Gaussian 09 GINC-KIMIK2024 CBGUSER 000214938 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.9522609999999 0 1 AuxInfo=1/0/N:11,10,12,9,13,8,14,1,2,7,5,6,4,3/E:(8,9)/CRV:5.3,7.3,10.1,14.4/rA:27ClClP4OOOO1CCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s5;s6;s1s2s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29892.inp" -scrdir="/scratch/" chk=000214938.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000214938 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 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 3 1 0 0 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 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 R25 R26 1 2 3 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 4 5 6 7 8 12 13 9 10 15 11 16 17 18 19 20 21 22 23 24 25 26 14 27 1.6999 1.6972 1.622 1.6267 1.6919 1.466 1.4805 1.4542 1.3754 1.5324 1.5196 1.115 1.5239 1.1121 1.1074 1.0981 1.1028 1.0957 1.0985 1.0964 1.0964 1.1001 1.0981 1.0983 1.344 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 4 4 4 5 5 6 3 3 3 4 4 4 9 9 10 8 8 8 11 11 16 8 8 8 18 18 19 9 9 9 21 21 22 5 5 5 24 24 25 6 6 14 1 1 2 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 6 7 6 7 7 8 12 13 9 10 15 10 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 2 13 13 102.2664 98.594 120.8664 102.6057 116.4354 113.1813 116.7777 115.2707 116.2925 102.6783 106.4308 110.0277 113.7145 111.5967 111.8275 111.9652 108.6636 109.9744 109.8375 110.32 105.8853 111.5922 112.1328 111.6909 105.8663 107.9313 107.3174 111.4542 112.1232 111.2064 107.2645 107.1576 107.3759 102.0357 110.8009 110.8001 110.4363 110.3895 111.96 115.1493 119.3497 125.5009 114.7504 122.218 123.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 4 4 4 10 10 10 15 15 15 4 4 4 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 6 6 27 27 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 4 4 4 5 5 5 6 6 6 8 8 8 12 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 8 8 8 12 12 12 13 13 13 9 10 15 24 25 26 14 27 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 2 -178.474 76.531 -47.1197 -47.4258 54.4225 178.5925 -140.3202 114.9669 -11.3329 142.9267 -97.3295 24.0089 -179.5815 62.8441 -62.0615 167.4762 -12.6505 -86.1412 35.3559 150.8339 159.309 -79.1939 36.2841 31.672 153.1691 -91.3529 -58.2383 60.3417 -179.1534 54.0623 172.6423 -66.8528 -178.4202 -59.8402 60.6648 58.4073 -61.8564 177.9101 -62.4118 177.3245 57.0911 -178.7636 60.9727 -59.2607 178.1443 -1.4295 -1.72 178.7062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 129 162 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 27 27 27 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= 7503 NPrTT= 35841 LenC2= 6612 LenP2D= 20488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.83D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00270 0.00389 0.00422 0.00675 0.00913 0.01803 0.02224 0.02654 0.02744 0.02865 0.03276 0.03542 0.04044 0.04848 0.05525 0.05597 0.05665 0.05723 0.05856 0.08026 0.08597 0.10152 0.10748 0.11832 0.12370 0.13005 0.15062 0.15703 0.15873 0.15908 0.15963 0.16008 0.16018 0.16052 0.16085 0.16172 0.16476 0.17744 0.18813 0.19928 0.21262 0.21873 0.22657 0.23371 0.24655 0.24826 0.25017 0.25626 0.29529 0.30169 0.30563 0.31253 0.32251 0.32670 0.32907 0.33656 0.33785 0.33867 0.33890 0.33913 0.33942 0.34135 0.34201 0.34253 0.34449 0.35006 0.35676 0.36058 0.37863 0.44637 0.46839 0.50381 0.57772 0.74914 RFO step: Lambda=-1.73688087D-08. 1 2 0.00094528 0.00000043 0.00000037 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A45 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 3.40450 3.39355 3.21509 3.21786 3.36565 2.98809 2.87799 2.81473 2.65351 2.90176 2.89206 2.09679 2.91329 2.09218 2.09527 2.08649 2.08427 2.08968 2.08524 2.08954 2.08727 2.07746 2.08317 2.08562 2.55522 2.07294 1.77489 1.73068 2.11804 1.83645 2.00096 1.96432 2.10212 2.09740 2.07343 1.85135 1.87019 1.88191 2.00156 1.91807 1.93464 1.98431 1.88924 1.87144 1.92775 1.92328 1.86299 1.92736 1.93429 1.91731 1.89973 1.89027 1.89397 1.93631 1.94347 1.93364 1.87996 1.88535 1.88278 1.81373 1.92524 1.92418 1.93521 1.93081 1.93162 2.10004 2.05294 2.12995 2.02731 2.11090 2.14491 3.00840 1.12773 -1.02912 -0.86482 0.93271 3.10037 -2.61970 1.83315 -0.35749 2.26060 -1.87692 0.20651 3.11706 1.04192 -1.09665 -2.99706 0.16863 -1.15048 0.99843 3.00240 3.07237 -1.06190 0.94207 0.87936 3.02828 -1.25094 -1.06145 1.04512 3.13791 0.98819 3.09477 -1.09564 -3.11064 -1.00407 