Gaussian 09 GINC-KIMIK2024 CBGUSER 000138488 EM64L-G09RevD.01 12-Jul-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 151.5267 0 1 AuxInfo=1/0/N:8,6,4,5,7,10,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18639.inp" -scrdir="/scratch/" chk=000138488.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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 R22 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 7 9 9 5 6 11 12 7 13 14 8 15 16 17 18 19 20 21 10 22 23 1.7719 1.4208 1.3719 1.2231 1.527 1.5284 1.0968 1.097 1.5221 1.0972 1.0973 1.5203 1.0962 1.0962 1.0964 1.0965 1.0947 1.0948 1.0945 1.5046 1.0927 1.0927 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 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 A37 A38 A39 A40 7 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 2 2 2 5 5 17 6 6 6 19 19 20 2 2 3 1 1 1 9 9 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 10 10 9 22 23 22 23 23 115.9444 111.3422 109.6467 109.5159 109.657 109.463 107.1202 111.6768 110.2671 110.2433 109.4275 109.2103 105.842 111.4982 109.8418 109.8856 109.2305 109.0622 107.2202 108.8625 109.397 109.4739 110.0143 109.9873 109.0914 111.0124 110.9966 110.267 108.3089 108.0699 108.0791 125.1862 108.8078 126.0059 110.166 108.036 108.1146 109.8645 109.839 110.7853 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 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 D43 D44 D45 D46 D47 9 9 9 7 7 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 2 3 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 5 17 18 3 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 1 22 23 1 22 23 -179.9994 -59.752 59.7399 -0.0048 179.9293 -178.2782 59.8297 -56.6791 60.19 -61.7021 -178.211 -57.0784 -178.9705 64.5206 178.6138 -60.1567 57.5669 -59.8604 61.3691 179.0927 57.3831 178.6126 -63.6638 179.3672 59.5019 -60.6898 -58.2582 -178.1235 61.6848 57.173 -62.6923 177.116 -60.346 60.1762 179.9158 178.0692 -61.4086 58.3309 61.18 -178.2978 -58.5582 179.0127 60.1058 -61.9995 -1.0538 -119.9608 117.934 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 119 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3630 LenP2D= 12161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.03D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00390 0.00407 0.00474 0.00497 0.00707 0.01416 0.02060 0.03546 0.03577 0.03715 0.04281 0.04704 0.04785 0.04870 0.04920 0.05409 0.05558 0.05604 0.07188 0.07448 0.08204 0.08357 0.08398 0.10715 0.12067 0.12221 0.12241 0.13619 0.15508 0.16000 0.16000 0.16046 0.16439 0.19249 0.21393 0.21915 0.22071 0.22429 0.22564 0.23764 0.25675 0.28964 0.29530 0.29955 0.30007 0.30791 0.31421 0.33362 0.33985 0.34024 0.34038 0.34079 0.34086 0.34106 0.34136 0.34247 0.34270 0.34308 0.34527 0.34542 0.37124 0.50727 0.88062 RFO step: Lambda=-3.43947836D-07. 1 2 0.00100294 0.00000049 0.00000154 0.00000151 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A37 A38 A39 A40 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 D43 D44 D45 D46 D47 3.50992 2.83289 2.63866 2.35145 2.92426 2.92146 2.09732 2.09728 2.88636 2.09167 2.09168 2.91694 2.09550 2.09551 2.08951 2.08946 2.09061 2.09061 2.08849 2.88416 2.07887 2.07914 2.02463 1.96634 1.91434 1.91430 1.90479 1.90475 1.85600 1.94491 1.91688 1.91685 1.90790 1.90803 1.86761 1.96742 1.90545 1.90547 1.91335 1.91327 1.85550 1.87196 1.88785 1.88799 1.96228 1.96226 1.88883 1.93780 1.93776 1.94441 1.87855 1.88129 1.88131 2.17222 1.87044 2.24053 1.95965 1.87680 1.87583 1.92092 1.92024 1.90902 3.13971 -1.02299 1.01917 -0.00215 3.13731 3.14080 1.02396 -1.02542 1.01532 -1.10151 3.13229 -1.01699 -3.13383 1.09998 -3.14076 -1.00996 1.01172 -1.00988 1.12092 -3.14059 1.01164 -3.14075 -1.11907 -3.14102 1.06911 -1.06782 -1.01896 -3.09201 1.05424 1.02006 -1.05299 3.09327 -1.04448 1.04465 -3.14151 3.11236 -1.08169 