Gaussian 09 GINC-KIMIK2067 CBGUSER 000264729 EM64L-G09RevD.01 6-Mar-2018 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 276.5974095999998 0 1 AuxInfo=1/0/N:18,19,15,11,14,13,17,9,7,10,8,12,6,16,1,2,3,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29ClFFFOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s9;s7;s1s8;s8;s10;s11s14;s2s3s4s10;s12;s13;s17s18;s6;s9;s11;s13;s14;s15;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22080.inp" -scrdir="/scratch/" chk=000264729.chk nprocshared=4 mem=3GB #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 000264729 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 35 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R27 R28 R29 R30 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 18 18 19 12 16 16 16 6 26 7 8 20 9 11 12 13 10 21 14 16 15 22 17 18 23 15 24 25 19 27 19 28 29 1.7293 1.3439 1.3446 1.3455 1.4446 0.9799 1.5153 1.5157 1.1174 1.4002 1.4023 1.3987 1.4045 1.402 1.0966 1.4007 1.5037 1.3968 1.0916 1.3977 1.396 1.094 1.3985 1.091 1.0901 1.3971 1.0903 1.4001 1.0899 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 6 5 5 5 7 7 8 6 6 9 6 6 12 7 7 10 9 9 14 7 7 15 1 1 8 8 8 18 10 10 15 11 11 14 2 2 2 3 3 4 12 12 19 13 13 19 17 17 18 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 26 7 8 20 8 20 20 9 11 11 12 13 13 10 21 21 14 16 16 15 22 22 8 17 17 18 23 23 15 24 24 14 25 25 3 4 10 4 10 10 19 27 27 19 28 28 18 29 29 110.0182 105.7832 109.4122 106.8361 111.0891 110.7772 112.6152 120.4365 119.4775 120.0859 122.6506 119.2494 118.0991 119.6516 119.1451 121.2009 120.4203 118.4124 121.1673 119.8628 120.2755 119.8614 120.1127 117.8353 122.052 120.6478 118.7859 120.5663 119.5198 121.1644 119.3158 120.4593 119.8433 119.6973 103.4086 103.3078 116.4148 103.7214 114.2613 114.1677 118.922 120.4209 120.6571 120.1849 119.8729 119.9418 120.093 119.8277 120.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 26 26 26 5 5 8 8 20 20 5 5 7 7 20 20 6 6 11 11 6 6 9 9 6 6 13 13 6 6 12 12 7 7 21 21 9 9 16 16 9 9 9 14 14 14 7 7 22 22 1 1 8 8 8 8 23 23 10 10 24 24 12 12 27 27 13 13 28 28 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 19 19 19 19 7 8 20 9 11 9 11 9 11 12 13 12 13 12 13 10 21 10 21 15 22 15 22 1 17 1 17 18 23 18 23 14 16 14 16 15 24 15 24 2 3 4 2 3 4 14 25 14 25 19 27 19 27 19 28 19 28 11 25 11 25 18 29 18 29 17 29 17 29 -179.4441 -59.7044 62.4778 13.9778 -165.989 -104.6543 75.3789 129.3921 -50.5747 142.472 -37.8758 -101.1049 78.5473 23.8212 -156.5266 179.8539 -0.7061 -0.1795 179.2605 -179.8721 -0.0816 0.161 179.9515 0.093 -179.9848 -179.5631 0.3591 179.9264 -0.0961 -0.4055 179.572 0.1078 -179.9194 -179.3204 0.6524 -0.0171 179.9372 -179.9892 -0.0348 178.0276 -61.4492 57.7223 -1.9998 118.5234 -122.3051 -0.0698 179.9395 -179.8612 0.1481 179.8054 -0.1202 -0.1185 179.9559 0.2177 179.9738 -179.7594 -0.0032 -0.002 179.9887 -179.9572 0.0335 -0.0821 -179.9592 179.8433 -0.0338 0.0322 179.909 -179.7238 0.153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 174 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8370 LenP2D= 