Gaussian 09 GINC-KIMIK2075 CBGUSER 000138452 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.4552999999999 0 1 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21ClClClC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18198.inp" -scrdir="/scratch/" chk=000138452.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 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 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 R20 R21 1 2 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 7 8 9 7 8 10 7 9 11 8 9 12 13 14 15 16 17 18 19 20 21 1.7339 1.7345 1.7346 1.3948 1.3949 1.4995 1.3948 1.3949 1.4996 1.395 1.3949 1.4995 1.0939 1.094 1.0948 1.0939 1.0948 1.094 1.0949 1.094 1.094 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 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 A31 A32 A33 A34 A35 A36 7 7 8 7 7 9 8 8 9 1 1 4 2 2 4 3 3 5 4 4 4 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 10 10 9 11 11 9 12 12 4 5 5 4 6 6 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 120.0065 120.0003 119.9931 120.0097 119.9863 120.004 119.9944 119.9898 120.0158 119.9981 120.0089 119.9929 120.0073 119.9934 119.9993 120.0014 120.0015 119.9971 112.9062 112.9032 109.9546 103.4321 108.6826 108.6784 112.9428 109.9526 112.8658 108.6663 103.4416 108.6883 109.9546 112.9555 112.8459 108.6564 108.7018 103.4434 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 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 D39 D40 D41 D42 8 8 10 10 7 7 10 10 7 7 7 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 12 1 5 1 5 2 6 2 6 13 14 15 13 14 15 1 4 1 4 3 6 3 6 16 17 18 16 17 18 2 4 2 4 3 5 3 5 19 20 21 19 20 21 -179.8714 0.0047 0.0787 179.9549 -179.9781 0.0 0.0717 -179.9502 -148.4988 -31.6087 89.9426 31.4514 148.3414 -90.1073 179.8714 -0.0047 -0.0788 -179.9549 179.9781 0.0 -0.0717 179.9501 148.7419 -89.6967 31.8403 -31.2083 90.3532 -148.1098 179.9734 -0.0047 -0.0107 -179.9889 -179.9734 0.0047 0.0107 179.9889 89.5818 -148.8593 -31.9603 -90.4023 31.1566 148.0555 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 109 126 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 21 21 21 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= 5253 NPrTT= 25029 LenC2= 4780 LenP2D= 15441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.89D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00772 0.00773 0.00773 0.01575 0.01589 0.01589 0.02149 0.02156 0.02157 0.02158 0.02158 0.02239 0.07191 0.07194 0.07202 0.07326 0.07328 0.07329 0.13867 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16054 0.16565 0.24994 0.24995 0.24996 0.24999 0.25000 0.25000 0.25000 0.25011 0.27873 0.32035 0.32082 0.32426 0.32432 0.33328 0.34256 0.34263 0.34282 0.34352 0.34355 0.34357 0.34361 0.34364 0.34633 0.42765 0.42766 0.46471 0.46478 0.46488 0.50815 RFO step: Lambda=-7.69093106D-06. 1 2 3 0.00262592 0.00000695 0.00000000 0.00000531 0.00000176 0.00000176 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A31 A32 A33 A34 A35 A36 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 D39 D40 D41 D42 3.46323 3.46348 3.46361 2.68032 2.68030 2.86154 2.68037 2.68044 2.86175 2.68042 2.68045 2.86165 2.08049 2.08056 2.09221 2.08040 2.09221 2.08059 2.09217 2.08044 2.08066 2.01195 2.13553 2.13569 2.01226 2.13511 2.13580 2.01243 2.13472 2.13602 2.05325 2.05291 2.17683 2.05321 2.05314 2.17663 2.05334 2.05342 2.17623 1.93633 1.93667 1.93308 1.90836 1.87375 1.87347 1.93660 1.93259 1.93709 1.87395 1.90808 1.87332 1.93320 1.93685 1.93651 1.87409 1.87327 1.90773 3.11354 -0.00618 -0.02225 3.14122 -3.11177 0.00761 0.02401 -3.13979 -2.63797 -0.51282 1.56613 0.50984 2.63499 -1.56924 -3.11420 0.00551 0.02084 3.14056 3.11337 -0.00619 -0.02167 -3.14123 2.64123 -1.56276 0.51597 -0.50737 1.57183 -2.63263 3.11119 -0.00820 -0.02473 3.13907 -3.11212 0.00744 0.02379 -3.13984 1.56071 -2.64255 -0.51797 -1.57480 0.50512 2.62970 0.00039 0.00039 0.00039 -0.00055 -0.00054 -0.00047 -0.00052 -0.00056 -0.00047 -0.00052 -0.00056 -0.00047 -0.00011 -0.00011 -0.00022 -0.00011 -0.00022 -0.00012 -0.00021 -0.00010 -0.00012 -0.00003 0.00002 0.00001 -0.00005 0.00007 -0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00003 -0.00003 0.00006 0.00014 0.00014 -0.00009 -0.00032 0.00006 0.00006 0.00014 -0.00008 