1.01534 1.08182 -3.11223 -1.01521 3.12601 1.03600 -1.06885 -0.01783 -2.10784 2.07049 -0.00014 0.00012 -0.00017 -0.00011 0.00009 0.00004 -0.00002 -0.00001 0.00003 0.00004 0.00004 0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00017 0.00003 0.00003 0.00006 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00004 0.00002 0.00001 -0.00006 -0.00005 0.00005 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00004 0.00004 -0.00008 0.00009 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00004 -0.00031 -0.00038 -0.00012 -0.00015 -0.00009 0.00000 -0.00007 -0.00005 0.00018 0.00004 0.00005 0.00013 -0.00006 -0.00006 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 0.00012 -0.00004 -0.00005 0.00032 -0.00008 -0.00004 -0.00007 0.00004 0.00003 0.00013 0.00006 0.00000 -0.00005 0.00014 0.00013 -0.00029 0.00001 0.00002 -0.00001 -0.00005 -0.00005 0.00008 0.00005 0.00016 0.00015 -0.00026 -0.00024 0.00017 0.00007 0.00010 0.00002 0.00001 -0.00011 -0.00010 0.00020 0.00019 -0.00037 0.00043 0.00015 0.00016 -0.00029 -0.00031 -0.00016 0.00002 -0.00018 0.00019 -0.00012 0.00019 0.00034 0.00013 0.00051 0.00037 0.00015 0.00054 0.00027 0.00006 0.00045 -0.00043 -0.00047 -0.00037 -0.00050 -0.00055 -0.00044 -0.00031 -0.00035 -0.00025 -0.00026 -0.00032 -0.00018 -0.00013 -0.00019 -0.00005 -0.00032 -0.00039 -0.00025 -0.00003 0.00010 0.00005 -0.00003 0.00010 0.00005 -0.00007 0.00005 0.00000 -0.00022 -0.00050 0.00006 0.00012 -0.00017 0.00039 -0.00045 0.00050 -0.00032 -0.00002 0.00036 0.00010 0.00000 0.00001 -0.00009 0.00008 0.00009 0.00005 0.00002 0.00003 -0.00003 -0.00003 0.00006 0.00005 0.00013 0.00042 0.00012 0.00013 -0.00006 -0.00004 0.00008 0.00012 -0.00011 -0.00008 0.00003 0.00025 0.00017 0.00017 -0.00023 -0.00023 -0.00015 0.00014 -0.00001 0.00000 -0.00017 -0.00013 0.00016 0.00009 0.00010 0.00000 -0.00028 -0.00024 0.00036 -0.00005 -0.00001 0.00002 0.00009 -0.00001 -0.00003 0.00007 -0.00002 -0.00005 0.00003 0.00005 0.00004 0.00005 0.00003 -0.00020 -0.00010 -0.00034 0.00013 -0.00003 -0.00001 0.00011 0.00012 0.00010 0.00022 0.00023 0.00021 0.00007 0.00008 0.00006 -0.00041 -0.00054 -0.00034 -0.00041 -0.00054 -0.00035 -0.00048 -0.00061 -0.00041 -0.00037 -0.00038 -0.00046 -0.00015 -0.00016 -0.00023 -0.00059 -0.00060 -0.00068 0.00005 0.00012 0.00009 0.00009 0.00016 0.00012 0.00006 0.00013 0.00010 -0.00023 -0.00035 -0.00015 -0.00021 -0.00033 -0.00013 -0.00076 0.00012 -0.00044 -0.00017 0.00027 0.00010 -0.00007 -0.00004 0.00009 0.00012 0.00013 0.00019 -0.00004 -0.00003 -0.00004 -0.00005 0.00001 0.00001 0.00012 0.00054 0.00009 0.00009 0.00026 -0.00012 0.00004 0.00005 -0.00006 -0.00005 0.00016 0.00031 0.00017 0.00012 -0.00009 -0.00010 -0.00045 0.00015 0.00001 -0.00001 -0.00022 -0.00017 0.00025 0.00013 0.00025 0.00015 -0.00054 -0.00048 0.00053 0.00002 0.00009 0.00004 0.00010 -0.00012 -0.00013 0.00026 0.00016 -0.00042 0.00046 0.00020 0.00020 -0.00023 -0.00028 -0.00035 -0.00009 -0.00052 0.00032 -0.00015 0.00018 0.00045 0.00025 0.00062 0.00059 0.00038 0.00075 0.00034 0.00013 0.00050 -0.00084 -0.00101 -0.00071 -0.00092 -0.00109 -0.00079 -0.00079 -0.00095 -0.00066 -0.00063 -0.00071 -0.00064 -0.00027 -0.00035 -0.00028 -0.00092 -0.00099 -0.00093 0.00003 0.00022 0.00014 0.00006 0.00026 0.00017 -0.00001 0.00018 0.00010 -0.00045 -0.00085 -0.00008 -0.00009 -0.00050 0.00027 3.50916 2.83301 2.63822 2.35127 2.92453 2.92156 2.09724 2.09724 2.88645 2.09179 2.09181 2.91713 2.09546 2.09548 2.08946 2.08941 2.09062 2.09062 2.08861 2.88470 2.07895 2.07922 2.02489 1.96622 1.91438 1.91435 1.90473 1.90470 1.85616 1.94523 1.91705 1.91697 1.90780 1.90793 1.86717 1.96757 1.90546 1.90546 1.91313 1.91309 1.85575 1.87209 1.88810 1.88813 1.96174 1.96179 1.88936 1.93782 1.93784 1.94444 1.87865 1.88117 1.88118 2.17248 1.87060 2.24011 1.96011 1.87701 1.87603 1.92069 1.91995 1.90866 3.13962 -1.02351 1.01949 -0.00230 3.13749 3.14125 1.02421 -1.02480 1.01591 -1.10113 3.13305 -1.01666 -3.13369 1.10048 3.14159 -1.01096 1.01101 -1.01080 1.11983 -3.14138 1.01085 3.14148 -1.11973 3.14154 1.06841 -1.06845 -1.01924 -3.09236 1.05396 1.01914 -1.05398 3.09234 -1.04446 1.04487 -3.14137 3.11243 -1.08143 1.01551 1.08181 -3.11205 -1.01510 3.12557 1.03515 -1.06893 -0.01792 -2.10834 2.07076 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000168 0.000040 0.002820 0.001003 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.896341e-07 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 R22 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 10 7 9 9 5 6 11 12 7 13 14 8 15 16 17 18 19 20 21 10 22 23 1.8574 1.4991 1.3963 1.2443 1.5475 1.546 1.1099 1.1098 1.5274 1.1069 1.1069 1.5436 1.1089 1.1089 1.1057 1.1057 1.1063 1.1063 1.1052 1.5262 1.1001 1.1002 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0002|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 2 2 2 5 5 17 6 6 6 19 19 20 2 2 3 1 1 1 9 9 22 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 9 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 10 10 9 22 23 22 23 23 116.0028 112.663 109.6837 109.6813 109.1367 109.1344 106.341 111.4354 109.8293 109.8274 109.3145 109.3219 107.0064 112.725 109.1741 109.1752 109.6269 109.6221 106.3123 107.2553 108.166 108.1736 112.4304 112.4295 108.2223 111.0277 111.0253 111.4063 107.6331 107.7898 107.791 124.4588 107.1681 128.373 112.2798 107.5329 107.4772 110.0607 110.0214 109.3786 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 D38 D39 D40 D41 D42 D43 D44 D45 D46 9 9 9 7 7 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 2 2 2 3 3 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 7 7 7 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 5 17 18 3 10 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 1 22 23 1 22 179.8921 -58.6131 58.3941 -0.1229 179.7547 179.9544 58.6689 -58.7521 58.1736 -63.1119 179.4671 -58.2695 -179.555 63.0241 180.048 -57.8662 57.9675 -57.862 64.2238 -179.9425 57.9627 180.0485 -64.1178 180.0327 61.2557 -61.1814 -58.3824 -177.1594 60.4035 58.4452 -60.3318 177.2311 -59.8445 59.8542 -179.9952 178.3253 -61.976 58.1746 61.9837 -178.3176 -58.167 179.1073 59.3583 -61.2407 -1.0214 -120.7705 -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|-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 0 0 0 0 151.5267 AuxInfo=1/0/N:8,6,4,5,7,10,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.913361 0.000000 2.913528 2.304797 0.000000 7.573372 3.757188 5.145886 0.000000 6.302038 2.394529 4.209772 1.527037 0.000000 8.822534 4.917423 6.575103 1.528408 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-1.19260 0.02593 0.56624 -0.13487 -0.24059 0.07184 0.36351 0.00738 -0.01447 -0.16044 0.17678 0.20107 0.02732 0.06764 -0.03516 -0.12859 -0.01658 0.02023 -0.13423 -0.01631 0.00802 -0.00433 -0.00249 0.01932 -0.00586 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 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 H 1S 2S 12 H 1S 2S 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 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|12 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S 0.74382 1.22405 0.97377 1.01202 1.08621 0.91524 1.78566 1.79925 1.80355 0.22864 0.22750 0.22739 0.70724 0.88045 0.93244 0.59290 0.86447 0.96728 1.13230 0.85936 0.94738 0.87099 0.99523 1.20148 1.26429 0.12033 0.38154 0.45565 1.13252 0.85916 0.97927 0.84303 1.31236 1.07465 1.00185 0.42437 0.20177 0.36636 1.17426 0.81426 0.72600 0.59626 0.86445 0.88673 0.92608 0.04584 0.13265 0.18402 1.17423 0.81419 0.72551 0.60517 0.86185 0.88937 0.93574 0.04946 0.13372 0.20900 1.17426 0.81427 0.72655 0.58881 0.86213 0.88751 0.92643 0.04301 0.13624 0.20320 1.17432 0.81417 0.74769 0.59740 0.76905 0.87025 0.98452 