27265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.84D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00428 0.00644 0.01048 0.01439 0.01449 0.01548 0.02019 0.02053 0.02076 0.02084 0.02092 0.02096 0.02103 0.02109 0.02113 0.02115 0.02120 0.02122 0.02123 0.02126 0.02201 0.06205 0.06431 0.08330 0.10276 0.10758 0.15867 0.15955 0.15995 0.16000 0.16001 0.16002 0.16014 0.16059 0.16609 0.18874 0.19610 0.21474 0.22008 0.22042 0.22757 0.23501 0.24006 0.24728 0.24969 0.24996 0.25037 0.25351 0.25635 0.26833 0.30289 0.31300 0.31813 0.32606 0.34134 0.34360 0.34630 0.34738 0.34801 0.34811 0.34814 0.35019 0.37162 0.40118 0.41538 0.41789 0.41828 0.42365 0.43841 0.45349 0.45479 0.45759 0.45922 0.46028 0.46108 0.48829 0.49959 0.51727 0.55727 0.56120 RFO step: Lambda=-1.53518056D-07. 1 2 3 0.00202016 0.00000169 0.00000000 0.00000137 0.00000084 0.00000084 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 R27 R28 R29 R30 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 A46 A47 A48 A49 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 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.47701 2.67201 2.69174 2.68890 2.78034 1.87059 2.89314 2.89727 2.09679 2.66422 2.68046 2.66893 2.68547 2.67528 2.06530 2.66745 2.83740 2.66489 2.07106 2.66279 2.66269 2.06990 2.66888 2.06684 2.06873 2.66827 2.06678 2.67443 2.06910 2.06927 1.90069 1.86753 1.92990 1.91777 1.96192 1.89265 1.89362 2.10880 2.08923 2.08504 2.16052 2.07854 2.04408 2.08916 2.07691 2.11712 2.11274 2.06687 2.10349 2.10217 2.09209 2.08892 2.09767 2.04298 2.14253 2.11815 2.05740 2.10763 2.07690 2.09848 2.10780 2.10033 2.09321 2.08964 1.85107 1.85533 1.97622 1.83527 1.96885 1.96610 2.07453 2.09729 2.11136 2.09359 2.09359 2.09600 2.09348 2.08544 2.10426 3.11682 -1.02443 1.06543 -0.02850 3.12913 -2.15037 1.00726 2.03930 -1.08625 2.33720 -0.79328 -1.86008 1.29262 0.23287 -2.89761 -3.13301 0.01014 -0.00742 3.13573 3.12738 -0.01875 0.00161 3.13867 0.02019 -3.12668 -3.13231 0.00400 3.13005 -0.00821 -0.00117 -3.13943 0.00866 3.13645 -3.13452 -0.00673 -0.00390 3.14072 -3.13140 0.01322 3.03981 -1.14084 0.93372 -0.11552 1.98702 -2.22160 0.00315 -3.14106 -3.13392 0.00506 3.13288 -0.00851 -0.00360 3.13820 -0.00196 3.13863 3.13620 -0.00640 -0.00200 -3.14099 3.13654 -0.00245 0.00028 -3.14116 -3.14152 0.00022 0.00241 -3.13933 -3.13817 0.00327 0.00003 0.00014 0.00009 -0.00007 -0.00004 -0.00002 0.00003 0.00001 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00009 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 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 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00039 0.00022 0.00012 0.00007 0.00006 0.00000 0.00007 -0.00002 0.00011 -0.00008 0.00007 -0.00010 -0.00005 -0.00001 0.00006 -0.00012 0.00005 0.00002 0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00010 0.00015 0.00000 0.00006 -0.00010 0.00006 -0.00016 -0.00007 0.00011 -0.00004 -0.00023 0.00013 0.00010 -0.00003 0.00005 -0.00003 0.00007 -0.00004 -0.00003 0.00005 -0.00004 -0.00001 0.00010 0.00009 -0.00019 0.00004 -0.00005 0.00001 -0.00007 0.00000 0.00007 0.00002 -0.00002 0.00001 -0.00010 -0.00009 -0.00004 -0.00003 0.00015 