1.08872 1.05502 -1.03870 -3.13418 -1.07268 3.11679 1.02131 -3.12683 1.06264 -1.03284 -3.11212 0.01601 0.00428 3.13241 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00006 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00004 0.00008 -0.00003 0.00001 0.00008 0.00006 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00007 -0.00011 -0.00006 0.00010 -0.00004 -0.00008 -0.00003 -0.00010 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00003 -0.00002 0.00006 0.00000 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00004 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00003 0.00002 -0.00005 0.00003 0.00005 -0.00004 -0.00001 -0.00011 -0.00007 -0.00001 0.00033 0.00039 0.00037 0.00027 0.00022 0.00016 0.00012 0.00011 0.00011 0.00043 0.00041 0.00041 0.00010 0.00004 0.00007 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 0.00006 -0.00002 -0.00003 -0.00006 0.00000 -0.00005 -0.00006 0.00000 -0.00005 -0.00004 0.00001 -0.00003 0.00025 0.00030 0.00026 0.00034 0.00039 0.00034 0.00032 0.00037 0.00032 -0.00005 0.00002 0.00001 0.00008 0.00004 0.00003 0.00002 -0.00001 0.00001 -0.00007 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00007 0.00003 -0.00001 -0.00006 0.00008 0.00010 0.00003 0.00006 0.00000 -0.00008 0.00004 0.00002 0.00004 -0.00003 -0.00002 -0.00002 0.00005 0.00001 -0.00004 0.00001 -0.00005 -0.00004 0.00002 0.00001 0.00000 0.00005 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00063 -0.00060 -0.00067 0.00042 0.00035 0.00041 -0.00025 -0.00025 -0.00022 -0.00011 -0.00012 -0.00018 0.00028 0.00028 0.00029 0.00039 0.00066 -0.00060 -0.00061 -0.00058 -0.00052 -0.00053 -0.00050 -0.00053 -0.00054 -0.00051 0.00037 0.00032 0.00038 0.00033 0.00029 0.00035 0.00038 0.00034 0.00040 0.00005 0.00006 0.00006 0.00008 0.00010 0.00009 0.00008 0.00010 0.00009 0.00043 0.00003 0.00014 -0.00025 0.00001 0.00003 0.00006 0.00003 0.00009 -0.00009 0.00004 0.00007 0.00008 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00007 0.00000 -0.00008 -0.00007 0.00004 0.00005 0.00002 0.00000 -0.00004 0.00001 -0.00007 0.00002 0.00001 0.00006 -0.00003 -0.00005 -0.00006 0.00009 -0.00001 0.00003 0.00001 -0.00003 -0.00003 0.00000 0.00004 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00004 -0.00006 0.00000 0.00006 0.00001 0.00002 0.00000 -0.00005 0.00005 0.00004 -0.00002 -0.00002 -0.00073 -0.00067 -0.00068 0.00075 0.00075 0.00078 0.00002 -0.00003 -0.00006 0.00001 -0.00001 -0.00007 0.00071 0.00069 0.00070 0.00048 0.00070 -0.00053 -0.00062 -0.00060 -0.00045 -0.00054 -0.00052 -0.00047 -0.00056 -0.00054 0.00031 0.00032 0.00033 0.00028 0.00029 0.00030 0.00034 0.00035 0.00037 0.00030 0.00036 0.00031 0.00042 0.00048 0.00044 0.00040 0.00046 0.00041 0.00038 0.00006 0.00015 -0.00017 3.40451 3.39357 3.21515 3.21789 3.36574 2.98799 2.87803 2.81481 2.65359 2.90178 2.89205 2.09679 2.91330 2.09219 2.09524 2.08649 2.08426 2.08969 2.08524 2.08955 2.08727 2.07746 2.08316 2.08562 2.55523 2.07293 1.77496 1.73067 2.11795 1.83637 2.00100 1.96436 2.10213 2.09740 2.07339 1.85135 1.87012 1.88193 2.00157 1.91813 1.93461 1.98427 1.88918 1.87153 1.92774 1.92331 1.86300 1.92733 1.93427 1.91731 1.89977 1.89027 1.89399 1.93629 1.94348 1.93367 1.87991 1.88536 1.88280 1.81369 1.92518 1.92418 1.93527 1.93082 1.93165 2.10004 2.05289 2.12999 2.02734 2.11088 2.14489 3.00767 1.12706 -1.02979 -0.86408 0.93346 3.10114 -2.61968 1.83311 -0.35755 2.26061 -1.87693 0.20644 3.11776 1.04261 -1.09595 -2.99658 0.16933 -1.15101 0.99781 3.00181 3.07192 -1.06244 0.94155 0.87889 3.02771 -1.25148 -1.06114 1.04544 3.13824 0.98847 3.09505 -1.09534 -3.11030 -1.00371 1.08908 1.05532 -1.03833 -3.13387 -1.07226 3.11728 1.02174 -3.12643 1.06310 -1.03243 -3.11174 0.01607 0.00443 3.13224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.004187 0.000945 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.943309e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 4 5 6 7 8 12 13 9 10 15 11 16 17 18 19 20 21 22 23 24 25 26 14 27 1.8016 1.7958 1.7014 1.7028 1.781 1.5812 1.523 1.4895 1.4042 1.5355 1.5304 1.1096 1.5416 1.1071 1.1088 1.1041 1.1029 1.1058 1.1035 1.1057 1.1045 1.0993 1.1024 1.1037 1.3522 1.097 -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 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 A45 4 4 4 5 5 6 3 3 3 4 4 4 9 9 10 8 8 8 11 11 16 8 8 8 18 18 19 9 9 9 21 21 22 5 5 5 24 24 25 6 6 14 1 1 2 3 3 3 3 3 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 5 6 7 6 7 7 8 12 13 