0.01094 0.09482 0.22476 1.17422 0.81434 0.72639 0.67107 0.89237 0.90748 0.92415 0.16322 0.19567 0.22865 1.17455 0.81406 0.80870 0.16016 0.84740 0.88891 0.74063 0.01986 0.06146 0.14691 1.17422 0.81410 0.72537 0.83086 0.77608 0.91836 0.99655 0.06896 0.16474 0.27801 0.51802 0.28540 0.51793 0.28895 0.51661 0.26950 0.51646 0.27131 0.51911 0.27766 0.51909 0.27852 0.51749 0.25664 0.51747 0.25628 0.51535 0.27192 0.51532 0.27189 0.51583 0.26347 0.50692 0.20187 0.50693 0.20175 -3.3266 -2.2226 0.0021 4.0007 -78.9533 -71.1233 -65.6318 -7.7110 0.0945 -0.0549 -7.0505 0.7795 6.2710 -7.7110 0.0945 -0.0549 -117.8570 -2.3437 -0.2350 -23.4467 -22.1474 -0.1862 -17.4654 1.1525 -0.0859 -0.0926 -5173.6396 -267.0704 -102.7548 27.1285 0.6035 10.3428 0.1180 0.6811 -0.0578 -857.1459 -812.9799 -53.0389 -0.8410 0.0107 3.0049 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:8,6,4,5,7,10,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037612 0.000000 3.093552 2.337574 0.000000 7.792817 3.832497 5.243087 0.000000 6.471658 2.436933 4.268165 1.547453 0.000000 9.045811 5.011247 6.690892 1.545971 2.574530 0.000000 5.271101 1.499100 2.776270 2.540689 1.527398 3.925587 0.000000 10.356272 6.360772 7.787467 2.572232 3.953705 1.543579 5.112903 0.000000 2.815797 1.396319 1.244331 4.986146 3.733577 6.290184 2.456096 7.555428 0.000000 1.857371 2.353126 2.497126 6.185123 4.767757 7.331540 3.760522 8.709711 1.526233 0.000000 7.935665 4.142937 5.245154 1.109852 2.187086 2.178704 2.773839 2.796204 5.150504 6.436048 0.000000 7.942307 4.143710 5.248526 1.109832 2.187040 2.178661 2.774556 2.796955 5.152324 6.435806 1.776686 0.000000 6.562032 2.653261 4.658505 2.186735 1.106867 2.813880 2.162512 4.251671 3.976740 4.809198 2.543047 3.102764 0.000000 6.569396 2.653901 4.661306 2.186711 1.106867 2.814506 2.162608 4.252573 3.978325 4.808355 3.102782 2.542388 1.779598 0.000000 9.114035 5.120461 6.949955 2.178477 2.797717 1.108890 4.213788 2.182234 6.439842 7.360524 2.532270 3.092517 2.581131 3.134317 0.000000 9.120688 5.121989 6.952979 2.178493 2.798536 1.108894 4.214805 2.182174 6.442055 7.361313 3.092568 2.531522 3.134586 2.582704 1.774832 0.000000 5.416930 2.122142 2.721913 2.833329 2.200994 4.272768 1.105719 5.296765 2.708744 4.090417 3.162363 2.611896 3.103130 2.537812 4.800942 4.458335 0.000000 5.408842 2.122223 2.717614 2.832713 2.200964 4.271866 1.105694 5.295317 2.707267 4.092417 2.610433 3.162594 2.538129 3.103190 4.456792 4.801066 1.791589 0.000000 10.506507 6.588879 7.831312 2.839105 4.278826 2.198188 5.271650 1.106304 7.704008 8.925033 3.159084 2.610188 4.816772 4.475640 3.108605 2.548265 5.222038 5.518351 0.000000 10.500786 6.587758 7.828713 2.839146 4.278339 2.198160 5.270914 1.106306 7.702233 8.924456 2.609417 3.160405 4.474213 4.817145 2.548252 3.108543 5.519301 5.219783 1.785865 0.000000 11.236389 7.207030 8.778520 3.535439 4.770710 2.202119 6.053576 1.105183 8.462628 9.533069 3.812379 3.812865 4.938846 4.939848 2.529007 2.528887 6.284526 6.283098 1.786743 1.786758 0.000000 2.427160 2.608647 3.195636 6.305477 4.843106 7.337332 4.036711 8.758829 2.165969 1.100088 6.496447 6.734034 4.629927 4.957969 7.200000 7.415954 4.616732 4.261088 9.106033 8.930011 9.523672 0.000000 2.426478 2.623163 3.185019 6.318945 4.860465 7.356127 4.044972 8.774921 2.165578 1.100233 6.747063 6.502879 4.983728 4.646870 7.439142 7.219766 4.257136 4.625826 8.942038 9.121246 9.542466 1.795527 0.000000 6.0368637 0.2600012 0.2516571 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3606 LenP2D= 12033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.28D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 125 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.146789690176 -884.126195625490 0.020594064686 -884.309693591702 -0.183497966212 -884.149129963197 0.160563628506 -884.387178729794 -0.238048766597 -884.411088773088 -0.023910043294 -884.411614862681 -0.000526089593 -884.411674731007 -0.000059868327 -884.411679526191 -0.000004795184 -884.411921859508 -0.000242333318 -884.411921903788 -0.000000044280 -884.411921929580 -0.000000025791 -884.411921983063 -0.000000053483 -884.411922011517 -0.000000028454 -884.411922011631 -0.000000000113 -884.411922011621 0.000000000010 -884.411922012 16 8.817633663344e+02 -3.259976170631e+03 9.058563934939e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30877568e+00 -8.74420770e-01 8.19894393e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036788723 0.012846328 -0.000137348 0.016313845 -0.026413171 0.000030873 -0.001117075 0.034819159 -0.000079018 0.002762443 -0.006355092 0.000431689 0.006226615 -0.002075721 0.000052645 -0.000295899 0.004171960 -0.000149759 -0.031578092 0.012867178 -0.000587914 -0.006063297 -0.001453616 -0.000193019 0.004484394 -0.019928565 0.000156245 -0.014540985 -0.011660227 -0.000090486 -0.000933779 0.005345413 -0.005814279 -0.000760911 0.005499284 0.005757098 -0.000057470 -0.003108186 -0.006150255 -0.000304783 -0.003081587 0.006181352 0.001309670 -0.005567303 -0.005532399 0.001810054 -0.005488660 0.005463115 0.000657980 0.006762749 0.003767674 0.000938325 0.006799784 -0.003718568 -0.000883468 0.004823662 0.005351813 -0.001272745 0.004851039 -0.005225307 -0.007572134 -0.002109224 0.000163966 -0.003026830 -0.005809284 -0.001756468 -0.002884579 -0.005735921 0.002078350 0.036788723 0.009706004 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.421719517444 -884.421859794747 -0.000140277303 -884.421860134878 -0.000000340131 -884.421859429468 0.000000705410 -884.421995346697 -0.000135917229 -884.421995312948 0.000000033750 -884.421995416489 -0.000000103541 -884.421995470357 -0.000000053868 -884.421995475266 -0.000000004908 -884.421995475891 -0.000000000625 -884.421995475936 -0.000000000045 -884.421995475943 -0.000000000007 -884.421995476 12 8.810384718374e+02 -3.232818854944e+03 8.927889077810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -100.696994 -18.817012 -18.775092 -10.044509 -9.975336 -9.962963 -9.907167 -9.903338 -9.899151 -9.887104 -9.175574 -7.002118 -6.987190 -6.987129 -1.020144 -0.944632 -0.784962 -0.741154 -0.700778 -0.662748 -0.616044 -0.554846 -0.529901 -0.511811 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|12 H 1S|2S|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|22 H 1S|2S|23 H 1S|2S 0.74384 1.22403 0.97409 1.01214 1.08725 0.92224 1.78346 1.80022 1.80352 0.22918 0.22772 0.22764 0.67434 0.88911 0.92912 0.59738 0.90905 0.98122 1.13242 0.85928 0.95200 0.89541 0.97467 1.18002 1.25718 0.15459 0.39473 0.46709 1.13256 0.85912 0.98128 0.85350 1.30867 1.05744 1.00347 0.43363 0.20747 0.37192 1.17431 0.81428 0.72429 0.61383 0.85245 0.87991 0.91941 0.04726 0.13586 0.18430 1.17427 0.81422 0.72496 0.61747 0.85296 0.88369 0.93355 0.04910 0.12915 0.20399 1.17431 0.81429 0.72493 0.60729 0.85057 0.87971 0.91970 0.04427 0.13986 0.19605 1.17445 0.81414 0.74933 0.62428 0.73955 0.85377 0.97778 0.02283 0.09785 0.22187 1.17426 0.81437 0.72473 0.68573 0.88184 0.90108 0.91772 0.16271 0.19935 0.22899 1.17464 0.81409 0.81019 0.19184 0.83152 0.87909 0.72754 0.01227 0.05162 0.15893 1.17435 0.81411 0.72460 0.84251 0.73510 0.90403 0.99002 0.07649 0.17754 0.25404 0.51283 0.29596 0.51284 0.29589 0.51181 0.27728 0.51182 0.27729 0.51388 0.28847 0.51388 0.28848 0.51256 0.25643 0.51252 0.25629 0.51066 0.27830 0.51065 0.27829 0.51110 0.26954 0.50361 0.20636 0.50357 0.20636 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O C C C C C C C H H H H H H H H H H H H H -0.015534 -0.267387 -0.209057 -0.345892 -0.383363 -0.350969 -0.275853 -0.690777 0.348261 -0.692770 0.191215 0.191264 0.210912 0.210884 0.197649 0.197644 0.231016 0.231193 0.211040 