0.00009 0.00012 -0.00008 -0.00004 -0.00007 0.00000 0.00007 0.00000 -0.00007 0.00007 -0.00024 -0.00027 -0.00043 0.00256 0.00203 0.00253 0.00200 0.00275 0.00222 0.00098 0.00061 0.00110 0.00074 0.00101 0.00064 -0.00033 -0.00067 0.00020 -0.00014 0.00037 0.00025 -0.00015 -0.00027 -0.00026 -0.00049 0.00010 -0.00014 0.00032 0.00034 -0.00002 0.00000 -0.00012 -0.00005 0.00022 0.00030 -0.00001 0.00008 -0.00009 0.00000 0.00006 0.00001 0.00014 0.00014 0.00008 0.00022 0.00001 0.00001 0.00013 0.00013 -0.00007 -0.00007 0.00016 0.00015 0.00014 0.00007 0.00013 0.00005 0.00007 0.00007 -0.00002 -0.00002 -0.00002 0.00004 -0.00002 0.00005 -0.00012 -0.00019 -0.00005 -0.00011 0.00016 0.00018 0.00012 -0.00020 -0.00010 -0.00006 0.00003 0.00002 0.00000 0.00002 -0.00006 -0.00003 0.00000 -0.00001 -0.00002 0.00005 -0.00021 -0.00001 -0.00003 -0.00007 0.00001 0.00001 -0.00008 -0.00001 -0.00001 0.00003 -0.00003 -0.00005 0.00000 -0.00001 0.00004 -0.00002 -0.00009 -0.00004 -0.00006 0.00006 0.00015 0.00002 0.00000 -0.00003 0.00011 -0.00003 -0.00009 0.00006 -0.00004 -0.00002 -0.00009 0.00010 -0.00001 0.00000 0.00009 -0.00009 -0.00009 -0.00007 0.00017 -0.00004 0.00005 -0.00001 0.00003 -0.00009 0.00006 0.00002 -0.00009 0.00007 -0.00020 0.00001 -0.00005 0.00005 0.00004 0.00013 -0.00011 0.00010 0.00001 0.00007 -0.00004 -0.00003 0.00000 0.00002 -0.00001 -0.00110 -0.00124 -0.00115 -0.00076 -0.00040 -0.00059 -0.00024 -0.00078 -0.00043 0.00004 0.00023 -0.00009 0.00010 0.00006 0.00025 -0.00014 0.00004 -0.00050 -0.00031 0.00007 0.00032 0.00042 0.00067 -0.00016 0.00012 -0.00035 -0.00007 -0.00011 0.00006 0.00006 0.00023 0.00022 -0.00011 0.00004 -0.00030 0.00013 -0.00023 0.00047 0.00011 -0.00244 -0.00270 -0.00251 -0.00277 -0.00303 -0.00284 -0.00006 0.00010 -0.00031 -0.00015 0.00027 0.00016 -0.00001 -0.00011 0.00001 0.00001 -0.00016 -0.00017 -0.00022 -0.00037 0.00015 -0.00001 0.00008 -0.00006 0.00019 0.00004 -0.00009 0.00006 -0.00008 0.00007 -0.00015 0.00057 0.00034 -0.00008 -0.00003 0.00001 0.00003 0.00010 -0.00002 0.00013 -0.00014 0.00004 -0.00010 -0.00007 -0.00003 0.00012 -0.00034 0.00004 -0.00001 -0.00005 0.00004 0.00001 -0.00012 -0.00003 0.00000 0.00002 -0.00001 -0.00008 -0.00001 -0.00001 -0.00005 0.00013 -0.00010 0.00002 -0.00016 0.00013 -0.00001 -0.00004 0.00011 -0.00006 -0.00012 0.00010 0.00002 0.00004 0.00001 -0.00005 -0.00002 0.00006 -0.00004 0.00004 0.00005 -0.00009 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00009 0.00013 0.00004 -0.00012 0.00008 -0.00030 -0.00008 -0.00009 0.00003 0.00019 0.00022 0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00006 -0.00134 -0.00151 -0.00158 0.00181 0.00163 0.00194 0.00176 0.00197 0.00180 0.00102 0.00085 0.00102 0.00084 0.00106 0.00089 -0.00047 -0.00063 -0.00029 -0.00045 0.00044 0.00057 0.00027 0.00040 -0.00042 -0.00038 -0.00025 -0.00020 0.00021 0.00040 0.00004 0.00023 0.00010 -0.00016 0.00026 0.00000 0.00012 -0.00015 0.00038 0.00011 -0.00238 -0.00269 -0.00237 -0.00263 -0.00295 -0.00262 -0.00005 0.00011 -0.00018 -0.00003 0.00020 0.00009 0.00015 0.00004 0.00016 0.00008 -0.00003 -0.00012 -0.00015 -0.00030 0.00013 -0.00003 0.00006 -0.00002 0.00017 0.00009 -0.00021 -0.00013 -0.00013 -0.00005 3.47687 2.67259 2.69208 2.68881 2.78030 1.87060 2.89317 2.89737 2.09677 2.66434 2.68032 2.66896 2.68537 2.67522 2.06526 2.66756 2.83706 2.66493 2.07105 2.66274 2.66273 2.06990 2.66876 2.06682 2.06872 2.66829 2.06677 2.67435 2.06909 2.06926 1.90064 1.86766 1.92980 1.91779 1.96176 1.89278 1.89360 2.10876 2.08934 2.08498 2.16040 2.07864 2.04410 2.08920 2.07692 2.11707 2.11272 2.06693 2.10345 2.10221 2.09214 2.08882 2.09767 2.04300 2.14250 2.11815 2.05740 2.10763 2.07686 2.09839 2.10793 2.10038 2.09309 2.08971 1.85077 1.85525 1.97613 1.83529 1.96904 1.96632 2.07454 2.09731 2.11133 2.09359 2.09355 2.09604 2.09347 2.08539 2.10432 3.11548 -1.02594 1.06385 -0.02669 3.13076 -2.14844 1.00902 2.04127 -1.08446 2.33822 -0.79244 -1.85906 1.29346 0.23394 -2.89672 -3.13347 0.00951 -0.00771 3.13528 3.12782 -0.01817 0.00188 3.13907 0.01976 -3.12706 -3.13256 0.00380 3.13025 -0.00781 -0.00113 -3.13920 0.00876 3.13629 -3.13426 -0.00673 -0.00378 3.14057 -3.13102 0.01333 3.03743 -1.14354 0.93135 -0.11815 1.98407 -2.22423 0.00310 -3.14095 -3.13410 0.00504 3.13307 -0.00842 -0.00344 3.13825 -0.00180 3.13871 3.13617 -0.00651 -0.00215 -3.14129 3.13667 -0.00247 0.00034 -3.14119 -3.14135 0.00031 0.00221 -3.13946 -3.13830 0.00322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000022 0.008066 0.002021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.295658e-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 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 17 17 18 18 19 12 16 16 16 6 26 7 8 20 9 11 12 13 10 21 14 16 15 22 17 18 23 15 24 25 19 27 19 28 29 1.84 1.414 1.4244 1.4229 1.4713 0.9899 1.531 1.5332 1.1096 1.4098 1.4184 1.4123 1.4211 1.4157 1.0929 1.4116 1.5015 1.4102 1.096 1.4091 1.409 1.0953 1.4123 1.0937 1.0947 1.412 1.0937 1.4152 1.0949 1.095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A46 A47 A48 A49 6 5 5 5 7 7 8 6 6 9 6 6 12 7 7 10 9 9 14 7 7 15 1 1 8 8 8 18 10 10 15 11 11 14 2 2 2 3 3 4 12 12 19 13 13 19 17 17 18 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 26 7 8 20 8 20 20 9 11 11 12 13 13 10 21 21 14 16 16 15 22 22 8 17 17 18 23 23 15 24 24 14 25 25 3 4 10 4 10 10 19 27 27 19 28 28 18 29 29 108.9015 107.0018 110.5752 109.8799 112.4095 108.4409 108.4963 120.8253 119.7042 119.4642 123.7886 119.0914 117.1172 119.7001 118.9981 121.3018 121.0509 118.423 120.5213 120.4453 119.868 119.6862 120.1874 117.054 122.7579 121.3609 117.8806 120.7582 118.9974 120.2343 120.7681 120.3403 119.932 119.7275 106.0585 106.3025 113.2292 105.1531 112.8068 112.6493 118.862 120.166 120.972 119.9541 119.9537 120.0921 119.9474 119.4871 120.5655 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 26 26 26 5 5 8 8 20 20 5 5 7 7 20 20 6 6 11 11 6 6 9 9 6 6 13 13 6 6 12 12 7 7 21 21 9 9 16 16 9 9 9 14 14 14 7 7 22 22 1 1 8 8 8 8 23 23 10 10 24 24 12 12 27 27 13 13 28 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 15 15 15 15 19 19 19 19 19 19 19 7 8 20 9 11 9 11 9 11 12 13 12 13 12 13 10 21 10 21 15 22 15 22 1 17 1 17 18 23 18 23 14 16 14 16 15 24 15 24 2 3 4 2 3 4 14 25 14 25 19 27 19 