Gaussian 09 GINC-KIMIK2021 CBGUSER 000137622 EM64L-G09RevD.01 11-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 186.4891609999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,1,5,3,4,2/E:(1,2)(3,4)(5,6)(9,10)/CRV:8.1,11.4/rA:25ClP4OOO1CCCCCCHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s3s6;s4s7;s6;s7;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7725.inp" -scrdir="/scratch/" chk=000137622.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 000137622 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 35 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 3 1 0 0 0 0 0 0 0 0 0 1 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 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 R23 R24 1 2 2 2 3 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 2 3 4 5 8 9 8 10 12 13 9 11 14 15 16 17 18 19 20 21 22 23 24 25 2.0048 1.6185 1.6187 1.5015 1.4171 1.417 1.521 1.5181 1.0966 1.0966 1.521 1.5181 1.0965 1.0966 1.0938 1.0943 1.0951 1.0948 1.0947 1.0944 1.0947 1.0947 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 1 1 1 3 3 4 2 2 8 8 8 10 10 12 9 9 9 11 11 14 3 3 3 6 6 16 4 4 4 7 7 18 6 6 6 20 20 21 7 7 7 23 23 24 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 8 9 10 12 13 12 13 13 11 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 105.4781 103.7988 111.6338 105.1428 114.6595 115.089 120.9617 118.393 111.8391 109.6184 109.5758 109.8245 109.8614 105.95 111.8374 109.6173 109.5605 109.8382 109.8669 105.9488 108.8558 109.6856 109.4926 109.7924 110.4073 108.5962 108.8638 108.9053 109.418 110.5025 110.5718 108.5529 111.0126 110.2807 110.9906 108.0677 108.3072 108.0749 111.0016 110.2846 110.994 108.0781 108.3019 108.0739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D48 1 4 5 1 3 5 2 2 2 2 2 2 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 11 11 11 14 14 14 15 15 15 9 9 9 14 14 14 15 15 15 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 9 9 9 6 16 17 7 18 19 3 16 17 3 16 17 3 16 17 20 21 22 20 21 22 20 21 22 4 18 19 4 18 19 4 18 19 23 24 25 23 24 25 23 24 25 -56.7667 52.5829 179.999 177.7175 67.1597 -59.9949 179.9946 59.8484 -59.2247 179.9954 59.4483 -59.0631 -179.3828 -59.3027 60.4001 -57.3281 62.752 -177.5453 58.5453 178.6254 -61.6718 60.3304 -179.9251 -60.1857 -61.606 58.1385 177.8779 -177.7616 -58.0171 61.7223 -179.3865 -59.828 60.3824 -57.3162 62.2423 -177.5473 58.5465 178.105 -61.6846 60.2869 -179.9601 -60.2174 -61.6566 58.0964 177.8392 -177.822 -58.069 61.6738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25024 LenC2= 4789 LenP2D= 15055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00398 0.00411 0.00508 0.00527 0.00537 0.01329 0.02961 0.03839 0.03854 0.04986 0.05006 0.05545 0.05548 0.05569 0.05639 0.05677 0.05680 0.05695 0.05823 0.08096 0.08195 0.10844 0.11345 0.12003 0.12045 0.12335 0.13278 0.13467 0.13686 0.14412 0.15989 0.16006 0.16017 0.16038 0.16046 0.16141 0.18636 0.19398 0.21886 0.22015 0.22148 0.23336 0.24802 0.27851 0.29892 0.30534 0.30551 0.31067 0.31362 0.34055 0.34066 0.34077 0.34181 0.34274 0.34278 0.34282 0.34297 0.34316 0.34341 0.34380 0.34398 0.35112 0.35570 0.41699 0.43600 0.46121 0.48366 0.61881 RFO step: Lambda=-2.32111319D-07. 1 2 3 0.00307033 0.00000532 0.00000000 0.00000413 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A41 A42 A43 A44 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 D48 4.35556 3.21462 3.25016 2.98152 2.83637 2.82972 2.88827 2.92162 2.08841 2.08839 2.88911 2.92176 2.08929 2.08864 2.09076 2.08858 2.09213 2.09089 2.08969 2.08624 2.08991 2.08958 2.08628 2.08951 1.82564 1.76312 1.98610 1.76410 2.01552 2.07265 2.11254 2.08466 1.93444 1.90182 1.90299 1.92618 1.92612 1.87093 1.93650 1.90276 1.90224 1.92346 1.92507 1.87248 1.84553 1.89301 1.89512 1.95334 1.95881 1.91492 1.85345 1.89519 1.90185 1.94856 1.95010 1.91261 1.94466 1.92620 1.94636 1.88002 1.88422 1.87973 1.94471 1.92742 1.94483 1.88051 1.88385 1.87990 -0.90160 0.92421 -3.09851 -1.25508 -3.13038 0.92919 -3.13894 1.04642 -1.03357 -3.06578 1.11968 -0.96266 -3.12510 -1.06722 1.09474 -1.00222 1.05566 -3.06557 1.03451 3.09239 -1.02884 1.06165 -3.13370 -1.04513 -1.04686 1.04097 3.12954 -3.11158 -1.02375 1.06482 -3.13664 -1.07392 1.07494 -1.01522 1.04750 -3.08683 1.02346 3.08618 -1.04814 1.04912 3.13841 -1.05618 -1.06012 1.02917 3.11777 -3.12441 -1.03512 1.05348 -0.00002 -0.00018 0.00004 -0.00010 -0.00011 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00010 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00004 0.00003 0.00005 0.00007 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00013 0.00002 0.00018 -0.00014 0.00003 -0.00007 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00001 0.00004 0.00004 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00010 -0.00014 0.00008 0.00003 -0.00009 0.00003 -0.00006 -0.00004 -0.00012 -0.00005 0.00013 -0.00003 0.00008 -0.00001 -0.00009 