0.00014 0.00005 -0.00032 0.00006 -0.00009 0.00014 0.00014 0.00005 0.00006 -0.00032 -0.00006 0.00003 -0.00001 0.00007 0.00006 -0.00003 0.00001 -0.00007 0.00008 -0.00013 -0.00002 0.00013 -0.00008 0.00002 0.00006 -0.00003 0.00001 -0.00007 -0.00005 0.00003 -0.00001 0.00007 -0.00009 0.00002 0.00013 -0.00013 -0.00003 0.00008 -0.00006 0.00002 -0.00001 0.00007 0.00005 -0.00002 0.00001 -0.00007 -0.00002 0.00008 -0.00013 0.00003 0.00013 -0.00008 0.00174 0.00173 0.00174 -0.00038 -0.00038 -0.00039 -0.00039 -0.00037 -0.00039 -0.00039 -0.00038 -0.00039 -0.00032 -0.00032 -0.00008 -0.00032 -0.00008 -0.00032 -0.00008 -0.00032 -0.00031 -0.00090 0.00046 0.00045 -0.00089 0.00044 0.00046 -0.00089 0.00044 0.00047 -0.00043 -0.00045 0.00090 -0.00043 -0.00045 0.00090 -0.00044 -0.00043 0.00089 -0.00002 -0.00001 -0.00024 0.00018 0.00005 0.00005 0.00000 -0.00024 -0.00003 0.00005 0.00018 0.00004 -0.00023 0.00000 -0.00003 0.00004 0.00004 0.00017 0.00079 -0.00005 -0.00023 -0.00107 -0.00070 0.00007 0.00032 0.00109 0.00041 0.00063 0.00052 -0.00066 -0.00045 -0.00056 -0.00082 0.00002 0.00019 0.00103 0.00074 0.00000 -0.00027 -0.00101 -0.00053 -0.00062 -0.00074 0.00054 0.00044 0.00032 0.00071 -0.00005 -0.00031 -0.00107 -0.00073 0.00002 0.00029 0.00104 0.00059 0.00050 0.00070 -0.00049 -0.00058 -0.00038 0.00082 0.00082 0.00080 -0.00090 -0.00089 -0.00123 -0.00083 -0.00092 -0.00123 -0.00082 -0.00093 -0.00124 -0.00012 -0.00011 -0.00056 -0.00010 -0.00056 -0.00014 -0.00056 -0.00009 -0.00013 0.00019 -0.00008 -0.00013 0.00011 0.00012 -0.00026 0.00010 0.00011 -0.00023 -0.00012 0.00021 -0.00017 -0.00011 0.00018 -0.00016 -0.00003 0.00000 -0.00005 0.00060 0.00059 0.00017 -0.00298 0.00080 0.00079 0.00059 0.00019 0.00062 0.00073 -0.00298 0.00082 0.00016 0.00058 0.00064 0.00072 0.00083 -0.00297 -0.00426 0.00086 -0.00033 0.00478 0.00420 -0.00080 0.00027 -0.00473 -0.00065 -0.00363 -0.00215 0.00355 0.00057 0.00205 0.00427 -0.00085 0.00035 -0.00477 -0.00394 0.00078 -0.00002 0.00470 0.00012 0.00153 0.00307 -0.00408 -0.00267 -0.00112 -0.00426 0.00074 -0.00023 0.00477 0.00399 -0.00073 -0.00004 -0.00476 -0.00200 -0.00061 -0.00355 0.00231 0.00370 0.00076 0.00256 0.00255 0.00254 -0.00128 -0.00126 -0.00163 -0.00122 -0.00130 -0.00162 -0.00121 -0.00130 -0.00162 -0.00044 -0.00043 -0.00064 -0.00042 -0.00064 -0.00046 -0.00064 -0.00041 -0.00044 -0.00071 0.00037 0.00032 -0.00078 0.00056 0.00020 -0.00080 0.00055 0.00023 -0.00056 -0.00025 0.00072 -0.00055 -0.00027 0.00074 -0.00047 -0.00044 0.00083 0.00058 0.00058 -0.00007 -0.00280 0.00085 0.00084 0.00059 -0.00006 0.00060 0.00078 -0.00280 0.00086 -0.00006 0.00058 0.00061 0.00077 0.00087 -0.00280 -0.00347 0.00081 -0.00056 0.00372 0.00350 -0.00073 0.00059 -0.00364 -0.00023 -0.00300 -0.00163 0.00289 0.00012 0.00149 0.00345 -0.00083 0.00053 -0.00374 -0.00320 0.00077 -0.00028 0.00369 -0.00041 0.00090 0.00233 -0.00354 -0.00223 -0.00080 -0.00355 0.00069 -0.00054 0.00370 0.00326 -0.00071 0.00025 -0.00372 -0.00141 -0.00011 -0.00285 0.00182 0.00312 0.00038 3.46578 3.46603 3.46616 2.67904 2.67904 2.85992 2.67915 2.67915 2.86012 2.67921 2.67914 2.86002 2.08006 2.08013 2.09157 2.07998 2.09157 2.08014 2.09153 2.08003 2.08021 2.01125 2.13590 2.13601 2.01148 2.13567 2.13599 2.01163 2.13527 2.13625 2.05269 2.05266 2.17755 2.05267 2.05287 2.17736 2.05286 2.05298 2.17707 1.93692 1.93725 1.93301 1.90556 1.87460 1.87430 1.93719 1.93254 1.93769 1.87473 1.90528 1.87419 1.93314 1.93742 1.93713 1.87486 1.87414 1.90493 3.11007 -0.00537 -0.02280 -3.13824 -3.10827 0.00688 0.02460 3.13976 -2.63820 -0.51582 1.56450 0.51273 2.63511 -1.56775 -3.11075 0.00469 0.02137 3.13681 3.11016 -0.00542 -0.02196 -3.13754 2.64082 -1.56185 0.51830 -0.51092 1.56960 -2.63343 3.10764 -0.00751 -0.02527 -3.14041 -3.10885 0.00673 0.02404 3.13962 1.55930 -2.64267 -0.52082 -1.57298 0.50823 2.63008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000560 0.000196 0.008429 0.002628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.587599e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 4 5 5 5 6 6 6 10 10 10 11 11 11 12 12 12 7 8 9 7 8 10 7 9 11 8 9 12 13 14 15 16 17 18 19 20 21 1.8327 1.8328 1.8329 1.4184 1.4184 1.5143 1.4184 1.4184 1.5144 1.4184 1.4184 1.5143 1.1009 1.101 1.1072 1.1009 1.1071 1.101 1.1071 1.1009 