27 19 28 19 28 11 25 11 25 18 29 18 29 17 29 17 178.5809 -58.6955 61.0447 -1.633 179.286 -123.2073 57.7117 116.8433 -62.2377 133.9116 -45.4518 -106.5747 74.0619 13.3425 -166.0208 -179.508 0.5809 -0.4249 179.6641 179.1858 -1.074 0.0922 179.8324 1.1566 -179.1457 -179.4684 0.2293 179.3384 -0.4704 -0.0672 -179.876 0.4963 179.7053 -179.5948 -0.3857 -0.2237 179.95 -179.4162 0.7575 174.168 -65.3656 53.4981 -6.6186 113.8478 -127.2885 0.1804 -179.9692 -179.5603 0.2901 179.5006 -0.4875 -0.206 179.8059 -0.1122 179.8302 179.6911 -0.3665 -0.1148 -179.9654 179.7106 -0.1401 0.0159 -179.9755 -179.9961 0.0125 0.1384 -179.8703 -179.804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 276.5974095999998 AuxInfo=1/0/N:18,19,15,11,14,13,17,9,7,10,8,12,6,16,1,2,3,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29ClFFFOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s9;s7;s1s8;s8;s10;s11s14;s2s3s4s10;s12;s13;s17s18;s6;s9;s11;s13;s14;s15;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.578637 0.000000 8.162015 2.109989 0.000000 8.015493 2.109239 2.115772 0.000000 4.351797 6.202656 4.959797 5.048446 0.000000 3.091869 6.200329 5.367873 5.331100 1.444564 0.000000 3.865271 4.843677 4.315423 4.293063 2.360834 1.515262 0.000000 2.715480 6.969121 6.393686 5.886473 2.416524 1.515711 2.499238 0.000000 5.239062 3.688042 2.999145 2.969580 2.642747 2.531039 1.400194 3.463214 0.000000 6.192291 2.421858 2.393892 2.393382 4.036846 3.816100 2.422513 4.653728 1.402015 0.000000 3.656784 5.059371 4.997341 4.995433 3.669642 2.520625 1.402273 3.191367 2.428058 2.796770 0.000000 1.729276 8.031545 7.622909 7.112529 3.654206 2.557618 3.457524 1.398722 4.633280 5.695120 3.666902 0.000000 4.006391 6.927164 6.392582 5.505257 2.813480 2.519956 3.218588 1.404465 3.711380 4.850235 4.088292 2.404050 0.000000 6.069105 2.826854 3.475228 3.498835 4.921229 4.319196 2.803989 5.062815 2.432378 1.400737 2.426374 5.828567 5.468689 0.000000 4.928850 4.224871 4.654511 4.671172 4.767158 3.806345 2.422412 4.452976 2.799702 2.418294 1.396824 4.941100 5.140705 1.398465 0.000000 7.622166 1.343912 1.344578 1.345492 4.902341 5.026257 3.787634 5.838867 2.496633 1.503742 4.300242 6.994715 5.780873 2.530520 3.807064 0.000000 2.683499 8.938387 8.676515 7.896893 4.788385 3.847965 4.662280 2.446431 5.720423 6.713700 4.811354 1.397712 2.802508 6.821506 5.958440 7.945153 0.000000 4.504064 7.947150 7.603201 6.467882 4.166306 3.811613 4.477103 2.433141 4.988256 6.000666 5.134343 2.775084 1.395985 6.507888 6.119711 6.885289 2.423571 0.000000 3.984052 8.894380 8.661056 7.606186 4.986455 4.331330 5.073198 2.815896 5.861569 6.839867 5.439373 2.407102 2.423748 7.118340 6.480521 7.890400 1.397073 1.400115 0.000000 2.637599 6.893652 5.994372 6.240501 2.066508 1.117424 2.178514 2.201953 3.319526 4.501849 2.780393 2.741996 3.436559 4.826535 4.118804 5.769955 4.124606 4.609847 4.884508 0.000000 5.726354 4.042572 2.894475 2.848979 2.237070 2.724310 2.158391 3.621179 1.096594 2.181989 3.415906 4.946667 3.611908 3.432715 3.896149 2.713030 5.983109 4.918776 5.963910 3.581859 0.000000 2.808794 6.126143 6.061353 6.058515 