Gaussian 09 GINC-KIMIK2150 CBGUSER 000123181 EM64L-G09RevD.01 27-Aug-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:10,6,5,4,9,7,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s2s3s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25816.inp" -scrdir="/scratch/" chk=000123181.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123181 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 6 7 7 9 9 10 10 10 9 7 8 8 5 8 11 12 9 13 14 7 10 15 16 17 18 19 20 21 22 23 1.7786 1.4312 1.3662 1.2235 1.5297 1.5124 1.0947 1.0957 1.5249 1.0973 1.0976 1.5209 1.5182 1.0965 1.0966 1.0964 1.0963 1.0941 1.0942 1.0946 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 4 4 4 9 9 13 7 7 7 10 10 15 2 2 2 6 6 17 2 2 3 1 1 1 5 5 19 6 6 6 21 21 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 9 9 9 9 9 9 10 10 10 10 10 10 8 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 6 17 18 17 18 18 3 4 4 5 19 20 19 20 20 21 22 23 22 23 23 115.506 111.8708 110.8178 109.5588 107.1082 108.3004 109.0966 113.3057 109.3159 109.6495 108.6625 109.4242 106.2345 111.8414 109.6033 109.5874 109.8315 109.876 105.9284 108.8664 109.2044 109.2676 110.1135 110.1242 109.245 125.8831 108.8755 125.2404 112.0496 107.5517 107.691 110.2909 110.854 108.2534 111.0064 110.2812 111.0009 108.0647 108.3119 108.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 8 8 8 11 11 11 12 12 12 5 5 11 11 12 12 4 4 4 13 13 13 14 14 14 10 10 10 15 15 15 16 16 16 7 7 7 15 15 15 16 16 16 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 6 17 18 3 4 9 13 14 9 13 14 9 13 14 2 3 2 3 2 3 1 19 20 1 19 20 1 19 20 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 179.9956 59.7407 -59.6986 0.0028 179.6348 179.5099 -59.1446 56.9411 60.0539 -178.6005 -62.5148 -60.3789 60.9667 177.0524 178.7217 -1.6434 -59.6611 119.9738 57.8771 -122.488 -60.8141 179.4078 59.5268 177.4738 57.6956 -62.1854 61.8795 -57.8987 -177.7797 -179.3845 -59.6927 60.8399 -57.33 62.3618 -177.1056 58.5155 178.2073 -61.2601 60.2936 -179.9693 -60.2312 -61.63 58.1071 177.8452 -177.772 -58.0349 61.7032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3684 LenP2D= 12271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.48D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00176 0.00417 0.00453 0.00514 0.00709 0.01866 0.03593 0.03721 0.03770 0.04044 0.04539 0.04682 0.04937 0.05235 0.05455 0.05576 0.05592 0.05641 0.05756 0.08185 0.08551 0.09071 0.11014 0.11979 0.12288 0.12926 0.13416 0.14053 0.15878 0.15989 0.16003 0.16287 0.18191 0.19407 0.21392 0.21887 0.22323 0.22748 0.24022 0.24468 0.27212 0.28878 0.29837 0.30200 0.31368 0.33023 0.33597 0.33785 0.34012 0.34059 0.34083 0.34110 0.34237 0.34267 0.34282 0.34326 0.34374 0.34482 0.36875 0.39445 0.43154 0.85201 RFO step: Lambda=-4.04974687D-08. 1 2 3 0.00193317 0.00000245 0.00000000 0.00000176 0.00000003 0.00000003 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 3.59443 2.82608 2.63767 2.36858 2.90956 2.87201 2.09271 2.09070 2.88444 2.09645 2.08632 2.88946 2.91979 2.09011 2.08998 2.09001 2.09021 2.07873 2.08139 2.09021 2.08660 2.09007 2.02914 1.95805 1.91796 1.94922 1.88986 1.89622 1.84838 1.97989 1.91271 1.91653 1.87466 1.92341 1.85180 1.94178 1.90444 1.90387 1.92316 1.92307 1.86579 1.86883 1.89417 1.89304 1.96027 1.95911 1.88647 2.14942 1.92792 2.20581 1.93973 1.82472 1.82732 1.95939 1.97411 1.92836 1.94404 1.93248 1.94328 1.88012 1.88105 1.88015 3.12983 1.00998 -1.03554 -0.02128 3.11216 3.12771 -1.06055 0.96703 1.02426 3.11918 -1.13642 -1.02168 1.07325 3.10083 2.97772 -0.17234 -1.18582 1.94730 0.81408 -2.33599 -1.10668 3.13969 0.94294 3.06009 1.02328 -1.17348 1.05023 -0.98658 3.09985 3.13236 -1.07319 1.05679 -1.02525 1.05239 -3.10083 1.00729 3.08493 -1.06829 1.04736 3.13908 -1.05284 -1.06729 1.02443 3.11570 -3.12196 -1.03024 1.06103 -0.00006 -0.00002 0.00005 0.00004 0.00001 -0.00006 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00006 0.00002 -0.00005 0.00004 0.00002 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00024 0.00025 0.00023 -0.00017 -0.00007 -0.00071 -0.00072 -0.00071 -0.00063 -0.00064 -0.00062 -0.00062 -0.00063 -0.00062 -0.00082 -0.00072 -0.00091 -0.00082 -0.00089 -0.00080 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 