1.101 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 A31 A32 A33 A34 A35 A36 7 7 8 7 7 9 8 8 9 1 1 4 2 2 4 3 3 5 4 4 4 13 13 14 5 5 5 16 16 17 6 6 6 19 19 20 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 10 10 9 11 11 9 12 12 4 5 5 4 6 6 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 115.2764 122.3567 122.366 115.294 122.3328 122.3721 115.3036 122.3106 122.385 117.6427 117.6228 124.7232 117.6405 117.6364 124.7115 117.6475 117.6522 124.6889 110.9437 110.9631 110.7576 109.341 107.3579 107.3418 110.9592 110.7295 110.987 107.3697 109.3248 107.3335 110.7643 110.9732 110.9541 107.3775 107.3304 109.3047 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003 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 D39 D40 D41 8 8 10 10 7 7 10 10 7 7 7 8 8 8 9 9 11 11 7 7 11 11 7 7 7 9 9 9 9 9 12 12 8 8 12 12 8 8 8 9 9 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 7 7 7 7 9 9 9 9 11 11 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 12 1 5 1 5 2 6 2 6 13 14 15 13 14 15 1 4 1 4 3 6 3 6 16 17 18 16 17 18 2 4 2 4 3 5 3 5 19 20 21 19 20 178.3925 -0.3539 -1.2747 -180.0211 -178.2915 0.4362 1.3757 180.1034 -151.1443 -29.3825 89.7328 29.2119 150.9738 -89.911 -178.4306 0.316 1.1941 179.9407 178.3827 -0.3545 -1.2418 -179.9791 151.3313 -89.5393 29.5629 -29.0704 90.059 -150.8389 178.2579 -0.4699 -1.4167 -180.1445 -178.3112 0.426 1.3632 180.1004 89.422 -151.4072 -29.6775 -90.2296 28.9411 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 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1.418390 2.834101 0.000000 4.087145 1.832794 4.087738 1.418355 2.834330 1.418416 2.396134 0.000000 4.087199 4.087512 1.832865 2.834759 1.418428 1.418432 2.396451 2.396603 0.000000 3.098415 3.098668 6.181530 1.514264 3.898637 3.898652 2.569763 2.569870 4.349021 0.000000 3.097373 6.181081 3.099123 3.898530 1.514372 3.898719 2.569587 4.348695 2.570104 5.135491 0.000000 6.180762 3.097341 3.099569 3.898220 3.898779 1.514319 4.348419 2.569289 2.570220 5.135306 5.136584 0.000000 4.114919 2.631088 6.658931 2.167237 4.645340 4.130359 3.429726 2.730470 4.853443 1.100949 5.976008 5.144824 0.000000 2.632123 4.114597 6.659130 2.167507 4.131200 4.644938 2.731310 3.429496 4.853637 1.100985 5.146587 5.974849 1.796425 0.000000 3.433586 3.435603 6.646856 2.169596 4.394334 4.395683 3.098707 3.100064 4.851801 1.107151 5.573350 5.575815 1.779093 1.778939 0.000000 4.114681 6.659572 2.629792 4.646165 2.167490 4.130805 3.430315 4.853971 2.730450 5.976904 1.100901 5.146667 6.719123 6.025345 6.496390 0.000000 3.430104 6.644525 3.439180 4.392386 2.169335 4.395513 3.096786 4.850125 3.100953 5.571342 1.107149 5.577379 6.494040 5.633319 5.807676 1.779188 0.000000 2.632418 6.659590 4.113877 4.131975 2.167915 4.645150 2.732103 4.853957 3.429537 5.147620 1.101003 5.975858 6.025051 4.922702 5.636805 1.796221 1.778858 0.000000 6.647119 3.426615 3.441375 4.392951 4.397565 2.169713 4.851832 3.096104 3.102716 5.571719 5.579239 1.107130 5.630787 6.494274 5.810979 5.640238 5.819387 6.500624 0.000000 6.658522 4.115867 2.630053 4.645900 4.130605 2.167632 4.853387 3.430497 2.730405 5.976769 5.146499 1.100919 6.024307 6.717851 6.498403 4.920646 5.638203 6.022815 1.779276 0.000000 6.657497 2.634001 4.113720 4.130729 4.644068 2.167481 4.852354 2.731526 3.428795 5.146621 5.974877 1.101036 4.920120 6.022096 5.639580 6.021902 6.498171 6.715119 1.778832 1.796040 0.000000 0.6078382 0.6077436 0.3056826 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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 25029 LenC2= 4759 LenP2D= 15306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.54D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1727.48745361564 -1727.56049712382 -0.073043508180 -1727.78196707542 -0.221469951595 -1727.78593171291 -0.003964637491 -1727.79342925155 -0.007497538637 -1727.79349272673 -0.000063475184 -1727.79352007689 -0.000027350157 -1727.79367172655 -0.000151649659 -1727.79367197122 -0.000000244670 -1727.79367187795 0.000000093270 -1727.79367199932 -0.000000121367 -1727.79367200163 -0.000000002316 -1727.79367200187 -0.000000000239 -1727.79367200188 -0.000000000010 -1727.79367200189 -0.000000000005 -1727.79367200 15 1.723045159100e+03 -6.071580653583e+03 