9 10 15 10 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 14 27 27 2 13 13 101.6939 99.1605 121.3546 105.2206 114.6463 112.5471 120.4424 120.172 118.7988 106.0743 107.1541 107.8256 114.6807 109.8973 110.8466 113.6928 108.2456 107.2258 110.4519 110.1959 106.7412 110.4297 110.8268 109.8539 108.8466 108.3042 108.5162 110.9426 111.3524 110.7896 107.7136 108.0225 107.8753 103.919 110.3083 110.2474 110.8793 110.6274 110.674 120.3234 117.6247 122.0369 116.1561 120.9456 122.8941 -DE/DX = 0.0|-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 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 5 6 7 4 6 7 4 5 7 3 3 3 3 3 3 3 3 4 4 4 10 10 10 15 15 15 4 4 4 9 9 9 15 15 15 8 8 8 16 16 16 17 17 17 6 6 27 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 4 4 4 5 5 5 6 6 6 8 8 8 12 12 12 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 8 8 8 12 12 12 13 13 13 9 10 15 24 25 26 14 27 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 2 1 172.3688 64.6141 -58.964 -49.5508 53.4404 177.6378 -150.0975 105.0317 -20.4825 129.5229 -107.5394 11.8322 178.5943 59.6974 -62.8334 -171.719 9.6621 -65.9176 57.206 172.0251 176.034 -60.8424 53.9766 50.3838 173.5075 -71.6735 -60.8166 59.8812 179.7888 56.6192 177.317 -62.7754 -178.2267 -57.5288 62.3788 60.4481 -59.5129 -179.5753 -61.4601 178.579 58.5166 -179.154 60.885 -59.1774 -178.3113 0.9173 0.2452 -DE/DX = 0.0|-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|-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 0 0 249.9522609999999 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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 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 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0.000000 6.786035 5.550022 2.799949 1.522966 4.097117 3.230271 3.546997 0.000000 8.240171 7.079247 3.870440 2.443841 4.977703 4.683711 4.350486 1.535546 0.000000 6.759889 4.956104 3.691583 2.456923 4.788038 3.447880 4.729310 1.530413 2.581205 0.000000 8.618833 7.925225 3.991231 3.014627 5.067622 5.204353 3.959770 2.576251 1.541646 3.956058 0.000000 6.760931 5.237135 2.769059 3.077219 1.489493 3.239736 4.135100 4.501745 5.404405 4.775394 5.823571 0.000000 2.753071 2.773202 2.748323 3.919501 3.701193 1.404176 3.109144 4.305936 5.745979 4.542176 6.108749 4.340878 0.000000 1.801586 1.795787 4.009441 5.001464 4.787725 2.391080 4.457869 5.247186 6.752153 5.142241 7.279250 5.148075 1.352164 0.000000 6.143067 5.364889 2.767330 2.141303 4.347832 3.049932 3.094795 1.109576 2.179171 2.186761 2.759978 5.006244 3.816521 4.783776 0.000000 8.897540 7.443116 4.246703 2.624529 5.023262 5.109720 4.968266 2.155966 1.107134 2.823321 2.189796 5.201896 6.320543 7.299718 3.079104 0.000000 8.621195 7.453104 4.778937 3.399512 5.998188 5.348757 5.179578 2.143748 1.108767 2.754596 2.187753 6.379956 6.313323 7.204641 2.557280 1.778287 0.000000 7.572033 5.476858 4.153700 2.704272 4.916920 4.056982 5.366416 2.177361 2.822585 1.104123 4.282277 4.623871 5.291647 5.871201 3.103189 2.615230 3.066899 0.000000 5.831422 3.860927 3.494344 2.701853 4.549872 2.745308 4.626506 2.181500 3.529283 1.102946 4.754757 4.470280 3.758467 4.182270 2.522022 3.809646 3.778548 1.795092 0.000000 7.146323 5.445968 4.615657 3.431223 5.839552 4.277810 5.457200 2.171292 2.861604 1.105813 4.263259 5.878365 5.186014 5.666940 2.539845 3.232886 2.583815 1.791319 1.792756 0.000000 8.476075 7.832310 3.443542 2.692457 4.275572 4.925889 3.397461 2.850980 2.193259 4.300038 1.103459 5.122613 5.861851 7.114175 3.092800 2.551971 3.109098 4.544765 4.959629 4.841745 0.000000 8.194315 7.851346 4.093277 3.463051 5.398405 5.184180 3.710151 2.851063 2.200153 4.262847 1.105738 6.326051 5.864189 7.026226 2.583291 3.115550 2.552574 4.826032 4.944309 4.440355 1.784028 0.000000 9.711447 8.985823 5.041018 3.990240 5.984549 6.292399 4.973208 3.528958 2.192133 4.766556 1.104536 6.678914 7.213285 8.378877 3.785391 2.531492 2.532592 4.955973 5.666707 4.956749 1.786560 1.786735 0.000000 7.459705 6.059297 3.641076 4.047856 2.053032 4.215950 4.816661 5.519517 6.302206 5.843080 6.592467 1.099346 5.179622 5.952163 6.026524 6.023206 7.318002 5.621859 5.561910 6.948473 5.783826 7.132565 7.378121 0.000000 7.416604 5.636304 3.023525 2.686965 2.138590 3.602544 4.476666 4.034102 4.762061 4.223891 5.330107 1.102368 4.887134 5.707604 4.749161 4.386205 5.717934 3.872779 4.116656 5.321592 4.710120 5.980048 6.099017 1.813176 0.000000 6.050985 4.297423 