0.00008 0.00007 0.00007 0.00006 0.00006 0.00006 0.00008 0.00008 0.00008 -0.00023 -0.00005 0.00019 -0.00001 -0.00001 -0.00012 0.00007 -0.00003 0.00004 0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00006 0.00007 -0.00029 0.00028 -0.00023 0.00014 0.00002 -0.00009 0.00007 0.00001 -0.00007 0.00006 0.00002 0.00003 0.00000 -0.00004 0.00005 -0.00003 -0.00001 -0.00007 0.00005 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00008 0.00009 -0.00006 0.00001 -0.00001 0.00000 0.00002 0.00005 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00133 0.00131 0.00129 -0.00054 -0.00133 -0.00081 -0.00090 -0.00083 -0.00036 -0.00046 -0.00039 -0.00037 -0.00047 -0.00040 -0.00226 -0.00308 -0.00273 -0.00355 -0.00276 -0.00358 0.00002 0.00005 -0.00003 0.00003 0.00006 -0.00002 0.00002 0.00005 -0.00003 -0.00032 -0.00029 -0.00027 -0.00024 -0.00021 -0.00019 -0.00028 -0.00025 -0.00023 -0.00005 -0.00006 -0.00006 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 -0.00011 -0.00026 -0.00003 0.00021 -0.00004 0.00001 -0.00012 0.00009 -0.00003 0.00005 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00011 -0.00035 0.00029 -0.00028 0.00017 0.00004 -0.00010 0.00010 0.00001 -0.00009 0.00006 0.00002 0.00004 0.00001 -0.00004 0.00004 -0.00003 -0.00003 -0.00007 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00010 0.00011 -0.00007 0.00003 -0.00002 -0.00001 0.00002 0.00005 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00157 0.00157 0.00152 -0.00071 -0.00140 -0.00152 -0.00162 -0.00154 -0.00099 -0.00110 -0.00101 -0.00100 -0.00111 -0.00102 -0.00308 -0.00380 -0.00365 -0.00437 -0.00366 -0.00438 -0.00001 0.00001 -0.00007 -0.00002 0.00001 -0.00007 -0.00002 0.00000 -0.00008 -0.00035 -0.00033 -0.00029 -0.00026 -0.00024 -0.00020 -0.00031 -0.00029 -0.00026 0.00002 0.00002 0.00001 -0.00004 -0.00005 -0.00005 -0.00002 -0.00003 -0.00003 3.59417 2.82605 2.63789 2.36854 2.90957 2.87189 2.09280 2.09067 2.88449 2.09648 2.08632 2.88944 2.91982 2.09011 2.08999 2.09003 2.09020 2.07873 2.08138 2.09022 2.08660 2.09007 2.02909 1.95816 1.91761 1.94952 1.88958 1.89640 1.84842 1.97979 1.91281 1.91654 1.87458 1.92348 1.85182 1.94183 1.90445 1.90382 1.92321 1.92305 1.86577 1.86876 1.89422 1.89303 1.96028 1.95911 1.88648 2.14941 1.92781 2.20592 1.93966 1.82475 1.82731 1.95938 1.97413 1.92841 1.94407 1.93248 1.94328 1.88010 1.88104 1.88015 3.13139 1.01155 -1.03401 -0.02199 3.11076 3.12619 -1.06218 0.96550 1.02326 3.11808 -1.13743 -1.02268 1.07214 3.09982 2.97464 -0.17614 -1.18946 1.94293 0.81042 -2.34036 -1.10670 3.13970 0.94287 3.06007 1.02328 -1.17355 1.05021 -0.98658 3.09977 3.13202 -1.07351 1.05650 -1.02551 1.05215 -3.10103 1.00698 3.08464 -1.06854 1.04738 3.13910 -1.05283 -1.06734 1.02438 3.11564 -3.12199 -1.03027 1.06099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.006053 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.034043e-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 6 7 7 9 9 10 10 10 9 7 8 8 5 8 11 12 9 13 14 7 10 15 16 17 18 19 20 21 22 23 1.9021 1.4955 1.3958 1.2534 1.5397 1.5198 1.1074 1.1064 1.5264 1.1094 1.104 1.529 1.5451 1.106 1.106 1.106 1.1061 1.1 1.1014 1.1061 1.1042 1.106 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 7 5 5 5 8 8 11 4 4 4 9 9 13 7 7 7 10 10 15 2 2 2 6 6 17 2 2 3 1 1 1 5 5 19 6 6 6 21 21 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 9 9 9 9 9 9 10 10 10 10 10 10 8 8 11 12 11 12 12 9 13 14 13 14 14 10 15 16 15 16 16 6 17 18 17 18 18 3 4 4 5 19 20 19 20 20 21 22 23 22 23 23 116.2612 112.1882 109.8909 111.6823 108.2809 108.6455 105.9045 113.4395 109.5902 109.8092 107.4103 110.2033 106.1005 111.2559 109.1164 109.0837 110.1891 110.1839 106.9021 107.0761 108.5282 108.4631 112.3154 112.2489 108.0865 123.1529 110.4614 126.3838 111.1386 104.549 104.698 112.265 113.1079 110.4866 111.3854 110.7229 111.3416 107.7227 107.776 107.7247 -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 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 8 8 8 7 7 8 8 8 11 11 11 12 12 12 5 5 11 11 12 12 4 4 4 13 13 13 14 14 14 10 10 10 15 15 15 16 16 16 7 7 7 15 15 15 16 16 2 2 2 2 2 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 6 6 6 6 6 6 6 6 7 7 7 