0.00004 0.00009 0.00002 -0.00004 -0.00002 -0.00022 0.00006 0.00032 -0.00011 0.00002 -0.00005 -0.00014 0.00017 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00003 -0.00009 -0.00009 -0.00122 -0.00129 -0.00122 0.00107 0.00128 0.00113 0.00013 0.00014 0.00007 0.00090 0.00078 0.00064 0.00075 0.00063 0.00050 0.00079 0.00067 0.00053 -0.00030 -0.00030 -0.00028 -0.00014 -0.00014 -0.00012 -0.00017 -0.00016 -0.00015 0.00027 0.00037 0.00036 0.00026 0.00036 0.00036 0.00031 0.00042 0.00041 0.00019 0.00018 0.00021 0.00018 0.00018 0.00021 0.00022 0.00021 0.00024 -0.00008 -0.00041 0.00001 -0.00008 -0.00025 0.00005 0.00021 0.00003 0.00001 -0.00005 -0.00008 0.00005 -0.00001 -0.00004 -0.00007 -0.00004 -0.00006 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00015 0.00011 -0.00002 -0.00010 0.00006 0.00007 -0.00006 -0.00008 0.00016 -0.00009 -0.00003 0.00001 -0.00010 0.00004 0.00006 -0.00019 -0.00007 0.00004 0.00009 0.00007 0.00033 -0.00010 -0.00010 -0.00018 0.00004 0.00002 -0.00001 -0.00029 0.00025 -0.00015 -0.00004 0.00024 0.00005 0.00003 -0.00011 0.00004 0.00001 -0.00001 0.00002 0.00005 -0.00002 0.00001 -0.00002 -0.00004 -0.00036 -0.00031 -0.00026 0.00098 0.00113 0.00109 0.00164 0.00172 0.00182 0.00397 0.00431 0.00404 -0.00102 -0.00104 -0.00112 -0.00096 -0.00099 -0.00106 -0.00098 -0.00100 -0.00108 0.00017 0.00027 0.00020 0.00017 0.00027 0.00020 0.00017 0.00027 0.00020 0.00105 0.00061 0.00079 0.00102 0.00057 0.00075 0.00095 0.00050 0.00068 0.00078 0.00085 0.00081 0.00095 0.00102 0.00098 0.00079 0.00086 0.00082 -0.00020 -0.00054 0.00003 0.00010 -0.00039 0.00008 0.00014 0.00003 0.00001 -0.00004 -0.00005 0.00005 -0.00001 -0.00003 -0.00002 0.00001 -0.00007 -0.00006 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00003 0.00006 -0.00007 -0.00003 0.00009 -0.00012 -0.00012 0.00004 -0.00014 0.00010 -0.00002 -0.00002 0.00004 -0.00002 -0.00015 0.00002 0.00005 0.00005 0.00005 0.00010 -0.00004 0.00021 -0.00029 0.00006 -0.00003 -0.00016 -0.00013 0.00023 -0.00017 -0.00001 0.00023 0.00002 0.00001 -0.00010 0.00007 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00003 -0.00003 -0.00002 -0.00033 -0.00040 -0.00035 -0.00024 -0.00016 -0.00013 0.00271 0.00301 0.00295 0.00410 0.00445 0.00412 -0.00012 -0.00027 -0.00048 -0.00021 -0.00035 -0.00057 -0.00019 -0.00033 -0.00054 -0.00013 -0.00003 -0.00008 0.00003 0.00013 0.00007 0.00000 0.00011 0.00005 0.00132 0.00098 0.00115 0.00128 0.00094 0.00110 0.00126 0.00092 0.00109 0.00097 0.00103 0.00103 0.00114 0.00119 0.00119 0.00101 0.00107 0.00107 4.35536 3.21409 3.25018 2.98162 2.83598 2.82980 2.88841 2.92165 2.08842 2.08835 2.88906 2.92181 2.08928 2.08861 2.09073 2.08858 2.09206 2.09083 2.08966 2.08623 2.08991 2.08958 2.08627 2.08952 1.82558 1.76309 1.98616 1.76403 2.01549 2.07274 2.11241 2.08454 1.93448 1.90169 1.90309 1.92616 1.92610 1.87096 1.93648 1.90261 1.90226 1.92352 1.92512 1.87253 1.84563 1.89297 1.89533 1.95306 1.95887 1.91489 1.85329 1.89506 1.90207 1.94840 1.95010 1.91284 1.94468 1.92620 1.94626 1.88009 1.88423 1.87973 1.94470 1.92746 1.94482 1.88054 1.88382 1.87988 -0.90194 0.92381 -3.09887 -1.25532 -3.13054 0.92905 -3.13623 1.04943 -1.03062 -3.06168 1.12413 -0.95854 -3.12522 -1.06748 1.09426 -1.00243 1.05531 -3.06613 1.03432 3.09206 -1.02938 1.06152 -3.13373 -1.04521 -1.04684 1.04110 3.12961 -3.11158 -1.02364 1.06487 -3.13532 -1.07294 1.07609 -1.01395 1.04844 -3.08572 1.02472 3.08711 -1.04705 1.05009 3.13943 -1.05515 -1.05898 1.03036 3.11896 -3.12340 -1.03406 1.05455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000028 0.007831 0.003071 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.455467e-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 R23 R24 1 2 2 2 3 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 2 3 4 5 8 9 8 10 12 13 9 11 14 15 16 17 18 19 20 21 22 23 24 25 2.3049 1.7011 1.7199 1.5778 1.5009 1.4974 1.5284 1.5461 1.1051 1.1051 1.5288 1.5461 1.1056 1.1053 1.1064 1.1052 1.1071 1.1064 1.1058 1.104 1.1059 1.1058 1.104 1.1057 -DE/DX = 0.0|-DE/DX = -0.0002|-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|-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 A41 A42 A43 A44 1 1 1 3 3 4 2 2 8 8 8 10 10 12 9 9 9 11 11 14 3 3 3 6 6 16 4 4 4 7 7 18 6 6 6 20 20 21 7 7 7 23 23 24 2 2 2 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 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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 D47 1 4 5 1 3 5 2 2 2 2 2 2 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 11 11 11 14 14 14 15 15 15 9 9 9 14 14 14 15 15 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 8 8 8 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 8 8 8 9 9 9 6 16 17 7 18 19 3 16 17 3 16 17 3 16 17 20 21 22 20 21 22 20 21 22 4 18 19 4 18 19 4 18 19 23 24 25 23 24 25 23 24 -51.6581 52.9534 -177.5318 -71.9107 -179.3574 53.2386 -179.8478 59.9557 -59.2191 -175.656 64.1532 -55.1562 -179.0548 -61.147 62.724 -57.4229 60.485 -175.6441 59.2731 177.181 -58.948 60.8283 -179.5478 -59.8815 -59.9809 59.6431 179.3093 -178.2804 -58.6565 61.0098 -179.7165 -61.531 61.5894 -58.1681 60.0174 -176.8621 58.6399 176.8254 -60.0542 60.1099 179.8174 -60.5145 -60.7404 58.967 178.6352 -179.0157 -59.3082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 186.4891609999999 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0.57354 0.37947 -0.19571 0.11953 0.37116 0.32894 0.17861 -0.51466 0.26172 -0.12170 -0.08190 -0.05995 -0.00999 -0.00264 -0.00440 0.00168 0.00180 -0.00056 -0.00387 0.00680 0.00109 -0.01218 0.01241 0.01148 0.01023 0.00424 -0.00325 -0.00191 0.00251 -0.00101 0.00120 0.00017 0.00000 0.00000 -0.00006 -0.00020 -0.00005 -0.00002 -0.00042 0.00003 0.00019 -0.00010 0.00386 0.00006 -0.00007 0.00008 0.00003 -0.00003 -0.00035 0.00012 -0.00059 0.00108 -0.00379 0.00248 -0.00215 0.00082 -0.00019 0.00917 0.01418 -0.02104 0.01628 -0.01500 -0.00065 -0.00513 0.02832 0.01191 -0.01399 0.03078 0.06535 0.06351 0.02982 0.03995 -0.00018 -0.05328 -0.06380 0.05614 -0.03832 -0.06430 -0.14064 -0.02709 -0.00972 -0.03685 -0.03153 -0.01154 -0.00059 0.01674 0.02010 0.05002 -0.41528 0.18835 -0.44545 0.21269 -0.09865 -0.42419 0.15326 0.57011 -0.00017 0.06526 0.29471 -0.57730 1.81626 0.46985 0.24644 -0.36538 0.17952 -0.61603 0.53921 0.59983 -0.42508 -0.07118 0.01180 -0.10457 -0.34681 -0.24217 0.04655 -0.01686 -0.04539 -0.29110 0.37596 0.54740 -0.13947 0.40206 -0.16073 -0.14961 -0.13965 -0.46638 0.54346 0.14758 -0.32507 -0.45773 0.12424 -0.00734 0.03432 -0.03223 -0.25248 -0.24191 0.16739 0.32555 -0.37269 0.01629 0.07309 0.42504 0.49662 0.56649 -0.71862 0.85967 -0.46366 -0.33465 -0.23087 0.89536 -0.40778 -0.35205 -1.29403 -0.49143 -1.07702 -0.65992 0.37405 -0.36268 -0.77025 -0.37504 0.06685 0.27475 -0.22836 -0.10468 0.01795 -0.03557 -0.06066 0.01339 -0.01310 -0.04776 -0.00057 -0.00759 0.01466 0.00550 -0.00433 0.03460 -0.04117 -0.10051 -0.09029 -0.06292 0.05755 -0.00277 0.00645 0.00939 0.00072 -0.00063 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 0.74386 1.22398 0.97441 1.01137 1.09078 0.91893 1.79894 1.79692 1.79298 0.22716 0.22728 0.22736 0.87943 0.85469 0.80600 0.90363 0.85309 0.77567 0.74223 1.22733 0.95331 1.02642 1.03565 0.28133 1.83123 1.83299 1.83175 0.16461 0.16355 0.16348 0.58400 0.61149 0.60037 0.32216 0.24890 0.27992 1.13223 0.85951 0.92281 0.95075 1.17365 1.13421 1.17643 0.37385 0.32466 0.42288 1.13221 0.85954 0.92191 0.94440 1.15152 1.15580 1.18222 0.34667 0.35301 0.43984 1.13261 0.85908 0.96351 0.98977 1.16366 1.11317 1.09312 0.45050 0.40430 0.38012 1.17423 0.81426 0.72718 0.59068 0.89254 0.89767 0.89653 0.13124 0.12178 0.13138 1.17423 0.81426 0.72735 0.59046 0.89323 0.90084 0.89222 0.12750 0.12849 0.13072 1.17434 0.81417 0.74897 0.59072 0.91527 0.84214 0.86182 0.10367 0.07829 0.11090 1.17435 0.81419 0.74945 0.59300 0.88759 0.85465 0.87447 0.09450 0.08626 0.10781 1.17420 0.81440 0.72556 0.67207 0.91747 0.90275 0.90941 0.20036 0.17428 0.18823 1.17420 0.81440 0.72558 0.67216 0.91162 0.90497 0.91288 0.18991 0.17895 0.19356 0.51520 0.25641 0.51609 0.26462 0.51523 0.25579 0.51650 0.26953 0.51895 0.25707 0.52130 0.26052 0.51794 0.24177 0.52189 0.26651 0.51439 0.27000 0.51399 0.25221 0.51475 0.27476 0.51412 0.26736 0.51411 0.25359 0.51479 0.27515 0.4852 5.3186 1.4169 5.5254 -72.7770 -90.4660 -87.6299 -1.6641 1.0459 -4.4947 10.8473 -6.8417 -4.0056 -1.6641 1.0459 -4.4947 -17.1257 85.1115 -22.6456 1.0043 29.9377 -8.2222 -4.3273 29.7449 3.4329 -0.7563 -2136.9697 -1612.4642 -397.0994 43.7480 -44.4643 25.2807 29.1187 -29.4408 53.7973 -622.4982 -432.5905 -343.5154 20.2318 -33.0143 8.3381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.4891609999999 AuxInfo=1/0/N:10,11,6,7,8,9,5,3,4,2;1/E:(1,2)(3,4)(5,6)(8,9);/CRV:7.1;/rA:25Cl0POOO1CCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304861 0.000000 3.191071 1.701105 0.000000 3.128244 1.719908 2.641195 0.000000 3.276596 1.577752 2.773506 2.838682 0.000000 4.883498 4.046735 2.415276 4.487528 5.171008 0.000000 4.936897 4.056230 5.011704 2.420052 4.805710 6.513525 0.000000 3.522693 2.789202 1.500941 3.123735 4.157977 1.528406 5.208376 0.000000 3.657398 2.780692 4.072448 1.497424 3.433737 5.967496 1.528850 4.561253 0.000000 5.759007 5.307652 3.811427 5.482666 6.581953 1.546054 7.219010 2.531259 6.884920 0.000000 5.919382 5.304575 6.452895 3.814735 5.828982 8.042081 1.546130 6.699642 2.533480 8.720138 0.000000 4.943499 4.247628 2.611406 5.060118 5.172166 1.105138 7.264978 2.157619 6.532323 2.191034 8.770252 0.000000 5.539719 4.259919 2.628268 4.567158 5.212104 1.105130 6.488355 2.158480 6.050845 2.190985 8.032913 1.778987 0.000000 4.888700 4.296694 5.010274 2.626057 5.337450 6.174663 1.105603 4.882866 2.159043 6.666358 2.189460 7.006130 6.244958 0.000000 5.562924 4.251970 4.995678 2.629479 4.886027 6.397333 1.105261 5.258410 