1.628508543977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.72001349e-05 1.25890966e-03 -1.95992696e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.017844855 0.034493530 -0.001094669 -0.038481300 -0.001813313 -0.001109164 0.020819357 -0.032417764 -0.001085571 -0.018259065 0.028239455 0.002888426 0.033615626 0.001419839 0.002908124 -0.015228059 -0.029821412 0.002848929 -0.016991777 -0.032719993 0.000580121 0.036550150 0.001662530 0.000460416 -0.019751294 0.030725910 0.000451949 -0.005121480 0.008026091 0.007379889 0.009497764 0.000493255 0.007340555 -0.004365451 -0.008466633 0.007370057 -0.006832202 -0.005550190 -0.002050459 0.007875568 0.003907893 -0.002058679 -0.003049834 0.004778791 -0.005567936 -0.000600983 -0.008758602 -0.002056709 0.005630584 0.000340629 -0.005568770 -0.001296895 0.008688000 -0.002023273 -0.002694087 -0.004948936 -0.005520177 0.008185440 -0.003057535 -0.002071052 -0.007346917 0.004778455 -0.002022008 0.038481300 0.014382685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1727.81406229785 -1727.81423435410 -0.000172056244 -1727.81421256187 0.000021792227 -1727.81425897718 -0.000046415306 -1727.81425956569 -0.000000588510 -1727.81425962755 -0.000000061859 -1727.81425963472 -0.000000007178 -1727.81425963489 -0.000000000163 -1727.81425963495 -0.000000000064 -1727.81425963498 -0.000000000030 -1727.81425963 10 1.722085793888e+03 -6.022748625173e+03 1.604643890670e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 402653184 MDV= 315387711 LenX= 315387711 LenY= 315361026 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 V V V V V V V V V V -100.715350 -100.715345 -100.715337 -9.981010 -9.980971 -9.980955 -9.950518 -9.950515 -9.950489 -9.903119 -9.903102 -9.903097 -9.194432 -9.194428 -9.194413 -7.020052 -7.020046 -7.020040 -7.006626 -7.006625 -7.006622 -7.006085 -7.006080 -7.006076 -0.845112 -0.801869 -0.801837 -0.747700 -0.718564 -0.718517 -0.653125 -0.622215 -0.622154 -0.536949 -0.536938 -0.478475 -0.450026 -0.409795 -0.402371 -0.388596 -0.388564 -0.381564 -0.381536 -0.374842 -0.374829 -0.344609 -0.333706 -0.332906 -0.332888 -0.314755 -0.314708 -0.283639 -0.283636 -0.272621 -0.268768 -0.224541 -0.224527 -0.062114 -0.057942 -0.057903 -0.003355 -0.003272 0.066418 0.100579 0.100692 0.109471 0.131946 0.140746 0.140886 0.156139 0.156203 0.161263 0.177796 0.186557 0.186810 0.225780 0.226058 0.229548 0.243065 0.252531 0.252575 0.257965 0.262716 0.262818 0.288367 0.288419 0.296518 0.338734 0.347492 0.347542 0.374559 0.374746 0.404473 0.404623 0.422687 0.424387 0.440373 0.440432 0.460792 0.461140 0.523921 0.528032 0.528218 0.556408 0.570235 0.620547 0.647454 0.694325 0.694393 0.699740 0.699865 0.705726 0.707070 0.769998 0.770072 0.806706 0.807294 0.893633 0.898431 0.898765 0.917357 0.940555 0.951867 0.952133 1.079535 1.079633 1.097484 1.106357 1.109737 1.109780 1.141234 1.141926 1.199530 1.200009 1.200639 1.271174 1.299424 1.299549 5.875030 5.878295 5.878315 5.895656 5.909823 5.909835 5.935058 5.947255 5.947433 8.805886 8.865232 8.865438 22.253227 22.547415 22.547456 22.615423 22.615586 22.618823 22.673016 22.673211 22.798289 217.702251 217.779307 217.779548 137.016821 137.016822 137.016822 15.955141 15.955097 15.955444 15.954302 15.954295 15.956981 15.955531 15.955439 15.955822 21.398100 21.398094 21.398030 20.479290 20.479286 20.479282 20.497248 20.497252 20.497247 20.497286 20.497290 20.497294 1.777596 2.476365 2.476490 2.763898 1.899202 1.899442 1.379261 1.825311 1.825354 1.751550 1.751604 1.234138 1.791365 0.949319 1.741242 1.867906 1.868302 0.969920 0.969969 1.192113 1.192716 1.211159 1.218163 1.628771 1.628530 1.876141 1.876584 2.380940 2.381062 2.174524 2.448729 1.675681 1.675331 2.805081 1.637443 1.636937 2.754760 2.754673 1.801524 1.147736 1.147606 1.391231 1.113353 1.209283 1.211013 0.910309 0.911644 1.063679 1.018294 1.293312 1.294689 1.084046 1.088168 1.483147 0.956158 1.342043 1.339782 2.012295 1.672515 1.663533 1.582501 1.584044 1.358955 1.571295 2.296320 2.295896 2.102467 2.111265 2.193782 2.187518 1.422898 1.905910 2.326017 2.323940 1.621882 1.619140 2.960492 2.687144 2.687899 2.134494 3.467328 2.516088 2.826098 2.991461 3.002096 2.912884 2.914406 3.022817 3.169739 2.893713 2.889028 2.695841 2.700396 3.074395 