3.047195 3.470727 2.138805 2.864443 4.466821 4.710654 5.834301 4.710835 6.418904 1.103663 3.859384 4.424182 5.131429 5.711629 6.710897 4.627326 4.170086 5.777604 5.837078 6.828727 7.343597 1.811492 1.814485 0.000000 2.925900 3.795632 2.840255 4.233566 3.869358 2.145562 2.609679 4.626954 5.928844 5.159874 6.019363 4.818052 1.096954 2.145994 3.974646 6.602173 6.520046 5.967447 4.530714 5.763317 5.722022 5.636817 7.108636 5.568392 5.415516 4.524783 0.000000 0.6540320 0.2310060 0.2214134 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= 182 182 182 182 183 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 35841 LenC2= 6523 LenP2D= 19949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.63D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1835.24436986544 -1835.19403550143 0.050334364004 -1835.57753787455 -0.383502373121 -1835.65717456822 -0.079636693668 -1835.74211068502 -0.084936116799 -1835.74891881912 -0.006808134106 -1835.75083411396 -0.001915294834 -1835.75106576849 -0.000231654534 -1835.75107862129 -0.000012852803 -1835.75118337543 -0.000104754132 -1835.75118278714 0.000000588291 -1835.75118395345 -0.000001166316 -1835.75118411649 -0.000000163034 -1835.75118418241 -0.000000065928 -1835.75118418547 -0.000000003059 -1835.75118418565 -0.000000000173 -1835.75118418571 -0.000000000062 -1835.75118418570 0.000000000010 -1835.75118419 18 1.831048187612e+03 -7.086045745820e+03 2.047411774537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.53134832e-01 1.08954234e+00 6.67497177e-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 26 27 17 17 15 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020915327 -0.019038679 -0.048055705 0.014364024 0.047238251 0.024178410 0.038036696 0.040648515 0.050663901 -0.019420511 0.016260658 0.017554913 0.004238380 -0.019840043 0.020710403 0.009754032 0.007207800 0.003325810 -0.058704634 -0.081596719 -0.084500447 -0.006938225 0.019911179 0.004013975 -0.004188741 0.007581224 -0.001186404 0.009653940 0.004940981 -0.006680497 -0.006034956 -0.004247559 0.003352019 0.010560866 -0.006752021 0.024386212 0.012947019 0.001818909 -0.011312839 -0.020826439 -0.026300874 0.006566350 0.000530866 0.001300160 0.003767261 0.002246383 -0.000426002 -0.004607247 0.000201268 -0.000368847 -0.002112263 -0.002525873 0.001271321 0.005074385 -0.001429370 -0.001207997 -0.000718175 -0.004871200 0.003136579 -0.003922833 0.002141201 -0.003779342 0.001649312 -0.000982850 0.000241268 -0.006180971 -0.004846205 0.001467366 0.002998549 0.002897862 0.004781850 0.003362687 -0.000109767 0.002897781 0.000367346 0.001836648 0.003019541 -0.000730618 0.000554258 -0.000165302 -0.001963535 0.084500447 0.020569876 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1835.79696103938 -1835.79696964114 -0.000008601760 -1835.79696962499 0.000000016154 -1835.79696967471 -0.000000049720 -1835.79696968812 -0.000000013417 -1835.79696969038 -0.000000002257 -1835.79696969058 -0.000000000203 -1835.79696969062 -0.000000000041 -1835.79696969059 0.000000000035 -1835.79696969 9 1.829450117689e+03 -6.957916976252e+03 1.984571617711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 939524096 MDV= 774765328 LenX= 774765328 LenY= 774728787 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.729453 -100.728254 -76.540768 -18.830405 -18.818011 -18.813985 -18.773556 -10.013247 -9.990813 -9.981954 -9.966141 -9.910229 -9.900421 -9.887664 -9.208134 -9.206905 -7.034653 -7.033296 -7.019802 -7.019470 -7.018574 -7.018374 -6.509700 -4.726258 -4.725801 -4.725480 -1.012723 -0.971007 -0.950553 -0.906870 -0.838616 -0.772823 -0.739728 -0.694083 -0.672189 -0.661280 -0.596769 -0.572021 -0.539692 -0.519645 -0.500624 -0.486852 -0.451834 -0.429122 -0.420548 -0.413157 -0.411673 -0.403241 -0.395817 -0.384904 -0.384272 -0.365825 -0.351834 -0.343213 -0.333707 -0.324519 -0.317436 -0.315363 -0.306029 -0.303452 -0.300375 -0.291496 -0.288289 -0.280010 -0.271654 -0.270391 -0.261611 -0.216019 -0.088802 -0.056833 -0.043912 -0.023426 -0.000584 0.008558 0.039081 0.068091 0.074120 0.085599 0.096438 0.107122 0.111832 0.123005 0.127736 0.138498 0.149962 0.160639 0.163819 0.168332 0.177056 0.182919 0.190499 0.193308 0.201002 0.206317 0.225441 0.226991 0.242922 0.259883 0.271065 0.271541 0.282244 0.293707 0.303085 0.318476 0.322860 0.330605 0.342387 0.347426 0.353649 0.375459 0.404234 0.413926 0.422719 0.425107 0.450908 0.464760 0.489096 0.493443 0.505978 0.521527 0.583951 0.588229 