2.158405 7.151657 2.190381 7.190034 6.186558 1.780482 0.000000 2.948914 3.022982 2.128056 3.496358 4.449219 2.196029 5.529900 1.106381 4.778700 2.813648 6.928971 2.526172 3.096006 5.122220 5.785068 0.000000 3.869021 3.018850 2.128757 2.703157 4.472301 2.199046 4.432237 1.105228 4.069479 2.830553 5.942977 3.096420 2.521432 3.995646 4.441912 1.808504 0.000000 3.142844 3.039891 4.437101 2.127148 3.764265 6.311092 2.193555 4.814553 1.107108 7.143215 2.815643 6.807499 6.572828 2.520913 3.094249 4.775681 4.417400 0.000000 4.127093 2.975024 4.420126 2.131564 3.078764 6.532377 2.194159 5.200720 1.106450 7.605037 2.817153 6.999353 6.516406 3.095003 2.521500 5.490862 4.831013 1.808627 0.000000 5.505575 5.511052 4.159614 5.776214 6.848913 2.204968 7.523471 2.807926 7.108916 1.105815 8.970075 2.552574 3.116854 6.905548 7.611491 2.637849 3.214115 7.197885 7.887863 0.000000 6.748219 6.199998 4.602305 6.450608 7.360779 2.190184 8.197727 3.491186 7.882998 1.103989 9.714162 2.533535 2.527215 7.669270 8.046897 3.825341 3.835368 8.192572 8.552530 1.784560 0.000000 6.040237 5.514433 4.166923 5.338130 6.875412 2.206288 6.760920 2.801931 6.656443 1.105935 8.234715 3.117984 2.560562 6.114443 6.656589 3.181733 2.650762 6.963647 7.451596 1.788865 1.784465 0.000000 5.691779 5.516561 6.764527 4.161832 6.095304 8.375880 2.205029 6.949478 2.804820 8.998294 1.105757 9.057647 8.504253 2.555351 3.116555 7.004860 6.253486 2.634094 3.189970 9.116067 10.040374 8.550499 0.000000 6.858634 6.204680 7.199227 4.607787 6.798678 8.577558 2.191164 7.311417 3.493534 9.132225 1.104011 9.390983 8.512898 2.528249 2.531645 7.590015 6.446614 3.823556 3.826610 9.423054 10.097206 8.531177 1.784849 0.000000 6.287405 5.485859 6.756847 4.166964 5.707492 8.543963 2.205089 7.221694 2.808123 9.366250 1.105719 9.203767 8.462805 3.115998 2.554240 7.507921 6.550331 3.193680 2.639696 9.665624 10.334018 8.948365 1.788403 1.784420 0.000000 0.8872371 0.4026037 0.3407226 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25024 LenC2= 4695 LenP2D= 14533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.43D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1262.71127555089 -1262.33010146787 0.381174083023 -1262.96095440740 -0.630852939530 -1263.14443095902 -0.183476551627 -1263.21307850559 -0.068647546569 -1263.22097187590 -0.007893370303 -1263.22203632600 -0.001064450104 -1263.22207736278 -0.000041036777 -1263.22209732115 -0.000019958374 -1263.22210175640 -0.000004435244 -1263.22211667974 -0.000014923345 -1263.22211668252 -0.000000002782 -1263.22211676433 -0.000000081808 -1263.22211694456 -0.000000180227 -1263.22211695458 -0.000000010026 -1263.22211695481 -0.000000000231 -1263.22211695487 -0.000000000052 -1263.22211695488 -0.000000000014 -1263.22211695 18 1.260073373909e+03 -4.788608560958e+03 1.363050857055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.90903151e-01 2.09248392e+00 5.57435267e-01 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 17 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029811052 -0.034843837 0.065588092 -0.007126073 -0.001021489 -0.016656787 0.023490586 0.011034422 -0.037893780 -0.013151978 0.010971963 0.052693906 -0.027246349 -0.046699225 -0.062373017 -0.001644134 -0.003869025 -0.007599751 0.002668254 -0.003800083 0.006749901 0.019713739 0.024516150 0.011798118 -0.024172343 0.020983643 -0.013757130 0.001678303 0.002837368 0.002815682 -0.002316728 0.002888691 -0.002678753 0.002836759 -0.005712891 -0.001601836 -0.004409374 0.002101589 -0.004684331 -0.002372449 -0.005853226 0.001853025 0.004925921 0.002577321 0.004239356 0.004141321 -0.003506421 0.008680638 -0.005221106 0.007018002 0.005697803 -0.004952297 -0.002553202 -0.007255915 0.004300329 0.007662093 -0.006188680 0.003992285 -0.001692173 0.006123601 0.004383524 0.003804411 -0.001984539 -0.003421836 0.005814976 0.003773440 -0.004468359 -0.002005364 -0.005447188 -0.004253876 0.003640357 0.002420868 0.002814826 0.005705951 -0.004312723 0.065588092 0.017185181 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1263.27063700278 -1263.27091389821 -0.000276895425 -1263.27088078193 0.000033116275 -1263.27091738298 -0.000036601041 -1263.27091831670 -0.000000933720 -1263.27088837053 0.000029946164 -1263.27088854608 -0.000000175552 -1263.27088839726 0.000000148826 -1263.27088857391 -0.000000176652 -1263.27088859441 -0.000000020502 -1263.27088859503 -0.000000000614 -1263.27088859508 -0.000000000057 -1263.27088859509 -0.000000000010 -1263.27088859509 0.000000000000 -1263.27088860 14 1.258594859222e+03 -4.694032932814e+03 1.317173887636e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 939524096 MDV= 868204421 LenX= 868204421 LenY= 868180264 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.699922 -76.529470 -18.819931 -18.818878 -18.778520 -9.972427 -9.970053 -9.914396 -9.910963 -9.901742 -9.900114 -9.178069 -7.002750 -6.991094 -6.990687 -6.499151 -4.715519 -4.715288 -4.715000 -0.992838 -0.952304 -0.910013 -0.745905 -0.730024 -0.725701 -0.648190 -0.630796 -0.556937 -0.548682 -0.541119 -0.480415 -0.454980 -0.448639 -0.433307 -0.411984 -0.399722 -0.387648 -0.377498 -0.368320 -0.347515 -0.343663 -0.335648 -0.329950 -0.315503 -0.311395 -0.308938 -0.306447 -0.284623 -0.282398 -0.280610 -0.269387 -0.267784 -0.259669 -0.127192 -0.029905 -0.008559 0.034762 0.058745 0.066274 0.091152 0.094587 0.105685 0.109201 0.115945 0.119933 0.144438 0.148246 0.162185 0.164301 0.165020 0.166014 0.174307 0.178249 0.197295 0.200399 0.211783 0.214434 0.253021 0.260308 0.263807 0.264455 0.274300 0.276080 0.283936 0.288210 0.312360 0.318448 0.320901 0.328656 0.334367 0.359960 0.390289 0.419437 0.427702 0.443798 0.451504 0.454391 0.508381 0.551136 0.614918 0.635197 0.651355 0.672626 0.709356 0.714196 0.736505 0.753104 0.798943 0.815997 0.828138 0.849771 0.863864 0.894849 0.912866 0.951245 0.968045 0.975706 0.987377 1.007778 1.030861 1.033986 1.047402 1.069569 1.071381 1.089547 1.101760 1.107214 1.138012 1.176768 1.180622 1.278282 1.291023 1.461669 1.529531 1.640590 4.581507 4.655353 4.711700 5.882745 5.891937 5.909894 6.206805 8.600922 22.458376 22.465188 22.575229 22.579833 22.625955 22.631096 41.419347 41.436422 41.483745 166.563181 217.464740 137.017183 106.133019 29.117532 29.117671 29.118598 15.959796 15.959510 15.957989 15.957891 15.957897 15.957902 21.398863 20.481231 20.497242 20.497855 15.608616 14.676239 14.674237 14.674649 2.525096 2.681239 2.851798 2.772927 1.797907 1.472618 1.724946 1.595532 1.902259 1.370910 1.692749 1.830008 1.373728 1.038340 1.641110 1.446242 1.307851 1.556380 1.157983 1.478435 1.518866 1.520132 1.588140 1.517699 1.561280 1.189647 1.314915 1.647335 2.228585 2.113768 2.189306 2.250459 2.277380 2.397939 3.360707 2.848461 2.689241 2.281915 1.793734 1.641175 1.126919 1.110011 1.125099 1.141499 1.361316 1.416264 1.318132 1.317188 1.313273 0.942620 1.224443 0.937724 1.413491 1.499099 1.074949 1.101501 1.570290 1.541521 1.407190 1.386724 1.230037 1.151656 1.422031 1.475400 1.424494 1.339473 1.503589 1.580566 1.537384 1.460017 1.381638 1.898420 2.712934 2.304193 2.721980 2.619250 2.768384 2.512668 2.246419 2.927897 2.825439 2.770954 2.392893 2.635781 3.034207 2.845778 2.848091 3.147066 2.772048 2.796681 2.727179 2.945874 3.013482 2.994426 2.922521 3.070756 3.085154 3.002457 3.040967 3.088775 2.495344 2.796888 2.684659 2.622538 2.627322 2.622188 2.677160 2.664936 2.752986 2.601880 2.616898 2.905733 2.769810 4.905374 4.766944 5.198755 11.425920 11.485118 11.510739 16.527160 16.522470 16.557877 25.409398 34.728980 57.407656 57.407754 57.398354 57.398238 57.376100 57.375882 105.850882 105.851379 105.846988 431.427723 561.647910 1.258594859222D+03 PT2179.200S 2017-07-11T22:18:01.000+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 24 25 Cl P O O O C C C C C C H H H H H H H H H H H H H H -0.106475 1.099260 -0.470987 -0.487130 -0.549851 -0.377500 -0.379312 -0.240291 -0.236256 -0.678717 -0.678220 0.228389 0.219294 0.228977 0.213971 0.223980 0.218180 0.240294 0.211598 0.215613 0.233804 0.210490 0.218520 0.232308 0.210062 0.00000 -9.97243 -9.97005 -9.91440 -9.91096 -9.90174 -9.90011 -9.17807 -7.00275 -6.99109 -6.99069 -6.49915 -4.71552 -4.71529 -4.71500 -0.99284 -0.95230 -0.91001 -0.74591 -0.73002 -0.72570 -0.64819 -0.63080 -0.55694 -0.54868 -0.54112 -0.48041 -0.45498 -0.44864 -0.43331 -0.41198 -0.39972 -0.38765 -0.37750 -0.36832 -0.34752 -0.34366 -0.33565 -0.32995 -0.31550 -0.31139 -0.30894 -0.30645 -0.28462 -0.28240 -0.28061 -0.26939 -0.26778 -0.25967 -0.12719 -0.02990 -0.00856 0.03476 0.05874 0.06627 0.09115 0.09459 0.10568 0.10920 0.11594 0.11993 0.14444 0.14825 0.16219 0.16430 0.16502 0.16601 0.17431 0.17825 0.19730 0.20040 0.21178 0.21443 0.25302 0.26031 0.26381 0.26446 0.27430 0.27608 0.28394 0.28821 0.31236 0.31845 0.32090 0.32866 0.33437 0.35996 0.39029 0.41944 0.42770 0.44380 0.45150 0.45439 0.50838 0.55114 0.61492 0.63520 0.65136 0.67263 0.70936 0.71420 0.73650 0.75310 0.79894 0.81600 0.82814 0.84977 0.86386 0.89485 0.91287 0.95125 0.96804 0.97571 0.98738 1.00778 1.03086 1.03399 1.04740 1.06957 1.07138 1.08955 1.10176 1.10721 1.13801 1.17677 1.18062 1.27828 1.29102 1.46167 1.52953 1.64059 4.58151 4.65535 4.71170 5.88275 5.89194 5.90989 6.20681 8.60092 22.45838 22.46519 22.57523 22.57983 22.62596 22.63110 41.41935 41.43642 41.48374 166.56318 217.46474 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.69992 -76.52947 -18.81993 -18.81888 -18.77852 -9.97243 -9.97005 -9.91440 -9.91096 -9.90174 -9.90011 -9.17807 -7.00275 -6.99109 -6.99069 -6.49915 -4.71552 -4.71529 -4.71500 -0.99284 -0.95230 -0.91001 -0.74591 -0.73002 -0.72570 -0.64819 -0.63080 -0.55694 -0.54868 -0.54112 -0.48041 -0.45498 -0.44864 -0.43331 -0.41198 -0.39972 -0.38765 -0.37750 -0.36832 -0.34752 -0.34366 -0.33565 -0.32995 -0.31550 -0.31139 -0.30894 -0.30645 -0.28462 -0.28240 -0.28061 -0.26939 -0.26778 -0.25967 -0.12719 -0.02990 -0.00856 0.03476 0.05874 0.06627 0.09115 0.09459 0.10568 0.10920 0.11594 0.11993 0.14444 0.14825 0.16219 0.16430 0.16502 0.16601 0.17431 0.17825 0.19730 0.20040 0.21178 0.21443 0.25302 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-0.04561 -0.15739 0.46049 -0.08529 0.33214 0.52536 -0.14059 -0.10498 -0.05043 0.29958 -0.21596 -0.03040 -0.10675 -0.25689 0.12970 -0.21224 0.07658 0.44512 0.22147 -0.60530 0.67755 -0.33048 -0.77371 -0.73376 -0.36439 0.26840 0.22744 0.19898 1.51838 -0.09544 0.30587 -1.04959 0.59792 -0.99442 0.17051 -0.59521 -0.00988 -0.11890 0.00562 -0.22509 -0.12616 0.06998 -0.00074 0.01215 0.08080 -0.01367 -0.03126 -0.01259 0.01440 -0.00915 0.01339 -0.00865 -0.05182 -0.01923 -0.13000 0.03234 0.07064 0.02828 -0.00539 -0.00039 0.00502 0.00284 -0.00174 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S 0.74387 1.22398 0.97448 1.01248 1.08481 0.93336 1.80100 1.79615 1.78920 0.22844 0.22877 0.22959 0.88949 0.82728 0.73364 1.01128 0.91183 0.80069 0.74234 1.22716 0.95586 1.02558 1.04090 0.39076 1.82830 1.82858 1.83010 0.16588 0.16566 0.16508 0.53692 0.54214 0.55721 0.28039 0.25147 0.29044 1.13248 0.85931 0.94329 0.96506 1.06088 1.19977 1.12577 0.37279 0.42995 0.40708 1.13248 0.85932 0.94064 0.96724 1.00064 1.09254 1.29181 0.28454 0.43433 0.51135 1.13279 0.85896 0.97655 1.00438 1.17994 1.13125 0.98186 0.48203 0.44596 0.35382 1.17428 0.81429 0.72700 0.60580 0.85466 0.91658 0.89529 0.08316 0.16656 0.12718 1.17428 0.81429 0.72719 0.60383 0.86663 0.86345 0.93486 0.07082 0.10809 0.20049 1.17449 0.81414 0.75359 0.61826 0.89981 0.88794 0.77167 0.09037 0.13461 0.08491 1.17449 0.81418 0.75198 0.61399 0.64564 0.94266 0.97282 0.00215 0.12085 0.18862 1.17425 0.81442 0.72396 0.68763 0.91227 0.90602 0.88623 0.21404 0.19213 0.16566 1.17424 0.81442 0.72400 0.68793 0.85664 0.92567 0.92257 0.12498 0.23078 0.21303 0.51115 0.26205 0.51161 0.26490 0.51182 0.26865 0.51166 0.26452 0.51167 0.25844 0.51279 0.25262 0.51221 0.25906 0.51271 0.25518 0.50998 0.27488 0.51011 0.25758 0.51009 0.27742 0.50991 0.27528 0.51018 0.25884 0.50983 0.27413 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 24 25 Cl P O O O C C C C C C H H H H H H H H H H H H H H -0.220351 1.175217 -0.496388 -0.514889 -0.547540 -0.364803 -0.363920 -0.229808 -0.227364 -0.676615 -0.674259 0.226798 0.223484 0.219531 0.223821 0.229894 0.234580 0.228731 0.232110 0.215141 0.232313 0.212489 0.214808 0.230977 0.216044 0.00000 -2.56764632e-01 1.62746003e+00 1.03608459e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6526 4.1366 2.6335 4.9470 -66.1033 -87.6441 -90.7843 0.5175 1.9161 -3.4432 15.4073 -6.1335 -9.2737 0.5175 1.9161 -3.4432 -8.1713 15.7555 67.7563 -0.4403 15.3117 17.9671 -3.5303 13.6055 23.6794 1.3339 -2931.0251 -1094.0317 -578.2954 -1.9950 -46.6437 -25.1846 -75.7853 -60.3027 -104.9114 -666.7408 -606.0504 -294.2849 -25.6139 -30.5662 -11.0721 0 -1263.2708886 3.475E-9 4.029E-5 11.4549233,-4.560131,-6.8947923,0.3847138,1.4245691,-2.5599321 C01 [X(C6H14Cl1O3P1)] -0.2567646 1.62746 1.0360846 @ 0.000011735 0.000011165 -0.000016130 0.000094758 0.000046647 -0.000134167 -0.000050512 -0.000103227 0.000086615 0.000028951 0.000043493 0.000106732 0.000040605 0.000055219 0.000071454 0.000009498 0.000042906 -0.000007640 0.000015110 0.000007929 -0.000024062 -0.000134519 -0.000021145 -0.000088516 -0.000065289 -0.000056850 -0.000051610 0.000020690 -0.000006008 0.000019287 -0.000000098 -0.000002036 0.000008082 0.000005818 -0.000003981 0.000011023 0.000005399 -0.000007542 0.000011810 0.000012477 -0.000018529 -0.000002027 -0.000001762 -0.000008951 0.000006041 0.000027092 -0.000009743 -0.000031650 -0.000000008 -0.000002966 0.000030387 0.000004706 0.000049491 0.000007222 0.000007479 0.000002016 0.000011643 -0.000010284 0.000002754 -0.000001209 -0.000007561 0.000002894 0.000002046 -0.000007228 -0.000001744 0.000003649 -0.000002251 -0.000002492 -0.000002635 -0.000003135 -0.000007736 -0.000012440 -0.000001671 -0.000011565 -0.000003904 186.4891609999999 AuxInfo=1/0/N:10,11,6,7,8,9,5,3,4,2;1/E:(1,2)(3,4)(5,6)(8,9);/CRV:7.1;/rA:25Cl0POOO1CCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000137622 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H14ClO3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.4891609999999 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,5,3,4,2;1/E:(1,2)(3,4)(5,6)(8,9);/CRV:7.1;/rA:25Cl0POOO1CCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8759.inp" -scrdir="/scratch/" chk=000137622-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 000137622 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 35 31 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 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 1.0078250 3 1 0 0 0 0 0 0 0 0 0 1 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 