2.931538 2.932666 3.116248 2.819097 3.024306 3.025692 2.764985 2.763250 2.603660 2.708576 3.032466 3.034022 2.771420 2.771579 3.325937 3.695692 3.671904 3.376183 2.773432 2.772256 16.519075 16.516587 16.516569 16.587193 16.574592 16.574518 16.510432 16.508522 16.508486 34.849229 34.906615 34.906733 57.409856 57.413389 57.413389 57.397406 57.397390 57.391765 57.390865 57.390843 57.385994 561.925514 562.010602 562.010872 1.722085793888D+03 PT478.500S 2017-07-12T15:01:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl C C C C C C C C C H H H H H H H H H 0.025355 0.025044 0.024781 0.747936 0.748003 0.748093 -0.701643 -0.702000 -0.704044 -0.814784 -0.814763 -0.814757 0.244539 0.244474 0.255259 0.244560 0.255257 0.244453 0.255228 0.244543 0.244468 0.00000 -9.98096 -9.95052 -9.95052 -9.95049 -9.90312 -9.90310 -9.90310 -9.19443 -9.19443 -9.19441 -7.02005 -7.02005 -7.02004 -7.00663 -7.00662 -7.00662 -7.00608 -7.00608 -7.00608 -0.84511 -0.80187 -0.80184 -0.74770 -0.71856 -0.71852 -0.65312 -0.62222 -0.62215 -0.53695 -0.53694 -0.47848 -0.45003 -0.40979 -0.40237 -0.38860 -0.38856 -0.38156 -0.38154 -0.37484 -0.37483 -0.34461 -0.33371 -0.33291 -0.33289 -0.31476 -0.31471 -0.28364 -0.28364 -0.27262 -0.26877 -0.22454 -0.22453 -0.06211 -0.05794 -0.05790 -0.00335 -0.00327 0.06642 0.10058 0.10069 0.10947 0.13195 0.14075 0.14089 0.15614 0.15620 0.16126 0.17780 0.18656 0.18681 0.22578 0.22606 0.22955 0.24307 0.25253 0.25258 0.25797 0.26272 0.26282 0.28837 0.28842 0.29652 0.33873 0.34749 0.34754 0.37456 0.37475 0.40447 0.40462 0.42269 0.42439 0.44037 0.44043 0.46079 0.46114 0.52392 0.52803 0.52822 0.55641 0.57024 0.62055 0.64745 0.69433 0.69439 0.69974 0.69986 0.70573 0.70707 0.77000 0.77007 0.80671 0.80729 0.89363 0.89843 0.89876 0.91736 0.94056 0.95187 0.95213 1.07954 1.07963 1.09748 1.10636 1.10974 1.10978 1.14123 1.14193 1.19953 1.20001 1.20064 1.27117 1.29942 1.29955 5.87503 5.87829 5.87832 5.89566 5.90982 5.90983 5.93506 5.94725 5.94743 8.80589 8.86523 8.86544 22.25323 22.54741 22.54746 22.61542 22.61559 22.61882 22.67302 22.67321 22.79829 217.70225 217.77931 217.77955 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 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-0.03412 0.01592 0.04687 0.00584 -0.04297 0.00724 -0.03655 0.01961 -0.00330 -0.00594 0.03719 0.04219 -0.00080 -0.00832 -0.02738 0.06694 -0.04989 0.08251 -0.01777 -0.07256 -0.03774 0.04342 0.06490 -0.01084 0.00150 0.01122 -0.02364 0.02205 0.01963 0.00972 0.06883 -0.01588 -0.02578 -0.02401 0.01102 0.04582 0.02819 0.03206 0.01819 0.04965 0.02579 0.02439 0.04184 0.04756 -0.03479 -0.00394 0.05396 0.01758 -0.06505 0.04565 0.03914 -0.06554 -0.00147 0.07484 -0.07786 0.11424 -0.00808 0.05900 0.16791 -0.08564 -0.02242 -0.12050 -0.07955 0.00651 -0.07332 0.27220 0.11234 0.10817 -0.02154 0.24865 -0.05151 -0.08224 0.70816 0.26161 -0.56189 -0.21176 -0.06143 -0.26347 0.44836 0.20546 0.15102 -0.08250 -0.21236 0.45507 -0.62574 -0.42452 0.00101 0.01529 -0.00150 0.00490 0.00002 -0.00084 -0.01592 -0.03388 0.02335 0.03614 0.02540 0.00487 0.01424 0.00059 0.00502 -0.00495 -0.00426 0.00634 0.00302 0.00054 -0.00241 0.00680 0.00479 0.00105 0.00006 0.00006 0.00000 -0.00011 0.00040 0.00069 -0.00129 0.00020 0.00032 0.00007 0.00262 0.00186 0.00073 -0.00164 0.00171 -0.00009 0.00005 -0.00020 0.00066 -0.00033 -0.00010 -0.00155 -0.00106 -0.00011 -0.01171 -0.00130 0.00150 0.00902 0.00069 -0.00367 0.01358 -0.00890 0.01448 0.00453 0.02245 -0.01376 0.02830 0.02551 0.02361 -0.00625 0.03377 -0.05470 -0.03500 -0.04211 0.08946 0.09327 0.04695 -0.05538 -0.06703 -0.03090 -0.01434 -0.04054 -0.00947 0.01357 0.03785 -0.00826 -0.04435 -0.00227 -0.07397 0.00547 -0.01361 0.02514 0.14941 0.33716 -0.24802 -0.39737 -0.63289 0.72132 -0.43654 0.84781 -0.19153 -0.98600 -0.59312 0.65758 0.88669 -0.59316 0.73672 -0.05583 -0.61652 -0.13886 0.28997 -0.00391 0.35155 -0.04197 -0.73341 -0.38264 0.06654 0.10578 0.07941 0.26209 0.10003 0.04540 -0.08918 0.63081 -0.33201 0.25581 -0.53113 0.29572 0.35490 0.26184 0.18786 0.31530 0.12363 -0.11522 0.02935 0.46432 -0.20246 0.18174 0.10557 0.05995 0.22019 0.00066 0.09531 0.09871 0.16102 -0.41936 0.20237 -0.66446 -0.58367 -0.90894 -0.55902 -0.52050 -0.15139 0.33702 -1.29406 -0.78307 0.93151 0.75021 0.57098 0.24209 -0.92575 -0.63992 0.00579 0.40734 0.13710 -0.49583 0.86982 0.57560 -0.01560 -0.08307 0.01881 -0.01549 0.00901 -0.00852 -0.00556 0.20938 -0.06924 -0.14079 -0.07979 -0.06523 -0.05081 0.00993 -0.00776 0.06796 0.07891 -0.08697 -0.05650 -0.02264 -0.01010 -0.02819 -0.01543 -0.01410 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 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 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22401 0.97480 1.00980 1.08922 0.93055 1.79893 1.78638 1.80217 0.22744 0.22860 0.22777 0.87635 0.71466 0.91131 0.86579 0.65428 0.97306 0.74383 1.22401 0.97480 1.00981 1.08923 0.93056 1.78186 1.80345 1.80217 0.22901 0.22702 0.22778 0.65647 0.93460 0.91125 0.57815 0.94184 0.97301 0.74383 1.22401 0.97481 1.00980 1.08921 0.93063 1.79717 1.78814 1.80217 0.22760 0.22843 0.22777 0.85360 0.73732 0.91135 0.83621 0.68411 0.97300 1.17438 0.81394 0.75648 0.31708 0.89384 0.90839 0.78337 -0.29354 -0.17998 0.19003 1.17438 0.81394 0.75646 0.31720 0.91844 0.88371 0.78338 -0.10095 -0.37257 0.19008 1.17438 0.81394 0.75647 0.31716 0.89097 0.91116 0.78340 -0.31590 -0.15790 0.19007 1.17447 0.81378 0.73345 0.81288 0.90003 0.77652 0.85859 0.16344 0.05322 0.27063 1.17447 0.81378 0.73346 0.81277 0.73207 0.94444 0.85855 0.01351 0.20347 0.27062 1.17447 0.81378 0.73341 0.81318 0.88262 0.79381 0.85852 0.14872 0.06903 0.27069 1.17417 0.81432 0.72204 0.71660 0.92680 0.87941 0.93392 0.21529 0.16374 0.23648 1.17417 0.81432 0.72204 0.71659 0.84645 0.95976 0.93391 0.12795 0.25113 0.23648 1.17417 0.81432 0.72203 0.71666 0.93593 0.87026 0.93393 0.22529 0.15383 0.23653 0.50685 0.24842 0.50683 0.24836 0.50427 0.24203 0.50687 0.24840 0.50427 0.24204 0.50681 0.24834 0.50428 0.24201 0.50687 0.24840 0.50681 0.24836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl C C C C C C C C C H H H H H H H H H -0.038975 -0.038854 -0.039182 0.636003 0.635922 0.636249 -0.557015 -0.557141 -0.558239 -0.782796 -0.782793 -0.782961 0.244733 0.244810 0.253702 0.244732 0.253691 0.244846 0.253707 0.244729 0.244831 0.00000 -6.28003765e-04 9.05553048e-04 -4.95868371e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0016 0.0023 -0.1260 0.1261 -90.6171 -90.6225 -92.8313 0.0061 -0.0116 -0.0075 0.7398 0.7345 -1.4744 0.0061 -0.0116 -0.0075 18.5700 -2.6016 -1.8453 -18.6220 2.6539 0.9456 -0.0248 0.0366 0.9411 0.0008 -2041.3452 -2041.0286 -118.7967 -0.0094 -6.6485 -0.0938 0.5484 -0.6204 -0.3130 -680.3617 -364.7740 -364.7653 -0.9613 5.8734 0.0690 0 -1727.8142596 4.264E-9 3.017E-4 0.5500535,0.5460949,-1.0961484,0.0045491,-0.0086322,-0.0055622 C01 [X(C9H9Cl3)] -0.000628 0.0009056 -0.0495868 @ 0.000159346 0.000356707 -0.000053249 -0.000390475 -0.000000705 -0.000058924 0.000211142 -0.000323188 -0.000049207 0.000025255 -0.000016622 0.000001473 -0.000027638 0.000000502 0.000005311 0.000017406 0.000014836 0.000011912 -0.000446766 -0.000865356 0.000106362 0.000967187 0.000049543 0.000099953 -0.000535887 0.000826877 0.000077094 0.000267505 -0.000432767 -0.000532412 -0.000511018 -0.000033031 -0.000526500 0.000238614 0.000455288 -0.000533702 0.000172539 0.000215371 0.000154769 -0.000268696 -0.000066319 0.000156406 0.000077295 -0.000119027 0.000176641 0.000079795 0.000264009 0.000158447 -0.000137539 -0.000016145 0.000179649 0.000098024 -0.000262778 0.000149794 0.000073742 0.000120070 0.000173540 -0.000267431 0.000034038 0.000153580 0.000197601 -0.000201302 0.000149066 214.4552999999999 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21ClClClC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000138452 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9Cl3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.4552999999999 0 1 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21ClClClC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31358.inp" -scrdir="/scratch/" chk=000138452-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 000138452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 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 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| 0.001005 0.000302 0.123249 0.036561 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.120813e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.2046899444 162 360 162 57 57 