4.080111 2.724360 2.168248 3.158598 3.418654 3.888327 1.091569 3.209471 4.280960 3.413213 2.158929 5.391806 4.342216 5.183092 5.209502 2.667232 4.316598 0.000000 4.870806 6.301276 5.622813 4.691391 2.507367 2.696482 3.181685 2.156147 3.253196 4.393527 4.288470 3.393511 1.093961 5.252629 5.201647 5.100337 3.896441 2.167659 3.418740 3.740401 2.895355 4.723204 0.000000 7.035482 2.511811 3.727694 3.768421 5.980619 5.410016 3.894878 6.116361 3.427434 2.175773 3.408642 6.835843 6.463891 1.090991 2.154069 2.766199 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4.784587 4.316435 0.000000 4.841047 9.755745 9.616005 8.430469 6.039943 5.421373 6.126958 3.905988 6.874997 7.794876 6.431229 3.397696 3.411198 8.038607 7.405485 8.797949 2.157573 2.162993 1.090094 5.956523 6.964649 6.168560 4.319557 8.908489 7.876018 5.907230 2.495211 2.490476 0.000000 0.6627932 0.1770477 0.1616933 -10.14191 -9.97918 -9.97459 -9.93910 -9.93742 -9.93124 -9.92806 -9.92513 -9.92479 -9.92287 -9.92113 -9.92109 -9.92067 -9.92002 -9.20614 -7.03118 -7.01819 -7.01753 -1.23288 -1.12580 -1.12282 -0.96232 -0.84870 -0.81107 -0.78648 -0.74286 -0.71875 -0.70122 -0.68321 -0.64052 -0.63224 -0.58105 -0.57200 -0.56368 -0.55068 -0.52501 -0.52243 -0.50970 -0.48957 -0.47469 -0.46049 -0.44598 -0.42798 -0.41755 -0.41483 -0.40743 -0.40133 -0.39632 -0.39620 -0.39185 -0.37188 -0.36115 -0.36056 -0.35043 -0.34616 -0.33699 -0.33338 -0.33253 -0.33029 -0.32045 -0.31164 -0.29669 -0.28991 -0.26367 -0.24866 -0.23864 -0.23579 -0.23108 -0.06824 -0.06490 -0.05427 -0.04493 0.00650 0.03463 0.06239 0.07338 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AuxInfo=1/0/N:18,19,15,11,14,13,17,9,7,10,8,12,6,16,1,2,3,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29ClFFFOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s9;s7;s1s8;s8;s10;s11s14;s2s3s4s10;s12;s13;s17s18;s6;s9;s11;s13;s14;s15;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.837500 0.000000 8.243989 2.267708 0.000000 8.336648 2.270130 2.261237 0.000000 4.412592 6.309239 5.130706 4.947919 0.000000 3.205925 6.262972 5.437004 5.327323 1.471292 0.000000 4.072113 4.876433 4.365262 4.295644 2.413690 1.530985 0.000000 2.827273 7.193522 6.686845 6.176636 2.469981 1.533170 2.546407 0.000000 5.442382 3.731826 3.057847 2.957305 2.691056 2.558055 1.409843 3.661698 0.000000 6.436204 2.434846 2.437510 2.434045 4.105417 3.854803 2.443286 4.833254 1.415699 0.000000 3.930763 5.053576 5.025097 5.028125 3.749865 2.551087 1.418440 3.099077 2.442730 2.808986 0.000000 1.839956 8.317539 7.884708 7.495518 3.682236 2.598794 3.570994 1.412335 4.860925 5.935643 3.687398 0.000000 4.130914 7.232521 6.914554 5.941206 2.924651 2.547304 3.234747 1.421090 3.989092 5.077195 3.871208 2.417408 0.000000 6.359721 2.781080 3.488458 3.576331 5.016763 4.373181 2.842358 5.157460 2.461333 1.411552 2.448546 6.018211 5.514775 0.000000 5.225664 4.192443 4.671739 4.740335 4.864141 3.852423 2.455155 4.427108 2.826508 2.433090 1.410200 5.025876 4.990137 1.412310 0.000000 7.850429 1.413968 1.424408 1.422902 4.959397 5.063325 3.805294 6.086623 2.506429 1.501487 4.310239 7.289316 