0.211053 0.219367 0.290034 0.290071 0.00000 -1.47649100e+00 -8.44572243e-01 2.18951687e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7529 -2.1467 0.0557 4.3238 -80.1406 -70.9830 -65.9954 -7.9530 0.2191 0.0316 -7.7676 1.3900 6.3776 -7.9530 0.2191 0.0316 -139.3267 -0.2151 1.3265 -26.7163 -20.2518 1.2478 -20.3201 2.1301 0.4440 -0.0036 -5429.1768 -277.6316 -103.8864 44.8540 11.8346 26.1343 0.4554 9.5008 0.0407 -903.0201 -856.5749 -54.4989 -0.4035 3.1483 9.1356 0 -884.4219955 4.693E-9 8.077E-5 -5.7749996,1.0334031,4.7415965,-5.9128568,0.1628782,0.0234721 C01 [X(C7H13Cl1O2)] -1.476491 -0.8445722 0.0218952 @ -0.000121263 -0.000072400 0.000001863 0.000246904 0.000048887 -0.000015433 0.000038463 -0.000116183 -0.000013966 -0.000029040 0.000074934 0.000002508 -0.000017776 0.000102495 -0.000000526 0.000052752 -0.000065560 0.000004769 0.000042260 0.000092778 0.000001319 -0.000004693 0.000027000 -0.000003742 -0.000365189 0.000075993 0.000049869 0.000376876 0.000094368 -0.000024696 -0.000006177 -0.000024733 0.000001820 -0.000009017 -0.000008652 -0.000001080 0.000018846 -0.000044210 -0.000015312 0.000017724 -0.000054736 0.000012358 -0.000013474 0.000022634 -0.000012653 -0.000005943 0.000012393 0.000007340 -0.000052494 -0.000036929 0.000019786 -0.000038929 -0.000043405 -0.000020352 -0.000009293 -0.000005954 0.000012040 -0.000014539 -0.000006755 -0.000010198 -0.000040780 -0.000016859 -0.000000391 -0.000030813 -0.000031692 -0.000005985 -0.000034404 -0.000023416 0.000010665 151.5267 AuxInfo=1/0/N:8,6,4,5,7,10,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000138488 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:8,6,4,5,7,10,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19082.inp" -scrdir="/scratch/" chk=000138488-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 000138488 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000369 0.000081 0.049844 0.012409 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.940778e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.5694617756 134 304 134 44 44 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 23 23 23 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 0 0 151.5267 AuxInfo=1/0/N:8,6,4,5,7,10,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037611 0.000000 3.093552 2.337574 0.000000 7.792817 3.832497 5.243087 0.000000 6.471658 2.436934 4.268166 1.547453 0.000000 9.045812 5.011248 6.690893 1.545971 2.574530 0.000000 5.271101 1.499100 2.776270 2.540689 1.527398 3.925587 0.000000 10.356273 6.360773 7.787468 2.572233 3.953706 1.543579 5.112904 0.000000 2.815797 1.396319 1.244331 4.986146 3.733577 6.290185 2.456096 7.555428 0.000000 1.857371 2.353126 2.497125 6.185123 4.767757 7.331540 3.760522 8.709712 1.526233 0.000000 7.935665 4.142937 5.245155 1.109852 2.187086 2.178704 2.773839 2.796205 5.150504 6.436048 0.000000 7.942307 4.143710 5.248526 1.109833 2.187041 2.178661 2.774556 2.796956 5.152325 6.435806 1.776686 0.000000 6.562032 2.653262 4.658505 2.186735 1.106866 2.813880 2.162513 4.251671 3.976740 4.809198 2.543047 3.102764 0.000000 6.569397 2.653902 4.661307 2.186710 1.106867 2.814506 2.162608 4.252572 3.978325 4.808355 3.102781 2.542388 1.779598 0.000000 9.114036 5.120462 6.949956 2.178477 2.797717 1.108890 4.213789 2.182234 6.439843 7.360525 2.532271 3.092517 2.581132 3.134317 0.000000 9.120689 5.121990 6.952979 2.178494 2.798537 1.108895 4.214805 2.182174 6.442056 7.361314 3.092568 2.531522 3.134586 2.582704 1.774832 0.000000 5.416930 2.122143 2.721913 2.833329 2.200995 4.272769 1.105719 5.296765 2.708744 4.090417 3.162363 2.611896 3.103130 2.537812 4.800943 4.458336 0.000000 5.408842 2.122223 2.717614 2.832713 2.200963 4.271865 1.105694 5.295317 2.707267 4.092416 2.610433 3.162594 2.538129 3.103190 4.456793 4.801066 1.791589 0.000000 10.506506 6.588879 