0.623890 0.642714 0.649788 0.665454 0.688116 0.691790 0.699171 0.710728 0.727863 0.745538 0.752041 0.769970 0.800139 0.821814 0.836160 0.851747 0.882200 0.903878 0.914527 0.956434 0.964024 0.987172 1.003369 1.012329 1.025548 1.045001 1.051257 1.082887 1.084390 1.102700 1.104877 1.123250 1.132031 1.143954 1.176949 1.217750 1.259066 1.345354 1.487606 1.514462 1.610093 1.768652 4.632426 4.654638 4.702307 5.843395 5.860195 5.861514 5.864816 5.888556 5.895226 6.224606 8.654841 8.811318 22.267443 22.445268 22.487349 22.587968 22.617051 22.620582 22.647399 41.416449 41.433463 41.476542 41.543463 166.581434 217.534285 217.713400 137.016945 137.016954 106.133362 29.116864 29.117548 29.117446 29.118499 15.957955 15.958101 15.961172 15.958947 15.957639 15.955937 15.957420 21.398425 21.398472 20.478506 20.478622 20.498068 20.498859 20.498489 20.498434 15.609663 14.677869 14.674482 14.674807 2.485630 2.660948 2.678216 2.849271 2.498098 3.154607 1.558105 2.215617 1.450502 1.751563 1.828425 1.849842 1.646956 1.847589 1.624583 1.758963 1.950906 1.749342 1.334828 1.429257 1.734908 1.284557 1.506784 1.355138 1.840103 1.256385 1.531873 1.907468 1.974067 1.627162 1.511843 1.788370 1.610729 2.319174 1.522949 2.439399 2.103109 2.462038 2.202210 2.277815 2.325260 2.090983 3.413120 3.046276 1.862759 2.748603 2.680691 2.849026 2.340849 1.948538 1.912226 1.154721 1.472425 1.375102 1.488615 1.139102 1.425303 1.453881 0.908959 1.134493 1.146201 1.105870 1.328065 1.055822 1.278516 1.353572 1.352532 1.241239 1.447162 1.304988 1.418989 1.871286 1.843252 1.527483 1.493703 1.783626 1.581664 1.666599 1.870083 1.478892 1.920384 2.017004 1.713675 1.981837 2.070752 1.918947 2.336522 2.101872 2.494723 2.387986 2.425048 2.675458 2.367155 2.449891 3.217245 2.480947 2.906672 2.901669 2.779893 2.866179 2.983040 2.822043 2.689654 2.743998 2.959202 2.696280 2.750110 2.824475 2.740975 2.771369 2.914155 3.028908 2.847518 2.934681 2.923310 3.094100 3.099363 3.047995 2.983655 2.798520 3.041025 3.318908 3.085211 2.617770 2.745184 2.714884 2.724025 2.852285 2.690705 2.993156 3.248964 2.845685 2.815998 2.786518 4.891335 4.929598 5.037103 5.435702 11.493935 11.455221 11.516349 16.513851 16.524537 16.522830 16.576728 16.527665 16.592212 25.405400 34.781759 34.864558 57.391855 57.414012 57.391745 57.404183 57.401398 57.383065 57.379053 105.851146 105.849815 105.847614 105.841891 431.459790 561.756250 561.952691 1.829450117689D+03 PT2449.800S 2017-11-24T16:46:43.000+01:00 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 26 27 Cl Cl P O O O O C C C C C C C H H H H H H H H H H H H H 0.082178 0.091723 1.450709 -0.544244 -0.482312 -0.507932 -0.595951 0.056026 -0.379696 -0.708686 -0.699986 -0.502816 0.124873 -0.473157 0.229830 0.226713 0.202682 0.228427 0.258419 0.217888 0.234610 0.216561 0.221613 0.240733 0.255147 0.252509 0.304140 0.00000 -18.81398 -18.77356 -10.01325 -9.99081 -9.98195 -9.96614 -9.91023 -9.90042 -9.88766 -9.20813 -9.20691 -7.03465 -7.03330 -7.01980 -7.01947 -7.01857 -7.01837 -6.50970 -4.72626 -4.72580 -4.72548 -1.01272 -0.97101 -0.95055 -0.90687 -0.83862 -0.77282 -0.73973 -0.69408 -0.67219 -0.66128 -0.59677 -0.57202 -0.53969 -0.51964 -0.50062 -0.48685 -0.45183 -0.42912 -0.42055 -0.41316 -0.41167 -0.40324 -0.39582 -0.38490 -0.38427 -0.36583 -0.35183 -0.34321 -0.33371 -0.32452 -0.31744 -0.31536 -0.30603 -0.30345 -0.30038 -0.29150 -0.28829 -0.28001 -0.27165 -0.27039 -0.26161 -0.21602 -0.08880 -0.05683 -0.04391 -0.02343 -0.00058 0.00856 0.03908 0.06809 0.07412 0.08560 0.09644 0.10712 0.11183 0.12300 0.12774 0.13850 0.14996 0.16064 0.16382 0.16833 0.17706 0.18292 0.19050 0.19331 0.20100 0.20632 0.22544 0.22699 0.24292 0.25988 0.27107 0.27154 0.28224 0.29371 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22399 0.97477 1.01051 1.09653 0.91833 1.80005 1.79914 1.78776 0.22740 0.22756 0.22853 0.89061 0.87783 0.73224 0.89360 0.87216 0.66310 0.74385 1.22399 0.97475 1.01047 1.09685 0.91534 1.79806 1.78857 1.80034 0.22759 0.22850 0.22745 0.86497 0.74209 0.89334 0.85764 0.68070 0.89333 0.74229 1.22726 0.95476 1.02593 1.05290 0.22206 1.82891 1.82952 1.82946 0.16558 0.16529 0.16504 0.54696 0.55640 0.55886 0.28855 0.21606 0.22311 1.13245 0.85934 0.93747 0.97246 1.21081 1.04734 1.13490 0.45904 0.35495 0.43837 1.13246 0.85933 0.94378 0.95007 1.20535 1.14496 1.04498 0.44623 0.44057 0.31983 1.13241 0.85935 0.94122 0.94383 1.13916 1.18023 1.08777 0.41915 0.45912 0.33776 1.13275 0.85898 0.97084 