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.4552999999999 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21ClClClC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.569891 0.000000 5.569837 5.570138 0.000000 2.789695 2.789775 4.667336 0.000000 2.789429 4.666807 2.789999 2.513060 0.000000 4.666498 2.789766 2.790069 2.512942 2.512760 0.000000 1.832660 4.087228 4.087606 1.418364 1.418390 2.834101 0.000000 4.087145 1.832794 4.087738 1.418355 2.834330 1.418417 2.396135 0.000000 4.087200 4.087511 1.832865 2.834759 1.418429 1.418431 2.396451 2.396603 0.000000 3.098415 3.098668 6.181530 1.514264 3.898637 3.898652 2.569764 2.569870 4.349021 0.000000 3.097373 6.181081 3.099123 3.898530 1.514371 3.898719 2.569587 4.348695 2.570104 5.135491 0.000000 6.180762 3.097341 3.099569 3.898221 3.898779 1.514320 4.348420 2.569289 2.570220 5.135306 5.136584 0.000000 4.114919 2.631088 6.658930 2.167236 4.645340 4.130360 3.429726 2.730470 4.853443 1.100948 5.976008 5.144825 0.000000 2.632123 4.114597 6.659130 2.167507 4.131200 4.644939 2.731310 3.429496 4.853637 1.100985 5.146587 5.974849 1.796425 0.000000 3.433585 3.435603 6.646855 2.169596 4.394334 4.395684 3.098707 3.100064 4.851800 1.107151 5.573350 5.575815 1.779093 1.778939 0.000000 4.114681 6.659572 2.629792 4.646165 2.167490 4.130805 3.430315 4.853972 2.730451 5.976904 1.100901 5.146667 6.719123 6.025345 6.496390 0.000000 3.430104 6.644525 3.439180 4.392386 2.169334 4.395513 3.096785 4.850125 3.100953 5.571343 1.107148 5.577379 6.494040 5.633320 5.807675 1.779188 0.000000 2.632417 6.659589 4.113877 4.131975 2.167915 4.645150 2.732103 4.853957 3.429537 5.147620 1.101003 5.975858 6.025050 4.922702 5.636805 1.796222 1.778858 0.000000 6.647119 3.426615 3.441375 4.392952 4.397565 2.169713 4.851832 3.096104 3.102716 5.571719 5.579239 1.107130 5.630787 6.494274 5.810979 5.640239 5.819387 6.500624 0.000000 6.658522 4.115867 2.630053 4.645900 4.130605 2.167632 4.853388 3.430497 2.730405 5.976770 5.146499 1.100919 6.024308 6.717852 6.498403 4.920646 5.638203 6.022816 1.779276 0.000000 6.657497 2.634000 4.113720 4.130729 4.644068 2.167481 4.852354 2.731525 3.428795 5.146621 5.974877 1.101036 4.920119 6.022096 5.639580 6.021903 6.498171 6.715119 1.778833 1.796040 0.000000 C9H9Cl3 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 0 0 214.4552999999999 AuxInfo=1/0/N:10,11,12,4,5,6,7,8,9,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3/rA:21ClClClC3C3C3C3C3C3CCCHHHHHHHHH/rB:;;;;;s1s4s5;s2s4s6;s3s5s6;s4;s5;s6;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.6078382 0.6077436 0.3056826 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= 5253 NPrTT= 25029 LenC2= 4759 LenP2D= 15306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 2.54D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 154 154 154 154 154 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1727.55280936770 -1727.61190058783 -0.059091220124 -1727.80019335066 -0.188292762836 -1727.80549887062 -0.005305519963 -1727.81406581338 -0.008566942754 -1727.81411221689 -0.000046403515 -1727.81415594653 -0.000043729638 -1727.81428188723 -0.000125940697 -1727.81428208950 -0.000000202272 -1727.81428204507 0.000000044434 -1727.81428210096 -0.000000055889 -1727.81428210204 -0.000000001086 -1727.81428210215 -0.000000000111 -1727.81428210215 0.000000000003 -1727.81428210216 -0.000000000010 -1727.81428210 15 1.722085588506e+03 -6.022748168477e+03 1.604643607925e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337949. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 9.07D-15 1.52D-09 XBig12= 2.87D+02 9.34D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 9.07D-15 1.52D-09 XBig12= 5.85D+01 1.33D+00. 63 vectors produced by pass 2 Test12= 9.07D-15 1.52D-09 XBig12= 5.13D-01 1.23D-01. 63 vectors produced by pass 3 Test12= 9.07D-15 1.52D-09 XBig12= 8.85D-04 3.39D-03. 47 vectors produced by pass 4 Test12= 9.07D-15 1.52D-09 XBig12= 1.30D-07 4.55D-05. 8 vectors produced by pass 5 Test12= 9.07D-15 1.52D-09 XBig12= 1.57D-11 4.06D-07. 2 vectors produced by pass 6 Test12= 9.07D-15 1.52D-09 XBig12= 5.09D-15 8.61D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.395 -0.013 159.343 0.006 -0.003 61.486 293.479 -0.029 293.367 -0.016 0.001 95.