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| 0.000209 0.000057 0.103093 0.034255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107041e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 854.9932778198 154 344 154 53 53 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 25 25 25 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 0 0 186.4891609999999 AuxInfo=1/0/N:10,11,6,7,8,9,5,3,4,2;1/E:(1,2)(3,4)(5,6)(8,9);/CRV:7.1;/rA:25Cl0POOO1CCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304860 0.000000 3.191071 1.701105 0.000000 3.128244 1.719909 2.641195 0.000000 3.276596 1.577752 2.773506 2.838683 0.000000 4.883499 4.046735 2.415276 4.487528 5.171008 0.000000 4.936896 4.056230 5.011704 2.420052 4.805710 6.513525 0.000000 3.522693 2.789201 1.500940 3.123734 4.157977 1.528407 5.208376 0.000000 3.657399 2.780693 4.072448 1.497424 3.433737 5.967497 1.528849 4.561253 0.000000 5.759008 5.307652 3.811427 5.482666 6.581953 1.546054 7.219009 2.531260 6.884920 0.000000 5.919382 5.304575 6.452895 3.814735 5.828983 8.042081 1.546130 6.699641 2.533479 8.720138 0.000000 4.943499 4.247627 2.611406 5.060118 5.172166 1.105139 7.264978 2.157619 6.532323 2.191035 8.770252 0.000000 5.539719 4.259919 2.628268 4.567157 5.212104 1.105130 6.488355 2.158480 6.050845 2.190986 8.032913 1.778988 0.000000 4.888700 4.296694 5.010274 2.626056 5.337450 6.174663 1.105603 4.882866 2.159043 6.666357 2.189460 7.006130 6.244958 0.000000 5.562924 4.251970 4.995678 2.629479 4.886027 6.397334 1.105260 5.258410 2.158404 7.151657 2.190380 7.190034 6.186558 1.780482 0.000000 2.948914 3.022982 2.128056 3.496357 4.449219 2.196030 5.529900 1.106381 4.778700 2.813648 6.928971 2.526172 3.096006 5.122220 5.785068 0.000000 3.869022 3.018850 2.128757 2.703156 4.472300 2.199047 4.432236 1.105228 4.069479 2.830553 5.942976 3.096420 2.521432 3.995646 4.441911 1.808504 0.000000 3.142844 3.039891 4.437101 2.127148 3.764265 6.311092 2.193555 4.814553 1.107107 7.143215 2.815643 6.807499 6.572828 2.520913 3.094248 4.775681 4.417399 0.000000 4.127093 2.975025 4.420127 2.131565 3.078765 6.532377 2.194159 5.200720 1.106451 7.605037 2.817153 6.999354 6.516406 3.095004 2.521499 5.490863 4.831013 1.808627 0.000000 5.505575 5.511052 4.159613 5.776213 6.848912 2.204968 7.523470 2.807926 7.108916 1.105814 8.970075 2.552574 3.116853 6.905547 7.611491 2.637849 3.214115 7.197884 7.887863 0.000000 6.748219 6.199998 4.602305 6.450608 7.360779 2.190184 8.197727 3.491186 7.882998 1.103989 9.714161 2.533536 2.527215 7.669270 8.046897 3.825341 3.835368 8.192572 8.552530 1.784561 0.000000 6.040238 5.514434 4.166923 5.338130 6.875412 2.206289 6.760920 2.801932 6.656443 1.105935 8.234716 3.117985 2.560563 6.114443 6.656589 3.181733 2.650763 6.963648 7.451597 1.788865 1.784465 0.000000 5.691779 5.516561 6.764527 4.161832 6.095304 8.375880 2.205029 6.949478 2.804820 8.998293 1.105757 9.057647 8.504253 2.555351 3.116555 7.004860 6.253485 2.634095 3.189971 9.116067 10.040374 8.550500 0.000000 6.858634 6.204681 7.199227 4.607787 6.798678 8.577558 2.191164 7.311417 3.493534 9.132224 1.104012 9.390983 8.512898 2.528249 2.531645 7.590015 6.446614 3.823556 3.826610 9.423053 10.097206 8.531178 1.784849 0.000000 6.287405 5.485859 6.756847 4.166964 5.707492 8.543963 2.205089 7.221693 2.808122 9.366250 1.105719 9.203767 8.462805 3.115998 2.554239 7.507920 6.550330 3.193680 2.639696 9.665623 10.334017 8.948364 1.788403 1.784420 0.000000 C6H14ClO3P 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 0 0 186.4891609999999 AuxInfo=1/0/N:10,11,6,7,8,9,5,3,4,2;1/E:(1,2)(3,4)(5,6)(8,9);/CRV:7.1;/rA:25Cl0POOO1CCCCCCHHHHHHHHHHHHHH/rB:;s2;s2;s2;;;s3s6;s4s7;s6;s7;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.8872370 0.4026038 0.3407226 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 25024 LenC2= 4695 LenP2D= 14533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.43D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 149 149 149 149 149 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1262.77135352962 -1262.25297699201 0.518376537606 -1262.79237750176 -0.539400509748 -1261.82380525281 0.968572248949 -1263.24425770843 -1.420452455622 -1263.25744322283 -0.013185514395 -1263.27020711542 -0.012763892589 -1263.27050114413 -0.000294028710 -1263.27074424042 -0.000243096297 -1263.27076152561 -0.000017285183 -1263.27076377650 -0.000002250888 -1263.27092520535 -0.000161428850 -1263.27092389623 0.000001309113 -1263.27092558878 -0.000001692542 -1263.27092561177 -0.000000022989 -1263.27092562426 -0.000000012494 -1263.27092562588 -0.000000001623 -1263.27092562594 -0.000000000062 -1263.27092562594 0.000000000005 -1263.27092563 19 1.258594394135e+03 -4.694031706027e+03 1.317173108447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097413. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.86D-15 1.28D-09 XBig12= 2.11D+02 5.71D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.86D-15 1.28D-09 XBig12= 1.20D+02 1.95D+00. 75 vectors produced by pass 2 Test12= 6.86D-15 1.28D-09 XBig12= 9.22D-01 1.35D-01. 75 vectors produced by pass 3 Test12= 6.86D-15 1.28D-09 XBig12= 1.72D-04 1.37D-03. 39 vectors produced by pass 4 Test12= 6.86D-15 1.28D-09 XBig12= 9.71D-09 1.32D-05. 5 vectors produced by pass 5 Test12= 6.86D-15 1.28D-09 XBig12= 9.09D-13 1.21D-07. 2 vectors produced by pass 6 Test12= 6.86D-15 1.28D-09 XBig12= 2.02D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 346 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.224 2.844 107.409 2.263 -1.799 104.625 182.643 8.960 187.974 8.868 -2.340 229.330 (Enter /mnt/data/applications/G09/g09/l716.exe) PT749.900S 2017-07-11T22:21:39.000+02:00 -100.69998 -76.52948 -18.81994 -18.81887 -18.77851 -9.97243 -9.97005 -9.91440 -9.91096 -9.90175 -9.90011 -9.17812 -7.00280 -6.99115 -6.99074 -6.49916 -4.71553 -4.71529 -4.71501 -0.99284 -0.95230 -0.91001 -0.74593 -0.73003 -0.72570 -0.64819 -0.63080 -0.55694 -0.54868 -0.54112 -0.48041 -0.45498 -0.44864 -0.43331 -0.41199 -0.39973 -0.38765 -0.37750 -0.36832 -0.34752 -0.34366 -0.33565 -0.32995 -0.31550 -0.31140 -0.30894 -0.30645 -0.28464 -0.28240 -0.28062 -0.26939 -0.26778 -0.25967 -0.12720 -0.02991 -0.00854 0.03478 0.05875 0.06627 0.09116 0.09459 0.10568 0.10920 0.11594 0.11994 0.14443 0.14825 0.16219 0.16431 0.16502 0.16602 0.17431 0.17825 0.19731 0.20041 0.21178 0.21444 0.25303 0.26031 0.26381 0.26445 0.27431 0.27608 0.28396 0.28821 0.31234 0.31844 0.32089 0.32864 0.33436 0.35996 0.39029 0.41945 0.42772 0.44379 0.45151 0.45439 0.50840 0.55114 0.61492 0.63518 0.65134 0.67262 0.70931 0.71417 0.73650 0.75304 0.79892 0.81600 0.82815 0.84977 0.86386 0.89484 0.91286 0.95125 0.96804 0.97569 0.98738 1.00778 1.03086 1.03398 1.04739 1.06957 1.07138 1.08954 1.10176 1.10721 1.13801 1.17678 1.18063 1.27828 1.29103 1.46169 1.52954 1.64061 4.58149 4.65533 4.71170 5.88270 5.89192 5.90984 6.20680 8.60087 22.45837 22.46519 22.57522 22.57984 22.62595 22.63110 41.41934 41.43643 41.48375 166.56317 217.46468 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 24 25 Cl P O O O C C C C C C H H H H H H H H H H H H H H -0.220349 1.175268 -0.496377 -0.514921 -0.547608 -0.364755 -0.364051 -0.229833 -0.227320 -0.676611 -0.674255 0.226791 0.223470 0.219558 0.223848 0.229916 0.234584 0.228743 0.232114 0.215137 0.232306 0.212487 0.214823 0.230988 0.216049 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl P O O O C C C C C C -0.220349 1.175268 -0.496377 -0.514921 -0.547608 0.085506 0.079355 0.234667 0.233536 -0.016682 -0.012395 0.00000 -1.85878077e-01 1.80927276e+00 6.92876580e-01 1.33223507e+02 2.84433535e+00 1.07409346e+02 2.26339629e+00 -1.79852870e+00 1.04624601e+02 -1.2961 -0.0015 -0.0005 0.0030 7.6726 11.4785 27.4803 28.3963 43.9724 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 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|A|A|A|A|A|A 26.5845 27.8755 43.8945 46.6576 66.4479 103.7811 110.9570 128.1869 189.1398 195.2343 215.1915 223.1590 229.5338 239.3640 272.6609 309.4124 342.6755 414.6843 432.7124 441.6856 677.7468 740.8777 764.4872 766.2812 884.3541 887.1103 891.7067 893.7571 933.6991 947.0609 1044.8402 1047.2527 1071.3664 1129.9247 1130.1143 1138.8126 1142.3183 1225.9420 1230.7927 1281.6920 1284.7096 1304.6213 1307.1124 1365.5858 1371.9864 1394.7260 1397.1046 1472.6824 1473.3858 1479.2886 1479.6095 1480.1438 1480.4765 1489.3958 1490.2388 2981.8016 2983.6791 2989.0161 2999.0372 3009.0771 3012.9936 3047.4722 3053.6918 3066.8467 3070.8941 3087.0613 3087.8301 3089.9813 3093.6845 2.3250 3.3160 2.5219 1.7767 5.1220 4.3281 2.9273 3.4354 5.6132 5.3098 1.2194 1.1381 4.1053 4.3166 13.0836 4.8359 4.3478 5.7703 8.5116 8.8466 10.0291 9.7968 1.0733 1.0740 1.1518 1.1455 2.0774 2.1391 4.3805 5.3054 2.9783 2.9333 14.5459 2.2257 2.2422 1.4103 1.4377 1.2696 1.2531 1.1026 1.1011 1.3055 1.3272 1.3802 1.3534 1.2029 1.2045 1.0662 1.0646 1.0537 1.0581 1.0536 1.0572 1.0853 1.0842 1.0359 1.0360 1.0560 1.0568 1.0595 1.0592 1.1038 1.1020 1.1050 1.1049 1.0989 1.0991 1.1046 1.1063 0.0010 0.0015 0.0029 0.0023 0.0133 0.0275 0.0212 0.0333 0.1183 0.1192 0.0333 0.0334 0.1274 0.1457 0.5731 0.2728 0.3008 0.5846 0.9390 1.0168 2.7142 3.1683 0.3696 0.3716 0.5307 0.5311 0.9732 1.0068 2.2500 2.8037 1.9156 1.8954 9.8371 1.6743 1.6872 1.0777 1.1053 1.1243 1.1185 1.0671 1.0708 1.3091 1.3361 1.5165 1.5010 1.3787 1.3852 1.3624 1.3616 1.3586 1.3648 1.3599 1.3652 1.4185 1.4186 5.4267 5.4341 5.5587 5.6004 5.6521 5.6653 6.0399 6.0545 6.1234 6.1392 6.1705 6.1746 6.2141 6.2386 0.5846 0.3111 0.5553 0.7919 1.0338 1.9743 0.4995 3.5309 4.9336 4.7858 1.2231 0.4308 10.7828 5.9195 4.1302 1.7777 7.0696 32.1209 30.5938 102.7544 72.6228 132.4820 5.7680 6.9614 2.8399 2.1759 13.1885 82.0948 310.4112 102.8170 8.8767 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