7.831312 2.839105 4.278826 2.198188 5.271650 1.106304 7.704008 8.925033 3.159084 2.610187 4.816772 4.475639 3.108605 2.548265 5.222038 5.518351 0.000000 10.500785 6.587758 7.828713 2.839146 4.278339 2.198159 5.270914 1.106306 7.702233 8.924456 2.609416 3.160405 4.474213 4.817144 2.548252 3.108543 5.519301 5.219783 1.785865 0.000000 11.236389 7.207030 8.778520 3.535439 4.770710 2.202118 6.053575 1.105183 8.462628 9.533069 3.812378 3.812864 4.938845 4.939847 2.529007 2.528886 6.284526 6.283098 1.786743 1.786758 0.000000 2.427160 2.608647 3.195636 6.305477 4.843106 7.337332 4.036711 8.758829 2.165969 1.100088 6.496447 6.734034 4.629928 4.957970 7.200000 7.415955 4.616732 4.261088 9.106033 8.930011 9.523672 0.000000 2.426478 2.623163 3.185019 6.318945 4.860465 7.356128 4.044973 8.774922 2.165578 1.100233 6.747063 6.502879 4.983728 4.646871 7.439143 7.219767 4.257136 4.625826 8.942038 9.121246 9.542466 1.795527 0.000000 C7H13ClO2 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 0 0 151.5267 AuxInfo=1/0/N:8,6,4,5,7,10,9,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCC3CHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s6;s2s3;s1s9;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s8;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 6.0368643 0.2600012 0.2516571 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= 4095 NPrTT= 19949 LenC2= 3606 LenP2D= 12033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.28D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.168107898076 -884.115865003402 0.052242894674 -884.305443287979 -0.189578284577 -884.138053541180 0.167389746799 -884.403473171378 -0.265419630198 -884.421404113743 -0.017930942366 -884.421762773882 -0.000358660139 -884.421837792686 -0.000075018804 -884.421847965683 -0.000010172997 -884.422003425596 -0.000155459913 -884.422003341488 0.000000084108 -884.422003468532 -0.000000127044 -884.422003535950 -0.000000067419 -884.422003582693 -0.000000046743 -884.422003583124 -0.000000000431 -884.422003583125 -0.000000000001 -884.422003583112 0.000000000013 -884.422003583 17 8.810384348464e+02 -3.232818730898e+03 8.927888306931e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147506. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.08D+02 4.13D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 3.46D+01 1.55D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 1.19D-01 1.00D-01. 67 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 1.28D-04 1.49D-03. 36 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 3.22D-08 2.95D-05. 5 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 1.18D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 5.50D-15 1.39D-09 XBig12= 1.94D-16 4.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.458 4.374 80.484 -0.125 -0.086 64.849 165.797 19.404 149.981 -0.346 -0.218 105.511 (Enter /mnt/data/applications/G09/g09/l716.exe) PT575.100S 2017-07-12T14:36:48.000+02:00 -100.69700 -18.81701 -18.77509 -10.04451 -9.97534 -9.96296 -9.90717 -9.90334 -9.89915 -9.88710 -9.17558 -7.00212 -6.98719 -6.98713 -1.02014 -0.94463 -0.78496 -0.74115 -0.70078 -0.66275 -0.61604 -0.55485 -0.52990 -0.51181 -0.46268 -0.45850 -0.43772 -0.41611 -0.40941 -0.38285 -0.38069 -0.36918 -0.36871 -0.34230 -0.34005 -0.31373 -0.30755 -0.30048 -0.29220 -0.28727 -0.26956 -0.26065 -0.25707 -0.24112 -0.05786 -0.03538 0.05183 0.07301 0.08011 0.08895 0.09931 0.12517 0.13539 0.13613 0.13832 0.15227 0.16173 0.16550 0.17243 0.17734 0.17957 0.19207 0.19270 0.21429 0.23067 0.23109 0.24344 0.24432 0.26263 0.26908 0.27698 0.28601 0.29410 0.29749 0.31921 0.33353 0.33470 0.34256 0.35536 0.40375 0.41762 0.43949 0.47562 0.47723 0.48588 0.49041 0.50238 0.52503 0.60421 0.62771 0.66075 0.67839 0.71086 0.73193 0.77399 0.82513 0.84131 0.86134 0.86635 0.89701 0.92248 0.93234 