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 6 17 18 3 4 9 13 14 9 13 14 9 13 14 2 3 2 3 2 3 1 19 20 1 19 20 1 19 20 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 179.3259 57.8675 -59.3319 -1.2195 178.3136 179.2043 -60.7652 55.4069 58.6855 178.716 -65.1119 -58.538 61.4924 177.6646 170.611 -9.8745 -67.9424 111.5721 46.6432 -133.8423 -63.4084 179.8911 54.0263 175.33 58.6294 -67.2353 60.1738 -56.5268 177.6085 179.4711 -61.489 60.5494 -58.7427 60.2973 -177.6643 57.7134 176.7533 -61.2083 60.0091 179.8561 -60.3233 -61.1514 58.6957 178.5162 -178.8753 -59.0283 -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:10,6,5,4,9,7,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s2s3s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.330122 0.000000 5.199831 2.307122 0.000000 3.203215 2.343213 2.432985 0.000000 2.743225 3.705076 2.819882 1.529730 0.000000 7.566192 2.401919 4.212133 4.727222 6.104076 0.000000 6.673064 1.431221 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-0.13344 -0.00920 0.34788 0.05920 0.02315 0.01181 -0.00136 -0.00078 0.00015 0.00213 0.00084 0.01644 -0.00305 0.01478 0.00202 -0.00408 0.00185 0.00065 0.00050 0.00039 0.00000 -0.00009 -0.00001 -0.00029 -0.00031 -0.00001 0.00006 0.00001 0.00021 0.00381 -0.00007 -0.00001 0.00003 0.00001 -0.00054 0.00452 0.00012 0.00104 0.00345 -0.00890 0.01239 -0.02132 -0.02269 0.00273 0.01478 -0.00766 -0.02341 -0.02241 0.01042 0.05730 0.01149 0.07303 -0.02609 0.05899 -0.06718 0.06163 0.04305 0.02923 -0.13939 0.06718 -0.02964 -0.00303 0.00219 0.00547 0.01027 0.00164 -0.27849 -0.60714 0.01450 0.29443 -0.46861 0.39846 0.26427 0.09726 0.10250 0.02023 -0.41271 -0.75088 -1.61239 -0.36750 -0.63524 -0.81886 0.51794 -0.60772 -0.36837 -0.40235 -0.44870 0.10712 -0.33255 0.06816 0.00562 0.00928 0.04699 -0.01506 0.02349 0.50285 -0.18099 0.33532 -0.08285 0.04243 0.20963 0.23493 -0.63298 0.33274 -0.57529 0.10840 0.02176 -0.18020 -0.02019 -0.07327 0.05597 -0.04835 -0.22218 -0.10823 -0.57796 -0.13989 0.17154 0.09155 0.73533 0.61928 1.02525 -0.59903 -0.23776 0.02681 -0.20798 1.40809 -0.24160 0.42929 -1.17976 0.32004 1.13201 0.44562 -0.33036 0.17148 0.08625 -0.08030 -0.20392 -0.05729 -0.06068 0.00289 -0.00153 0.00070 -0.00314 0.00439 0.00896 -0.05913 0.01055 -0.12955 -0.02707 0.07550 -0.02553 0.00101 0.00228 0.00101 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 0.74381 1.22408 0.97349 1.01241 1.07935 0.92147 1.80239 1.79089 1.79561 0.22754 0.22825 0.22798 0.91652 0.77321 0.83208 0.97064 0.69955 0.80280 1.13232 0.85931 0.94903 0.87816 0.99928 1.20093 1.25575 0.12425 0.38138 0.44817 1.13248 0.85920 0.97496 0.84163 1.31482 1.06492 1.02031 0.43403 0.22079 0.35583 1.17419 0.81415 0.72612 0.63437 0.85548 0.91614 0.93840 0.07179 0.15842 0.20391 1.17425 0.81428 0.72544 0.58421 0.84317 0.89337 0.94364 0.00979 0.11837 0.23422 1.17423 0.81426 0.72625 0.59336 0.86268 0.89149 0.93428 0.05233 0.14065 0.20410 1.17434 0.81419 0.74943 0.58446 0.72987 0.92055 0.96956 -0.00515 0.11216 0.18800 1.17457 0.81397 0.80680 0.21230 0.87886 0.84722 0.74246 0.04699 0.08480 0.15760 1.17432 0.81414 0.72778 0.77844 0.94005 0.82407 0.88512 0.18167 0.13944 0.17874 1.17420 0.81438 0.72589 0.67055 0.87985 0.92223 0.92643 0.14237 0.21257 0.21178 0.50858 0.23039 0.51155 0.25274 0.51342 0.26008 0.51286 0.24198 0.51669 0.26695 0.51662 0.26542 0.51771 0.26676 0.51761 0.26478 0.51515 0.20757 0.51480 0.22952 0.51468 0.27229 0.51454 0.25706 0.51461 0.27169 1.4658 0.0694 -1.6230 2.1880 -63.1777 -75.0469 -66.2592 6.6701 5.1192 1.5750 4.9836 -6.8856 1.9020 6.6701 5.1192 1.5750 105.9186 -21.5865 -10.5565 29.2327 -37.8937 -21.8695 22.7490 -9.8088 -6.3166 2.9508 -4029.4516 -437.3406 -149.4851 246.5896 103.2176 108.4707 -3.3455 45.0520 -17.8141 -747.9599 -681.5132 -92.6865 -13.2612 8.2901 28.5855 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:10,6,5,4,9,7,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s2s3s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503649 0.000000 5.264939 2.330827 0.000000 3.298282 2.396077 2.478055 0.000000 2.835808 3.758380 2.882508 1.539674 0.000000 7.793546 2.432569 4.252566 4.811510 6.185710 0.000000 6.882009 1.495498 2.758543 3.787572 4.990350 1.529036 0.000000 4.654988 