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT814.300S 2017-07-12T15:05:16.000+02:00 -100.71535 -100.71535 -100.71534 -9.98102 -9.98098 -9.98096 -9.95052 -9.95052 -9.95050 -9.90312 -9.90310 -9.90310 -9.19444 -9.19443 -9.19442 -7.02005 -7.02005 -7.02004 -7.00663 -7.00663 -7.00662 -7.00609 -7.00609 -7.00608 -0.84511 -0.80187 -0.80184 -0.74770 -0.71856 -0.71852 -0.65313 -0.62222 -0.62216 -0.53695 -0.53694 -0.47848 -0.45003 -0.40980 -0.40237 -0.38860 -0.38857 -0.38157 -0.38154 -0.37484 -0.37483 -0.34461 -0.33371 -0.33291 -0.33289 -0.31476 -0.31471 -0.28364 -0.28364 -0.27263 -0.26877 -0.22454 -0.22453 -0.06213 -0.05794 -0.05791 -0.00335 -0.00328 0.06641 0.10058 0.10069 0.10944 0.13194 0.14075 0.14090 0.15615 0.15621 0.16126 0.17779 0.18656 0.18681 0.22579 0.22606 0.22951 0.24306 0.25254 0.25259 0.25793 0.26271 0.26282 0.28838 0.28845 0.29632 0.33862 0.34749 0.34754 0.37457 0.37476 0.40450 0.40462 0.42270 0.42427 0.44039 0.44044 0.46079 0.46117 0.52392 0.52803 0.52824 0.55637 0.57022 0.62050 0.64741 0.69433 0.69441 0.69977 0.69987 0.70571 0.70707 0.77002 0.77009 0.80669 0.80727 0.89360 0.89844 0.89877 0.91730 0.94055 0.95188 0.95216 1.07955 1.07964 1.09748 1.10630 1.10977 1.10986 1.14123 1.14194 1.19952 1.20004 1.20068 1.27112 1.29943 1.29955 5.87504 5.87830 5.87833 5.89565 5.90981 5.90983 5.93506 5.94726 5.94742 8.80588 8.86522 8.86544 22.25322 22.54741 22.54745 22.61542 22.61558 22.61882 22.67301 22.67320 22.79828 217.70225 217.77930 217.77955 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl C C C C C C C C C H H H H H H H H H -0.038954 -0.038862 -0.039141 0.635780 0.635942 0.636125 -0.556948 -0.557020 -0.558177 -0.782783 -0.782833 -0.782962 0.244730 0.244813 0.253712 0.244746 0.253709 0.244855 0.253706 0.244722 0.244841 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl C C C C C C C C C -0.038954 -0.038862 -0.039141 0.635780 0.635942 0.636125 -0.556948 -0.557020 -0.558177 -0.039528 -0.039523 -0.039694 0.00000 -3.74956634e-04 -9.56413014e-04 4.95559352e-02 1.59395400e+02 -1.29590390e-02 1.59343045e+02 6.47509874e-03 -2.69550398e-03 6.14859270e+01 -62.5333 -43.2007 -41.7123 -0.0019 -0.0018 0.0025 5.9550 10.9190 13.5513 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 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 -62.4998 -42.7138 -40.7280 85.1203 85.5132 111.5881 180.2877 217.2417 217.4702 328.3116 330.3127 331.5887 338.7804 339.7622 340.4989 381.2021 381.3438 567.5821 589.3967 589.7957 590.2567 667.2164 667.6615 743.9562 967.5407 967.9854 1028.5635 1029.2710 1039.5773 1040.6819 1041.7360 1047.2408 1061.4787 1323.3457 1335.2993 1363.0376 1363.6214 1403.5481 1403.9065 1406.0054 1463.4363 1463.8481 1469.3635 1470.8655 1472.0228 1472.6532 1564.8749 1565.1170 2991.2461 2991.4142 2991.7347 3080.7013 3080.8417 3081.1155 3121.6469 3122.1095 3122.3049 1.0848 1.0753 1.0751 4.3164 4.3065 7.5438 3.4298 19.9680 20.0927 3.3447 3.3802 3.3682 5.4217 5.4382 30.2668 4.1733 4.1640 4.2963 3.5870 5.2143 5.2788 6.6927 6.6839 4.5883 3.2570 3.2754 1.7862 1.7801 1.5497 1.5021 1.5018 1.5506 9.9328 8.8473 7.1607 5.7864 5.7525 1.1944 1.1943 1.1859 1.0843 1.0873 1.0614 1.0645 1.1165 1.1186 6.8510 6.9280 1.0424 1.0424 1.0425 1.0905 1.0905 1.0904 1.1003 1.1003 1.1003 0.0025 0.0012 0.0011 0.0184 0.0186 0.0553 0.0657 0.5552 0.5599 0.2124 0.2173 0.2182 0.3666 0.3699 2.0675 0.3573 0.3568 0.8155 0.7342 1.0687 1.0836 1.7554 1.7555 1.4962 1.7964 1.8082 1.1134 1.1111 0.9868 0.9585 0.9603 1.0020 6.5939 9.1287 7.5225 6.3340 6.3023 1.3863 1.3869 1.3812 1.3682 1.3727 1.3501 1.3569 1.4254 1.4293 9.8847 9.9989 5.4953 5.4961 5.4974 6.0979 6.0981 6.0991 6.3175 6.3190 6.3197 0.0022 1.1893 1.1822 0.0130 0.0069 1.8730 6.0971 0.0281 0.0265 0.1335 6.1468 6.0092 0.1093 0.0970 0.0059 2.1637 2.1475 0.1174 0.0219 0.5307 0.5308 39.6778 39.5056 0.7893 53.6551 53.4513 17.5166 17.3920 13.7828 2.4836 3.2436 0.0345 0.0093 0.5958 0.0028 61.5586 61.2645 15.4550 15.2873 1.1694 0.8491 0.4099 47.2180 3.0133 35.8966 37.1096 18.6630 18.5670 16.4954 17.0509 3.8847 3.8470 6.6268 25.2894 1.1197 4.1533 4.9372 17 17 17 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.01 -0.01 0.00 0.00 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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