1.01261 1.13083 1.07112 1.10243 0.45843 0.40925 0.43863 1.17458 0.81402 0.75510 0.54064 0.86806 0.79238 0.83914 0.02885 0.01130 0.12076 1.17429 0.81424 0.72789 0.60780 0.84864 0.89253 0.92107 0.05665 0.11973 0.18412 1.17423 0.81432 0.72647 0.69591 0.91621 0.87444 0.93050 0.20056 0.13483 0.21522 1.17424 0.81438 0.72434 0.69072 0.90211 0.88225 0.92476 0.19232 0.15519 0.22158 1.17439 0.81434 0.75265 0.68270 0.88836 0.88883 0.84265 0.14638 0.15239 0.13673 1.17442 0.81438 0.76850 0.34024 0.88249 0.89693 0.77537 0.00899 0.14299 0.04637 1.17445 0.81419 0.73641 0.74387 0.88925 0.81578 0.82055 0.15123 0.11735 0.12203 0.51619 0.26811 0.51054 0.27525 0.51029 0.29232 0.50807 0.27042 0.50682 0.23757 0.50686 0.28092 0.50860 0.25222 0.50968 0.27765 0.51058 0.27226 0.51050 0.24268 0.51009 0.23820 0.51038 0.24247 0.49964 0.20481 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 26 27 Cl Cl P O O O O C C C C C C C H H H H H H H H H H H H H 0.032053 0.032163 1.401080 -0.547144 -0.487556 -0.499993 -0.585877 0.055152 -0.346966 -0.682687 -0.681890 -0.479433 0.149335 -0.385118 0.215700 0.214214 0.197391 0.221509 0.255613 0.212225 0.239173 0.212666 0.217162 0.246816 0.251707 0.247145 0.295559 0.00000 -3.57258744e-01 1.31899177e+00 7.94906902e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9081 3.3525 2.0205 4.0183 -105.5994 -111.0925 -101.1180 -9.5989 6.1564 0.1012 0.3372 -5.1558 4.8187 -9.5989 6.1564 0.1012 -45.3669 104.2177 168.4987 4.7711 42.8122 62.9520 -1.4216 17.7666 43.4686 2.2718 -3573.6257 -1251.8737 -2026.6513 194.8497 800.9489 183.4829 -78.4551 821.1255 -87.7911 -804.3510 -964.0185 -540.0672 -38.0134 253.6436 50.1585 0 -1835.7969697 4.232E-9 1.482E-5 0.2506968,-3.8332455,3.5825487,-7.1365465,4.5771343,0.0752366 C01 [X(C7H13Cl2O4P1)] -0.3572587 1.3189918 0.7949069 @ -0.000001242 -0.000002086 -0.000025357 0.000001199 0.000010466 -0.000002244 -0.000036544 -0.000074212 -0.000037920 0.000004852 0.000016596 0.000008778 0.000012530 -0.000000571 -0.000024113 0.000005963 0.000014670 0.000012075 0.000020679 0.000042202 0.000042546 -0.000019360 0.000008328 -0.000000565 -0.000006716 0.000014996 -0.000008371 0.000009072 -0.000001840 -0.000008009 -0.000000483 0.000008113 0.000009226 0.000003414 0.000002398 0.000015051 0.000003009 -0.000011951 -0.000023394 -0.000005492 0.000003442 0.000007535 0.000005648 -0.000001342 0.000003928 0.000007731 -0.000006688 0.000007417 -0.000003652 -0.000000883 0.000014706 0.000001514 -0.000004222 0.000009186 -0.000001796 -0.000003599 0.000001076 -0.000004864 0.000001728 0.000010782 -0.000000197 -0.000004699 0.000002698 0.000001196 -0.000004904 0.000000079 0.000000389 -0.000000204 0.000005952 0.000004450 -0.000005036 -0.000006708 0.000003151 -0.000005333 -0.000003265 0.000001264 -0.000001855 -0.000006847 -0.000005719 0.000006485 -0.000004243 249.9522609999999 AuxInfo=1/0/N:11,10,12,9,13,8,14,1,2,7,5,6,4,3/E:(8,9)/CRV:5.3,7.3,10.1,14.4/rA:27ClClP4OOOO1CCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s5;s6;s1s2s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000214938 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H13Cl2O4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.9522609999999 0 1 AuxInfo=1/0/N:11,10,12,9,13,8,14,1,2,7,5,6,4,3/E:(8,9)/CRV:5.3,7.3,10.1,14.4/rA:27ClClP4OOOO1CCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s5;s6;s1s2s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31612.inp" -scrdir="/scratch/" chk=000214938-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214938 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 35 35 31 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 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 3 1 0 0 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 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| 0.000222 0.000057 0.128638 0.032794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.206495e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1308.0982815004 190 424 190 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 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 0 0 249.9522609999999 AuxInfo=1/0/N:11,10,12,9,13,8,14,1,2,7,5,6,4,3/E:(8,9)/CRV:5.3,7.3,10.1,14.4/rA:27ClClP4OOOO1CCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s5;s6;s1s2s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.053340 0.000000 5.482378 4.818558 0.000000 6.630702 5.370232 1.701355 0.000000 6.258401 5.375337 1.702817 2.639807 