1.395797 1.253396 1.519802 2.539251 3.731797 2.456007 0.000000 1.902091 4.954451 4.397998 2.563224 1.526382 7.365875 6.314548 3.909658 0.000000 9.224786 3.824467 5.220938 6.218357 7.505149 1.545089 2.537365 4.982080 8.773789 0.000000 2.831526 2.707322 3.117654 1.107415 2.181098 4.964622 4.095236 2.142902 2.810400 6.396075 0.000000 3.708133 2.550138 3.229751 1.106351 2.203021 4.777448 4.000278 2.146848 2.836597 6.253724 1.766881 0.000000 3.805895 4.020545 2.903267 2.178708 1.109393 6.356372 5.113529 2.795402 2.138678 7.600193 3.096756 2.551054 0.000000 3.019808 4.087130 2.724002 2.177523 1.104033 6.456559 5.141180 2.754726 2.170873 7.669394 2.549454 3.108718 1.768891 0.000000 7.897689 2.648797 4.633178 4.863920 6.251401 1.106037 2.160775 3.969283 7.335057 2.188649 5.127332 4.581647 6.327445 6.697068 0.000000 7.523164 2.639639 4.649142 4.842448 6.303694 1.105970 2.160302 3.968659 7.362713 2.188532 4.747795 4.835499 6.653970 6.553943 1.777013 0.000000 7.346628 2.123891 2.688937 4.118947 5.111968 2.201226 1.105988 2.710006 6.511605 2.830126 4.669597 4.284781 4.996766 5.280070 2.533967 3.100549 0.000000 6.952188 2.123128 2.722613 4.105751 5.187428 2.200479 1.106091 2.719577 6.555214 2.821692 4.259114 4.569727 5.417092 5.105834 3.100714 2.538356 1.790591 0.000000 2.424708 5.886286 4.995622 3.526913 2.193680 8.313595 7.174164 4.727949 1.100016 9.674691 3.824126 3.851645 2.492202 2.519804 8.300771 8.363215 7.278017 7.361236 0.000000 2.427795 5.088155 4.923332 2.819771 2.205130 7.408842 6.512376 4.248695 1.101424 8.870679 3.125816 2.646498 2.561983 3.110066 7.219510 7.409898 6.697693 6.916759 1.808660 0.000000 9.662789 4.173133 5.260553 6.507287 7.675845 2.203877 2.808536 5.188315 9.008162 1.106089 6.854937 6.519064 7.612933 7.851303 2.556588 3.115301 2.650590 3.186895 9.846657 9.097818 0.000000 9.938015 4.622777 6.238731 7.005474 8.367631 2.194055 3.498757 5.882395 9.559186 1.104179 7.116565 6.933345 8.491288 8.596165 2.530017 2.532008 3.839976 3.834685 10.504797 9.575883 1.784996 0.000000 9.358188 4.168267 5.277862 6.492267 7.720473 2.203272 2.810325 5.189765 9.032015 1.106020 6.574970 6.701305 7.889945 7.731214 3.114913 2.553490 3.202351 2.643132 9.901199 9.251130 1.787089 1.784963 0.000000 3.0351019 0.3147994 0.2974703 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= 130 130 130 130 130 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 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 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 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 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= 3665 LenP2D= 12150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.73D-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= 130 130 130 130 130 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.165041469635 -884.154847582955 0.010193886680 -884.329935834662 -0.175088251706 -884.190772786983 0.139163047678 -884.402837675145 -0.212064888162 -884.423662763343 -0.020825088197 -884.423824013360 -0.000161250018 -884.423857106752 -0.000033093391 -884.423860572171 -0.000003465419 -884.423895007879 -0.000034435708 -884.423895122503 -0.000000114624 -884.423895114489 0.000000008014 -884.423895138419 -0.000000023930 -884.423895139660 -0.000000001241 -884.423895139689 -0.000000000029 -884.423895139690 -0.000000000001 -884.423895139703 -0.000000000013 -884.423895140 17 8.817426524584e+02 -3.278799975198e+03 9.154320820457e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42215531. IVT= 74876 IEndB= 74876 NGot= 2818572288 MDV= 2777586878 LenX= 2777586878 LenY= 2777568481 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. 