0.96982 0.98339 0.99096 0.99757 1.05085 1.07349 1.07664 1.10390 1.12467 1.12635 1.14134 1.15368 1.18617 1.24286 1.28448 1.43291 1.62746 1.70549 5.89358 5.90322 5.91310 8.65414 22.35428 22.46801 22.54834 22.56024 22.60655 22.64727 22.65973 41.48970 41.51441 217.52715 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 22 23 Cl O O C C C C C C C H H H H H H H H H H H H H -0.015533 -0.267386 -0.209055 -0.345891 -0.383364 -0.350965 -0.275853 -0.690779 0.348251 -0.692767 0.191214 0.191263 0.210911 0.210883 0.197649 0.197644 0.231016 0.231192 0.211040 0.211053 0.219368 0.290034 0.290072 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.015533 -0.267386 -0.209055 0.036587 0.038431 0.044328 0.186355 -0.049318 0.348251 -0.112661 0.00000 -1.46188468e+00 -8.69803521e-01 1.25702214e-02 1.30458319e+02 4.37356632e+00 8.04836507e+01 -1.24817441e-01 -8.60720621e-02 6.48488360e+01 -7.9401 -1.2187 0.0007 0.0024 0.0028 6.2736 18.7946 33.6791 54.9084 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.2333 32.8943 54.7919 54.9295 99.6026 120.1328 148.0460 173.0568 207.1808 223.1124 239.2255 322.3888 417.1797 464.1690 539.4659 651.2623 731.7539 735.6789 764.1214 844.1755 853.9886 897.4547 915.2611 941.3497 966.4808 1020.8143 1067.5880 1077.1961 1116.9516 1126.7016 1147.5716 1149.9676 1202.4663 1252.2115 1258.6672 1281.0800 1283.4982 1295.1266 1317.7003 1356.4923 1372.6331 1390.3503 1422.8700 1468.2579 1468.9710 1475.2897 1476.4309 1483.4357 1491.2448 1671.3815 2960.6231 2972.5643 2974.8102 2993.0249 3000.8971 3005.2459 3027.0713 3049.0364 3060.1420 3070.9444 3075.6526 3080.2946 3135.4771 4.2874 4.2659 2.2726 4.2351 2.4057 1.8523 4.6974 2.7994 6.0968 1.1258 7.2619 3.9254 4.3718 3.6710 2.9122 7.0238 1.0680 6.7428 1.1060 1.1794 5.8841 2.2512 1.8023 5.2824 1.1618 3.7309 2.4702 2.5739 3.5929 2.6085 1.3728 1.1728 1.4384 1.2835 1.2139 1.4277 1.1028 1.0840 1.3511 1.5509 1.5196 1.2205 1.0869 1.0800 1.0705 1.0670 1.0422 1.0757 1.0944 10.6906 1.0587 1.0593 1.0365 1.0598 1.0990 1.0567 1.1028 1.1042 1.0570 1.1013 1.0993 1.1079 1.1074 0.0001 0.0027 0.0040 0.0075 0.0141 0.0158 0.0607 0.0494 0.1542 0.0330 0.2449 0.2404 0.4483 0.4660 0.4993 1.7552 0.3369 2.1501 0.3805 0.4952 2.5283 1.0683 0.8896 2.7579 0.6394 2.2906 1.6588 1.7597 2.6410 1.9510 1.0652 0.9138 1.2254 1.1858 1.1331 1.3805 1.0704 1.0712 1.3822 1.6814 1.6869 1.3900 1.2964 1.3718 1.3610 1.3682 1.3386 1.3947 1.4339 17.5955 5.4676 5.5149 5.4045 5.5938 5.8312 5.6228 5.9537 6.0481 5.8318 6.1192 6.1266 6.1937 6.4145 3.4932 0.0029 1.3866 0.8882 0.4873 2.0950 1.0909 6.9907 0.6062 0.0052 4.6310 4.1930 9.0771 2.0727 2.5172 7.0661 11.2385 29.3965 0.0162 1.0982 4.8233 18.1229 7.7106 75.5615 1.2769 8.5642 64.2572 11.2438 372.6683 24.2344 0.9528 0.3727 0.6637 4.9146 0.0047 29.0564 0.2331 0.6773 1.5756 1.5600 3.3385 12.7754 29.2619 0.1413 0.2628 4.5466 13.1733 0.1387 25.4230 163.3408 5.6397 52.7832 33.6275 21.2028 0.8016 37.0906 16.2396 10.0847 8.3919 53.1283 49.7099 93.1004 1.8733 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 -0.30 -0.02 -0.01 0.03 0.02 0.01 0.03 -0.02 -0.01 0.02 0.02 0.01 0.02 -0.02 -0.01 0.07 0.01 0.01 0.07 0.02 0.00 -0.03 -0.02 -0.01 -0.03 0.02 0.01 0.07 -0.02 -0.01 0.07 0.00 0.00 0.10 0.15 0.29 -0.53 -0.16 -0.30 -0.52 0.00 0.00 0.06 0.00 0.00 -0.24 0.00 0.00 0.13 0.00 0.00 -0.08 0.00 0.00 -0.15 0.00 0.00 0.10 0.00 0.00 -0.28 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.13 -0.08 -0.05 -0.11 0.08 0.05 -0.11 -0.07 -0.04 -0.12 0.07 0.05 -0.12 -0.10 -0.04 0.13 0.10 0.04 0.13 0.03 0.09 -0.34 -0.03 -0.08 -0.34 0.11 0.05 0.19 -0.11 -0.05 0.19 0.00 0.00 0.37 0.00 -0.11 0.21 -0.01 0.11 0.21 0.00 0.05 -0.02 0.01 -0.05 -0.05 -0.03 -0.03 0.15 0.01 -0.01 -0.04 -0.01 -0.04 0.10 -0.02 0.03 0.13 0.00 -0.06 -0.01 0.01 0.08 -0.13 0.00 -0.03 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