000000080916 -2277.18272854487 -0.000000002766 -2277.18272854493 -0.000000000065 -2277.18272854498 -0.000000000045 -2277.18272854498 0.000000000004 -2277.18272854 19 2.269979657344e+03 -7.869841082880e+03 2.083191213193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854119. IVT= 120436 IEndB= 120436 NGot= 402653184 MDV= 263863218 LenX= 263863218 LenY= 263829653 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= 16653 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141739718. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.29D-14 1.67D-09 XBig12= 4.13D+02 1.25D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.29D-14 1.67D-09 XBig12= 1.15D+02 2.85D+00. 57 vectors produced by pass 2 Test12= 1.29D-14 1.67D-09 XBig12= 1.01D+00 1.41D-01. 57 vectors produced by pass 3 Test12= 1.29D-14 1.67D-09 XBig12= 2.03D-03 5.89D-03. 53 vectors produced by pass 4 Test12= 1.29D-14 1.67D-09 XBig12= 9.92D-07 1.20D-04. 19 vectors produced by pass 5 Test12= 1.29D-14 1.67D-09 XBig12= 9.96D-11 1.38D-06. 2 vectors produced by pass 6 Test12= 1.29D-14 1.67D-09 XBig12= 2.08D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 302 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.603 5.988 156.156 0.056 -0.061 52.396 360.452 25.076 337.210 0.132 -0.239 75.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT775.200S Mon May 1 02:51:08 2017 -100.74046 -100.72685 -100.72341 -100.72327 -18.77814 -14.07922 -10.04782 -10.00257 -10.00219 -9.99915 -9.99846 -9.99067 -9.95747 -9.94604 -9.21934 -9.20571 -9.20217 -9.20202 -7.04510 -7.03196 -7.03135 -7.03102 -7.02843 -7.02769 -7.01760 -7.01700 -7.01464 -7.01410 -7.01351 -7.01339 -0.99255 -0.90810 -0.85513 -0.82472 -0.80266 -0.79607 -0.77210 -0.71657 -0.69174 -0.66928 -0.61784 -0.58418 -0.55925 -0.52190 -0.47513 -0.46291 -0.46011 -0.45919 -0.42934 -0.41870 -0.41241 -0.40353 -0.38478 -0.37998 -0.37812 -0.36672 -0.34781 -0.32080 -0.30904 -0.30690 -0.29999 -0.29592 -0.28542 -0.27839 -0.27757 -0.24844 -0.24382 -0.22667 -0.09129 -0.07797 -0.06834 -0.05987 -0.04129 -0.03789 0.00279 0.06320 0.06626 0.08167 0.11041 0.12636 0.14085 0.15681 0.15765 0.16320 0.18319 0.19816 0.21002 0.22792 0.24463 0.25566 0.26468 0.27793 0.28726 0.30825 0.31570 0.31887 0.33224 0.33638 0.33980 0.34133 0.35953 0.36772 0.37135 0.38194 0.39783 0.40527 0.43499 0.46442 0.47004 0.48469 0.48884 0.50009 0.52780 0.54069 0.55495 0.57571 0.60547 0.61230 0.62343 0.63686 0.65166 0.67439 0.67478 0.67735 0.68357 0.70412 0.72734 0.73391 0.75821 0.76143 0.76421 0.81661 0.83770 0.86428 0.87091 0.89930 0.91862 0.93155 0.96317 0.99279 1.02754 1.03513 1.04970 1.10005 1.12272 1.16859 1.18531 1.24462 1.29089 1.34647 1.41338 1.65653 5.83662 5.83768 5.84599 5.86685 5.87139 5.87423 5.87962 5.88792 5.89209 5.90279 5.91512 5.94316 8.66998 8.72907 8.83424 8.89392 22.21636 22.36642 22.48104 22.54627 22.55393 22.61512 22.65190 22.74368 31.46247 41.50930 217.54889 217.62279 217.74157 217.80885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl O N C C C C C C C C H H H H H -0.026509 0.009284 0.010674 -0.057121 -0.241736 -0.439020 0.687350 -0.418672 -0.267137 -0.093918 -0.201254 -0.119238 0.263040 -0.672467 0.340297 0.336751 0.285325 0.302158 0.302191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl Cl Cl O N C C C C C C C C -0.026509 0.009284 0.010674 -0.057121 -0.241736 -0.102269 0.687350 -0.418672 0.073160 -0.093918 0.084072 -0.119238 0.263040 -0.068117 0.00000 8.07528390e-01 4.92473349e-01 3.79944814e-04 2.12602519e+02 5.98829527e+00 1.56156346e+02 5.58553771e-02 -6.12172647e-02 5.23956278e+01 -5.1709 -1.8396 -0.0034 -0.0027 -0.0009 4.0510 26.7334 50.0191 76.8075 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 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 26.7111 50.0175 76.8063 81.4054 98.0681 144.3044 163.1375 179.6346 197.7032 240.5684 262.1009 312.4158 355.8889 365.8799 400.7862 448.2330 478.1199 503.2313 556.6384 575.5074 619.4068 664.3082 695.2286 702.2865 752.5532 778.0598 855.2152 904.1457 908.3533 920.9977 947.6458 1031.0396 1117.4158 1156.1752 1211.9007 1240.0385 1254.2963 1262.4968 1360.8946 1372.1775 1419.8085 1446.3029 1510.1287 1571.2762 1596.5333 1606.3163 3069.2745 3150.0927 3183.0877 3185.5245 3411.4187 13.6431 11.2727 3.3274 17.7853 10.2138 22.7292 6.5499 28.9731 20.4720 5.7448 14.2394 26.4780 13.4470 8.4723 12.4522 3.2626 8.2927 7.2662 3.4682 6.9697 7.5333 7.3786 6.4502 3.0922 8.3143 1.2336 1.4181 7.6977 1.7355 1.3979 6.4998 5.5676 1.8866 1.1099 3.3105 1.3438 3.0556 1.1892 5.1691 10.2826 1.0942 2.9114 3.2394 4.0538 8.0261 6.2761 1.0566 1.1090 1.0928 1.0936 1.0767 0.0057 0.0166 0.0116 0.0694 0.0579 0.2789 0.1027 0.5508 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