5.76681856e-01 2.73209162e-02 -6.38531906e-01 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 -0.008264833 0.032832872 0.024944649 -0.005713974 0.016742218 -0.006082470 0.010498656 -0.040178376 0.014003892 -0.002875648 -0.007470108 0.000709311 -0.000653453 0.001331729 0.003966711 -0.006299570 0.005895081 -0.002283797 0.027900550 -0.002856459 0.003051740 -0.028734204 0.029256880 -0.012778034 0.006796722 -0.029748922 -0.022533397 0.004083316 -0.000789857 0.000703893 -0.001983001 0.007961435 0.000392742 0.001560563 0.006952153 -0.004861845 -0.000492131 -0.005089956 -0.003931734 0.000103243 -0.002347673 0.004478685 -0.001682416 0.001148722 -0.006665523 -0.002410970 0.004697381 0.004355530 0.001211652 -0.007672731 -0.001317227 0.000613720 -0.005319819 0.005740214 -0.004036523 -0.002864829 0.001007211 -0.000262138 0.002818809 -0.005328755 0.003022288 -0.006028760 -0.003512016 0.005336204 0.003446373 -0.000711821 0.002281949 -0.002716165 0.006652041 0.040178376 0.011385513 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -884.434728705294 -884.434811709591 -0.000083004297 -884.434807338560 0.000004371031 -884.434812783236 -0.000005444676 -884.434905671143 -0.000092887907 -884.434905702142 -0.000000030999 -884.434905752820 -0.000000050678 -884.434905793585 -0.000000040765 -884.434905813145 -0.000000019561 -884.434905814160 -0.000000001014 -884.434905814179 -0.000000000020 -884.434905814 11 8.810419761921e+02 -3.254580930386e+03 9.038590946642e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42215531. IVT= 74876 IEndB= 74876 NGot= 2818572288 MDV= 2777586878 LenX= 2777586878 LenY= 2777568481 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 -100.684056 -18.804448 -18.761306 -10.029201 -9.960217 -9.954089 -9.918525 -9.916433 -9.904015 -9.894061 -9.162743 -6.988296 -6.975075 -6.974756 -1.006568 -0.929506 -0.774927 -0.729878 -0.712584 -0.655905 -0.620468 -0.554830 -0.535824 -0.503994 -0.453324 -0.447889 -0.432108 -0.415189 -0.400574 -0.390781 -0.379673 -0.364134 -0.359439 -0.334217 -0.332868 -0.324451 -0.316421 -0.307727 -0.298026 -0.297297 -0.256725 -0.252675 -0.249848 -0.228204 -0.045861 -0.028568 0.047096 0.083894 0.084214 0.100067 0.111854 0.116243 0.122957 0.139571 0.145810 0.151077 0.157908 0.166362 0.170585 0.180011 0.183206 0.195890 0.215089 0.219150 0.222434 0.227048 0.241754 0.253295 0.269117 0.270794 0.279094 0.279836 0.297496 0.303774 0.317260 0.323936 0.329835 0.342883 0.370783 0.381914 0.409580 0.432519 0.448907 0.459786 0.464623 0.497546 0.516252 0.572639 0.592417 0.648584 0.670621 0.707743 0.718041 0.745218 0.784954 0.829848 0.841219 0.849701 0.862508 0.917766 0.932366 0.936674 0.959956 0.979471 1.010226 1.036438 1.042534 1.075625 1.080048 1.092703 1.093442 1.107744 1.163212 1.173422 1.186647 1.246739 1.330800 1.401372 1.644416 1.729784 5.904983 5.916749 5.933486 8.654576 22.384590 22.480649 22.502695 22.584684 22.604612 22.639597 22.652244 41.505733 41.540923 217.526230 137.017161 29.115639 29.117170 15.957388 15.958422 15.959202 15.955742 15.957721 15.957939 15.957862 21.398267 20.479994 20.497106 20.497608 2.486508 2.813247 2.078575 1.665906 1.790390 1.788358 1.653884 1.586955 1.370866 1.724047 1.381453 1.076153 0.976044 1.691528 1.370551 1.347012 1.563668 1.269764 1.411536 1.599846 1.362455 1.411764 1.593532 1.319090 1.180954 1.874726 2.247565 2.324409 2.301645 2.431335 2.265059 2.392592 2.031170 1.038117 1.285826 1.214273 1.086836 1.083395 1.222703 1.386488 1.244066 1.174155 1.158808 1.372433 0.904667 1.900788 1.426664 1.609249 1.330904 1.516472 1.438772 1.680575 1.403834 1.096310 1.332198 1.398303 1.356307 1.481706 1.323335 1.302289 1.447071 1.362629 1.772564 1.556870 1.400869 2.415390 2.487678 2.520478 2.472155 1.602436 2.334730 2.978046 2.133698 1.963428 3.012795 2.759647 2.480512 3.176052 2.757510 3.054229 2.542817 2.795172 2.981930 2.830315 3.043519 2.908361 3.031294 3.030196 3.161821 3.140419 2.823305 2.503933 2.770258 2.597931 2.614660 2.594503 2.617358 2.678799 2.754012 2.775877 2.606490 2.906526 2.681530 2.861282 5.062861 5.317380 16.521685 16.547427 16.541102 34.755102 57.406545 57.408521 57.406666 57.398218 57.393248 57.376012 57.377692 105.850390 105.841519 561.698319 8.810419761921D+02 PT1940S 2017-08-27T10:06:40.000+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 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 -0.022054 -0.228579 -0.218970 -0.492967 -0.340752 -0.393629 -0.237414 0.234450 -0.643770 -0.680254 0.261031 0.235709 0.226499 0.245164 0.216354 0.217965 0.215526 0.217609 0.277277 0.255676 0.213025 0.228405 0.213699 0.00000 -9.95409 -9.91853 -9.91643 -9.90401 -9.89406 -9.16274 -6.98830 -6.97508 -6.97476 -1.00657 -0.92951 -0.77493 -0.72988 -0.71258 -0.65591 -0.62047 -0.55483 -0.53582 -0.50399 -0.45332 -0.44789 -0.43211 -0.41519 -0.40057 -0.39078 -0.37967 -0.36413 -0.35944 -0.33422 -0.33287 -0.32445 -0.31642 -0.30773 -0.29803 -0.29730 -0.25673 -0.25267 -0.24985 -0.22820 -0.04586 -0.02857 0.04710 0.08389 0.08421 0.10007 0.11185 0.11624 0.12296 0.13957 0.14581 0.15108 0.15791 0.16636 0.17058 0.18001 0.18321 0.19589 0.21509 0.21915 0.22243 0.22705 0.24175 0.25329 0.26912 0.27079 0.27909 0.27984 0.29750 0.30377 0.31726 0.32394 0.32983 0.34288 0.37078 0.38191 0.40958 0.43252 0.44891 0.45979 0.46462 0.49755 0.51625 0.57264 0.59242 0.64858 0.67062 0.70774 0.71804 0.74522 0.78495 0.82985 0.84122 0.84970 0.86251 0.91777 0.93237 0.93667 0.95996 0.97947 1.01023 1.03644 1.04253 1.07563 1.08005 1.09270 1.09344 1.10774 1.16321 1.17342 1.18665 1.24674 1.33080 1.40137 1.64442 1.72978 5.90498 5.91675 5.93349 8.65458 22.38459 22.48065 22.50269 22.58468 22.60461 22.63960 22.65224 41.50573 41.54092 217.52623 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 -100.68406 -18.80445 -18.76131 -10.02920 -9.96022 -9.95409 -9.91853 -9.91643 -9.90401 -9.89406 -9.16274 -6.98830 -6.97508 -6.97476 -1.00657 -0.92951 -0.77493 -0.72988 -0.71258 -0.65591 -0.62047 -0.55483 -0.53582 -0.50399 -0.45332 -0.44789 -0.43211 -0.41519 -0.40057 -0.39078 -0.37967 -0.36413 -0.35944 -0.33422 -0.33287 -0.32445 -0.31642 -0.30773 -0.29803 -0.29730 -0.25673 -0.25267 -0.24985 -0.22820 -0.04586 -0.02857 0.04710 0.08389 0.08421 0.10007 0.11185 0.11624 0.12296 0.13957 0.14581 0.15108 0.15791 0.16636 0.17058 0.18001 0.18321 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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 0.74383 1.22405 0.97385 1.01261 1.07912 0.93110 1.80165 1.79278 1.79304 0.22797 0.22868 0.22863 0.90271 0.79016 0.79388 0.98093 0.79027 0.79019 1.13242 0.85926 0.95220 0.89883 0.97628 1.19246 1.24391 0.15708 0.39775 0.45620 1.13254 0.85916 0.97649 0.85702 1.31077 1.04707 1.01823 0.44493 0.23927 0.35864 1.17422 0.81418 0.72486 0.65007 0.84791 0.90752 0.93741 0.06729 0.15214 0.20431 1.17427 0.81430 0.72619 0.59366 0.83932 0.88668 0.94359 0.01134 0.10994 0.23396 1.17427 0.81428 0.72559 0.60858 0.85207 0.88807 0.92704 0.05469 0.14152 0.19479 1.17445 0.81417 0.75051 0.60783 0.70079 0.91445 0.95763 0.00808 0.11705 0.18626 1.17467 0.81397 0.80833 0.24301 0.86389 0.82889 0.73300 0.04190 0.07809 0.16052 1.17448 0.81410 0.73263 0.78559 0.92924 0.82124 0.82427 0.16751 0.17011 0.16679 1.17425 0.81441 0.72404 0.68551 0.86874 0.91633 0.91887 0.14580 0.21592 0.21467 0.50217 0.23469 0.50677 0.25596 0.50765 0.26990 0.50834 0.23776 0.51232 0.27284 0.51213 0.27090 0.51265 0.26609 0.51271 0.26577 0.51151 0.21566 0.51094 0.23387 0.51016 0.27736 0.51059 0.26257 0.51014 0.27649 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 -0.085440 -0.266377 -0.244136 -0.479923 -0.333273 -0.380912 -0.231231 0.253726 -0.585967 -0.678537 0.263139 0.237270 0.222457 0.253898 0.214842 0.216976 0.221254 0.221526 0.272838 0.255186 0.212478 0.226833 0.213372 0.00000 6.48909641e-01 -7.89088025e-04 -8.08128811e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6494 -0.0020 -2.0541 2.6343 -63.6298 -74.5245 -66.9019 6.8927 6.8645 1.6822 4.7223 -6.1724 1.4502 6.8927 6.8645 1.6822 124.9497 -20.0004 -17.5617 30.4537 -40.6041 -30.8446 24.7516 -7.9198 -9.9806 3.5350 -4248.7059 -418.3854 -174.5552 253.6345 161.7805 101.8395 -4.9439 71.7030 -18.8227 -773.9276 -718.1777 -94.0455 -16.7020 18.0740 25.9715 0 -884.4349058 9.734E-9 2.258E-5 3.5108779,-4.5890414,1.0781635,5.1245731,5.1035639,1.2506775 C01 [X(C7H13Cl1O2)] 0.6489096 -0.0007891 -0.8081288 @ 0.000012958 -0.000044166 -0.000037634 0.000065916 0.000020046 -0.000030118 0.000009866 -0.000032086 0.000025081 0.000044944 -0.000038618 -0.000021486 0.000018769 0.000008925 0.000042535 -0.000013484 0.000001329 -0.000002542 -0.000026805 0.000022499 0.000004586 -0.000101063 0.000021207 -0.000037535 -0.000016311 0.000032850 0.000001033 0.000006844 -0.000001939 0.000009801 -0.000005370 0.000009423 0.000029917 0.000011160 0.000018613 0.000004331 -0.000008904 -0.000004608 -0.000006659 -0.000001189 -0.000009882 -0.000000370 -0.000007321 0.000006270 0.000002077 -0.000007402 0.000002016 0.000007271 0.000006276 -0.000006647 -0.000010310 -0.000000906 -0.000012950 0.000002936 -0.000006290 0.000004017 0.000008360 -0.000001343 0.000016759 0.000005850 0.000007866 -0.000006854 -0.000002572 0.000006619 -0.000000192 0.000001342 0.000005169 -0.000006011 0.000004109 151.5267 AuxInfo=1/0/N:10,6,5,4,9,7,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s2s3s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000123181 EM64L-G09RevD.01 27-Aug-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:10,6,5,4,9,7,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s2s3s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25744.inp" -scrdir="/scratch/" chk=000123181-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000123181 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| 0.000127 0.000034 0.094269 0.035324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.365976e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.2449491485 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:10,6,5,4,9,7,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s2s3s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.503650 0.000000 5.264939 2.330826 0.000000 3.298282 2.396077 2.478055 0.000000 2.835808 3.758380 2.882508 1.539674 0.000000 7.793546 2.432569 4.252566 4.811510 6.185710 0.000000 6.882009 1.495498 2.758543 3.787572 4.990350 1.529036 0.000000 4.654988 1.395796 1.253396 1.519802 2.539251 3.731797 2.456007 0.000000 1.902092 4.954451 4.397998 2.563224 1.526383 7.365875 6.314549 3.909658 0.000000 9.224785 3.824466 5.220937 6.218357 7.505148 1.545088 2.537364 4.982079 8.773789 0.000000 2.831526 2.707322 3.117654 1.107415 2.181098 4.964623 4.095236 2.142902 2.810400 6.396075 0.000000 3.708134 2.550138 3.229751 1.106351 2.203021 4.777449 4.000279 2.146849 2.836598 6.253724 1.766881 0.000000 3.805896 4.020545 2.903267 2.178708 1.109394 6.356372 5.113529 2.795403 2.138677 7.600193 3.096756 2.551055 0.000000 3.019808 4.087130 2.724002 2.177524 1.104033 6.456560 5.141181 2.754727 2.170874 7.669394 2.549454 3.108719 1.768892 0.000000 7.897689 2.648797 4.633178 4.863920 6.251401 1.106037 2.160775 3.969283 7.335058 2.188649 5.127332 4.581647 6.327445 6.697068 0.000000 7.523164 2.639639 4.649142 4.842448 6.303693 1.105970 2.160302 3.968659 7.362713 2.188532 4.747795 4.835499 6.653970 6.553943 1.777013 0.000000 7.346628 2.123890 2.688936 4.118946 5.111967 2.201226 1.105988 2.710006 6.511605 2.830126 4.669597 4.284780 4.996766 5.280070 2.533967 3.100549 0.000000 6.952188 2.123128 2.722613 4.105751 5.187427 2.200479 1.106090 2.719577 6.555214 2.821691 4.259114 4.569727 5.417093 5.105834 3.100713 2.538356 1.790590 0.000000 2.424708 5.886286 4.995622 3.526914 2.193680 8.313595 7.174164 4.727949 1.100015 9.674691 3.824126 3.851645 2.492202 2.519804 8.300771 8.363215 7.278018 7.361236 0.000000 2.427796 5.088154 4.923332 2.819771 2.205130 7.408842 6.512376 4.248695 1.101424 8.870679 3.125816 2.646498 2.561983 3.110066 7.219510 7.409898 6.697693 6.916759 1.808660 0.000000 9.662789 4.173133 5.260552 6.507286 7.675844 2.203877 2.808535 5.188315 9.008161 1.106089 6.854936 6.519064 7.612933 7.851302 2.556588 3.115301 2.650590 3.186895 9.846656 9.097818 0.000000 9.938015 4.622777 6.238731 7.005474 8.367631 2.194055 3.498757 5.882395 9.559186 1.104179 7.116565 6.933345 8.491289 8.596165 2.530017 2.532009 3.839976 3.834685 10.504797 9.575883 1.784996 0.000000 9.358188 4.168268 5.277863 6.492267 7.720473 2.203271 2.810324 5.189765 9.032015 1.106020 6.574970 6.701305 7.889945 7.731214 3.114912 2.553489 3.202351 2.643132 9.901199 9.251130 1.787089 1.784962 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:10,6,5,4,9,7,8,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCC3CCHHHHHHHHHHHHH/rB:;;;s4;;s2s6;s2s3s4;s1s5;s6;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.0351019 0.3147994 0.2974703 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= 3665 LenP2D= 12150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.73D-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= 130 130 130 130 130 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.185895444960 -884.140625037312 0.045270407648 -884.326824194210 -0.186199156899 -884.183309560014 