0.000000 4.065204 3.050828 1.781026 2.651692 2.768404 0.000000 5.532348 5.701872 1.581227 2.862606 2.765055 2.798578 0.000000 6.786035 5.550022 2.799949 1.522966 4.097116 3.230270 3.546997 0.000000 8.240171 7.079247 3.870441 2.443841 4.977703 4.683711 4.350486 1.535546 0.000000 6.759889 4.956104 3.691583 2.456923 4.788038 3.447880 4.729310 1.530412 2.581205 0.000000 8.618833 7.925225 3.991231 3.014627 5.067622 5.204353 3.959769 2.576251 1.541646 3.956058 0.000000 6.760931 5.237134 2.769059 3.077220 1.489494 3.239736 4.135100 4.501745 5.404406 4.775395 5.823571 0.000000 2.753071 2.773202 2.748322 3.919501 3.701192 1.404176 3.109144 4.305936 5.745979 4.542176 6.108749 4.340878 0.000000 1.801586 1.795787 4.009441 5.001465 4.787725 2.391080 4.457869 5.247186 6.752153 5.142241 7.279250 5.148075 1.352164 0.000000 6.143067 5.364889 2.767330 2.141303 4.347832 3.049932 3.094796 1.109575 2.179171 2.186760 2.759977 5.006244 3.816521 4.783776 0.000000 8.897540 7.443115 4.246702 2.624529 5.023261 5.109719 4.968266 2.155966 1.107134 2.823321 2.189797 5.201896 6.320542 7.299717 3.079104 0.000000 8.621195 7.453104 4.778937 3.399512 5.998188 5.348756 5.179577 2.143748 1.108767 2.754595 2.187753 6.379956 6.313322 7.204641 2.557279 1.778287 0.000000 7.572033 5.476858 4.153699 2.704272 4.916919 4.056982 5.366415 2.177360 2.822585 1.104123 4.282277 4.623871 5.291647 5.871200 3.103188 2.615230 3.066898 0.000000 5.831422 3.860927 3.494344 2.701853 4.549872 2.745308 4.626506 2.181500 3.529283 1.102946 4.754757 4.470280 3.758467 4.182270 2.522022 3.809646 3.778548 1.795092 0.000000 7.146323 5.445968 4.615658 3.431223 5.839552 4.277810 5.457201 2.171292 2.861605 1.105813 4.263259 5.878365 5.186014 5.666940 2.539845 3.232887 2.583816 1.791319 1.792755 0.000000 8.476075 7.832309 3.443542 2.692456 4.275572 4.925888 3.397461 2.850980 2.193258 4.300037 1.103459 5.122613 5.861851 7.114175 3.092800 2.551971 3.109098 4.544764 4.959628 4.841745 0.000000 8.194316 7.851346 4.093277 3.463051 5.398404 5.184180 3.710151 2.851063 2.200152 4.262846 1.105737 6.326051 5.864189 7.026226 2.583290 3.115550 2.552573 4.826031 4.944308 4.440355 1.784028 0.000000 9.711448 8.985823 5.041018 3.990240 5.984548 6.292398 4.973207 3.528957 2.192133 4.766555 1.104536 6.678914 7.213284 8.378877 3.785390 2.531492 2.532592 4.955972 5.666706 4.956749 1.786560 1.786734 0.000000 7.459705 6.059296 3.641076 4.047856 2.053032 4.215950 4.816661 5.519517 6.302207 5.843080 6.592468 1.099346 5.179622 5.952162 6.026524 6.023206 7.318002 5.621859 5.561910 6.948474 5.783825 7.132565 7.378122 0.000000 7.416604 5.636304 3.023524 2.686965 2.138589 3.602543 4.476666 4.034102 4.762061 4.223891 5.330107 1.102368 4.887134 5.707604 4.749161 4.386205 5.717934 3.872778 4.116657 5.321593 4.710120 5.980047 6.099017 1.813176 0.000000 6.050985 4.297423 3.047195 3.470727 2.138805 2.864442 4.466821 4.710654 5.834301 4.710835 6.418903 1.103662 3.859384 4.424182 5.131429 5.711629 6.710897 4.627326 4.170087 5.777605 5.837077 6.828727 7.343596 1.811492 1.814485 0.000000 2.925900 3.795632 2.840255 4.233566 3.869358 2.145563 2.609679 4.626954 5.928844 5.159873 6.019363 4.818053 1.096954 2.145994 3.974646 6.602173 6.520045 5.967447 4.530714 5.763316 5.722022 5.636817 7.108635 5.568393 5.415516 4.524783 0.000000 C7H13Cl2O4P 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 0 0 249.9522609999999 AuxInfo=1/0/N:11,10,12,9,13,8,14,1,2,7,5,6,4,3/E:(8,9)/CRV:5.3,7.3,10.1,14.4/rA:27ClClP4OOOO1CCCCCC3C3HHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s8;s8;s9;s5;s6;s1s2s13;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6540320 0.2310060 0.2214134 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= 7503 NPrTT= 35841 LenC2= 6523 LenP2D= 19949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 4.63D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1835.28775852729 -1834.51059380317 0.777164724125 -1835.33464548207 -0.824051678905 -1835.67797602854 -0.343330546465 -1835.72439493855 -0.046418910017 -1835.78604146423 -0.061646525676 -1835.79526307401 -0.009221609784 -1835.79659748714 -0.001334413123 -1835.79685962187 -0.000262134735 -1835.79688551853 -0.000025896664 -1835.79689662499 -0.000011106455 -1835.79698883505 -0.000092210063 -1835.79698781976 0.000001015289 -1835.79698930681 -0.000001487041 -1835.79698944007 -0.000000133267 -1835.79698957970 -0.000000139624 -1835.79698958674 -0.000000007044 -1835.79698958682 -0.000000000083 -1835.79698958692 -0.000000000101 -1835.79698958698 -0.000000000054 -1835.79698959 20 1.829450075427e+03 -6.957916666341e+03 1.984571319827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121573. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.88D-15 1.19D-09 XBig12= 2.08D+02 8.95D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.88D-15 1.19D-09 XBig12= 8.08D+01 2.34D+00. 81 vectors produced by pass 2 Test12= 9.88D-15 1.19D-09 XBig12= 4.39D-01 1.28D-01. 81 vectors produced by pass 3 Test12= 9.88D-15 1.19D-09 XBig12= 6.19D-04 3.70D-03. 53 vectors produced by pass 4 Test12= 9.88D-15 1.19D-09 XBig12= 1.89D-07 4.19D-05. 8 vectors produced by pass 5 Test12= 9.88D-15 1.19D-09 XBig12= 1.34D-11 3.78D-07. 3 vectors produced by pass 6 Test12= 9.88D-15 1.19D-09 XBig12= 1.80D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 388 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.681 5.888 112.233 3.094 -4.448 129.204 245.681 20.517 178.928 7.907 -16.299 249.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1218.100S 2017-11-24T16:58:05.000+01:00 -100.72945 -100.72826 -76.54078 -18.83040 -18.81802 -18.81399 -18.77357 -10.01325 -9.99082 -9.98195 -9.96614 -9.91022 -9.90042 -9.88766 -9.20813 -9.20691 -7.03465 -7.03330 -7.01980 -7.01947 -7.01858 -7.01838 -6.50971 -4.72627 -4.72581 -4.72549 -1.01272 -0.97101 -0.95056 -0.90687 -0.83862 -0.77283 -0.73972 -0.69409 -0.67219 -0.66128 -0.59677 -0.57202 -0.53969 -0.51965 -0.50062 -0.48686 -0.45184 -0.42912 -0.42055 -0.41315 -0.41167 -0.40324 -0.39581 -0.38490 -0.38427 -0.36583 -0.35184 -0.34322 -0.33371 -0.32452 -0.31743 -0.31537 -0.30603 -0.30346 -0.30038 -0.29150 -0.28829 -0.28002 -0.27166 -0.27040 -0.26161 -0.21602 -0.08881 -0.05684 -0.04391 -0.02344 -0.00060 0.00855 0.03906 0.06810 0.07411 0.08561 0.09644 0.10712 0.11183 0.12301 0.12773 0.13850 0.15002 0.16064 0.16381 0.16834 0.17706 0.18292 0.19050 0.19329 0.20100 0.20632 0.22546 0.22697 0.24292 0.25987 0.27107 0.27155 0.28225 0.29371 0.30308 0.31847 0.32289 0.33060 0.34238 0.34741 0.35358 0.37545 0.40422 0.41389 0.42270 0.42502 0.45090 0.46476 0.48908 0.49342 0.50598 0.52150 0.58393 0.58821 0.62387 0.64270 0.64976 0.66546 0.68812 0.69178 0.69917 0.71071 0.72787 0.74552 0.75203 0.76998 0.80014 0.82179 0.83618 0.85175 0.88215 0.90387 0.91452 0.95641 0.96402 0.98717 1.00337 1.01233 1.02556 1.04501 1.05127 1.08289 1.08440 1.10269 1.10487 1.12322 1.13203 1.14394 1.17694 1.21773 1.25906 1.34536 1.48758 1.51446 1.61008 1.76865 4.63240 4.65462 4.70231 5.84340 5.86018 5.86152 5.86480 5.88852 5.89522 6.22461 8.65484 8.81132 22.26744 22.44527 22.48734 22.58797 22.61705 22.62058 22.64741 41.41644 41.43346 41.47653 41.54346 166.58142 217.53428 217.71340 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 26 27 Cl Cl P O O O O C C C C C C C H H H H H H H H H H H H H 0.032058 0.032172 1.400678 -0.547142 -0.487483 -0.499925 -0.585743 0.055442 -0.347028 -0.682806 -0.681804 -0.479285 0.149219 -0.385098 0.215664 0.214192 0.197379 0.221526 0.255628 0.212236 0.239160 0.212640 0.217141 0.246792 0.251669 0.247105 0.295612 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Cl Cl P O O O O C C C C C C C 0.032058 0.032172 1.400678 -0.547142 -0.487483 -0.499925 -0.585743 0.271106 0.064542 0.006584 -0.012863 0.266281 0.444832 -0.385098 0.00000 8.71612377e-01 -6.42227116e-01 1.15194563e+00 1.63680768e+02 5.88798831e+00 1.12233441e+02 3.09417008e+00 -4.44757381e+00 1.29203667e+02 -14.4696 -3.4756 0.0028 0.0034 0.0035 6.6535 10.5705 21.5937 24.6899 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 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|A|A|A|A|A|A -10.0336 21.3888 24.4846 42.3810 61.3915 75.2728 90.6230 101.8565 120.6347 156.9255 159.1919 176.4214 209.8304 214.7527 221.0314 242.3195 269.7045 279.6721 322.8262 343.0476 355.7540 396.7557 413.2444 421.5721 444.4293 469.9147 576.5818 638.0823 669.2104 691.1930 783.7675 831.8548 839.2252 867.5840 879.2691 957.5946 960.9757 991.9188 1037.8897 1070.5547 1075.3054 1101.6598 1113.9999 1129.4959 1129.6777 1176.9991 1255.7190 1279.8529 1285.8813 1333.2953 1354.2702 1387.8747 1395.7331 1423.6841 1446.5024 1457.5183 1463.0846 1471.6441 1475.4887 1479.0559 1486.2782 1660.8623 2981.6432 2987.5795 2988.6635 2990.8532 3000.6703 3040.5143 3081.7890 3087.3219 3096.5319 3103.5996 3111.2467 3141.2624 3143.1524 3.5555 5.9336 9.1772 5.2127 3.5809 3.2322 2.6767 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