0.143514634196 -884.415623820993 -0.232314260979 -884.434512858166 -0.018889037173 -884.434726756315 -0.000213898149 -884.434790821371 -0.000064065056 -884.434798036418 -0.000007215047 -884.434883580623 -0.000085544205 -884.434883566403 0.000000014220 -884.434883611636 -0.000000045233 -884.434883674477 -0.000000062841 -884.434883695731 -0.000000021254 -884.434883696223 -0.000000000492 -884.434883696251 -0.000000000028 -884.434883696240 0.000000000011 -884.434883696 17 8.810420111611e+02 -3.254580985634e+03 9.038591416280e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215755. IVT= 75100 IEndB= 75100 NGot= 2818572288 MDV= 2777586654 LenX= 2777586654 LenY= 2777568257 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= 2818571920 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= 1.03D+02 4.41D+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= 5.47D+01 1.87D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 1.18D-01 5.84D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 8.14D-05 7.57D-04. 33 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 4.93D-09 7.52D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 2.87D-13 6.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 312 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.496 0.184 85.579 0.940 2.041 72.604 139.709 4.020 159.686 6.124 -0.752 124.716 (Enter /mnt/data/applications/G09/g09/l716.exe) PT471.900S 2017-08-27T10:07:35.000+02:00 -100.68406 -18.80445 -18.76131 -10.02920 -9.96022 -9.95409 -9.91852 -9.91643 -9.90401 -9.89406 -9.16275 -6.98830 -6.97508 -6.97476 -1.00657 -0.92951 -0.77493 -0.72988 -0.71258 -0.65590 -0.62047 -0.55483 -0.53582 -0.50399 -0.45332 -0.44789 -0.43210 -0.41519 -0.40057 -0.39078 -0.37967 -0.36413 -0.35944 -0.33422 -0.33286 -0.32445 -0.31642 -0.30773 -0.29803 -0.29730 -0.25672 -0.25268 -0.24984 -0.22820 -0.04585 -0.02857 0.04710 0.08390 0.08422 0.10007 0.11185 0.11624 0.12296 0.13957 0.14581 0.15108 0.15791 0.16636 0.17059 0.18001 0.18321 0.19589 0.21509 0.21915 0.22244 0.22705 0.24175 0.25331 0.26912 0.27080 0.27910 0.27984 0.29750 0.30378 0.31726 0.32396 0.32984 0.34288 0.37078 0.38191 0.40958 0.43252 0.44891 0.45979 0.46463 0.49755 0.51626 0.57266 0.59243 0.64859 0.67063 0.70779 0.71805 0.74522 0.78498 0.82986 0.84121 0.84971 0.86251 0.91775 0.93238 0.93668 0.95996 0.97947 1.01023 1.03644 1.04254 1.07563 1.08005 1.09270 1.09344 1.10775 1.16321 1.17343 1.18665 1.24674 1.33081 1.40137 1.64441 1.72979 5.90499 5.91677 5.93343 8.65458 22.38459 22.48065 22.50270 22.58469 22.60462 22.63960 22.65225 41.50573 41.54092 217.52622 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 -0.085445 -0.266414 -0.244158 -0.479945 -0.333203 -0.380794 -0.231231 0.253799 -0.585966 -0.678548 0.263131 0.237262 0.222421 0.253878 0.214826 0.216941 0.221236 0.221516 0.272846 0.255189 0.212470 0.226825 0.213367 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 -0.085445 -0.266414 -0.244158 0.020447 0.143095 0.050972 0.211521 0.253799 -0.057931 -0.025886 0.00000 6.74053574e-01 5.32881058e-02 7.85406579e-01 1.15496377e+02 1.84344924e-01 8.55793226e+01 9.39576242e-01 2.04063655e+00 7.26041984e+01 -15.0273 -6.7526 -0.0031 -0.0022 -0.0021 4.1623 14.7515 34.4681 48.5825 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 10.0781 33.4054 48.1067 70.6650 75.6538 123.4852 176.3592 190.8503 219.2415 232.8072 300.8751 308.8567 405.1770 479.0858 553.2989 593.8030 679.2713 754.8416 774.8392 850.5860 870.1220 876.8873 902.4059 962.3809 983.7536 1032.2283 1050.9921 1093.4527 1125.7802 1136.1955 1142.2769 1152.8227 1190.7805 1226.4908 1263.6709 1277.9496 1295.2065 1302.8021 1308.2923 1368.0452 1379.8417 1394.7155 1441.7994 1451.9077 1452.9814 1471.1912 1478.2500 1479.9851 1489.9647 1637.7515 2980.1316 2988.5231 2997.4059 2999.2058 3004.7857 3043.3789 3045.8104 3050.8270 3065.1689 3075.1683 3084.6441 3085.6916 3133.8704 3.7393 3.9927 2.3025 3.4392 3.4158 3.3399 3.3956 2.6083 1.1043 3.0760 3.3518 4.4941 3.5920 4.0790 2.7669 4.0209 5.5381 1.0756 1.5050 1.8423 5.1888 1.1533 1.9171 3.2653 2.3150 1.7543 2.8380 1.9242 2.5064 2.1842 1.4696 1.5516 1.4014 1.2591 1.1822 1.1001 1.3507 1.1673 1.4304 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