6.155853 2.529759 3.816621 0.000000 2.780184 9.325455 9.073361 8.445521 4.836450 3.900338 4.783604 2.476667 6.017582 7.024629 4.779846 1.409090 2.823664 7.033321 6.005268 8.358512 0.000000 4.637938 8.353743 8.228422 7.077894 4.273270 3.856850 4.526359 2.467600 5.321702 6.299716 4.916107 2.798668 1.409036 6.595034 5.967168 7.372060 2.447810 0.000000 4.103312 9.336710 9.220769 8.256246 5.069444 4.387776 5.169348 2.855281 6.205210 7.177291 5.302950 2.428998 2.445338 7.284471 6.420224 8.389671 1.411988 1.415248 0.000000 2.607679 6.852169 5.877449 6.129134 2.122762 1.109573 2.156334 2.158964 3.241530 4.446426 2.845900 2.685821 3.438272 4.829886 4.167961 5.683105 4.087479 4.615881 4.874570 0.000000 5.886785 4.110713 2.978497 2.793140 2.262128 2.747727 2.162413 3.900775 1.092907 2.192341 3.428645 5.212267 4.081719 3.456244 3.919348 2.725762 6.358207 5.451189 6.452507 3.470528 0.000000 3.103021 6.119911 6.089904 6.091818 4.158433 2.749256 2.182071 2.921027 3.436067 3.904919 1.095956 3.074254 3.880417 3.438419 2.172698 5.406190 4.097695 4.731039 4.823310 2.804740 4.332589 0.000000 4.988669 6.563051 6.211330 5.055181 2.646151 2.704400 3.139472 2.162193 3.499230 4.565348 4.018994 3.404870 1.095342 5.218495 4.978710 5.449256 3.918912 2.182606 3.443557 3.755779 3.412168 4.313251 0.000000 7.348037 2.412070 3.710694 3.852737 6.073583 5.466900 3.936049 6.217062 3.450453 2.177955 3.443349 7.041767 6.510098 1.093726 2.184322 2.747060 8.002557 7.526285 8.217235 5.902181 4.359576 4.345886 6.179927 0.000000 5.536218 4.829245 5.565478 5.666470 5.855569 4.724456 3.445618 5.124103 3.921222 3.426653 2.174324 5.489799 5.713905 2.174023 1.094723 4.700439 6.344046 6.533726 6.820450 4.928303 5.014040 2.499215 5.824176 2.514693 0.000000 4.359340 7.284918 6.023083 5.844195 0.989875 2.021912 3.282954 2.640627 3.679878 5.094640 4.526091 3.647786 3.089850 5.978518 5.733532 5.922265 4.706775 4.276783 4.960641 2.392772 3.204272 4.762609 2.976499 7.044615 6.679878 0.000000 2.880193 10.224689 9.990487 9.459416 5.773026 4.772922 5.645744 3.459051 6.946084 7.914590 5.483735 2.174980 3.917243 7.811116 6.675205 9.295563 1.093693 3.445660 2.186163 4.770482 7.335379 4.652686 5.012412 8.751556 6.881911 5.588413 0.000000 5.732812 8.612427 8.604336 7.203175 4.932518 4.720774 5.265931 3.455363 5.861397 6.753743 5.702545 3.893574 2.173674 7.108042 6.622276 7.680443 3.440426 1.094921 2.180751 5.572838 5.908680 5.627551 2.515924 7.973541 7.197158 4.947858 4.353737 0.000000 4.951351 10.253947 10.239709 9.168741 6.127992 5.482761 6.230458 3.950277 7.244295 8.165100 6.288902 3.421541 3.441002 8.219717 7.338000 9.356673 2.171375 2.185887 1.095011 5.949640 7.491509 5.764525 4.355181 9.107829 7.656300 5.975142 2.513866 2.521075 0.000000 0.6778056 0.1615049 0.1523938 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 49256 LenC2= 8265 LenP2D= 26897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.28D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1372.80079752588 -1372.85606280331 -0.055265277435 -1373.10211262046 -0.246049817150 -1373.11336739590 -0.011254775440 -1373.12763276341 -0.014265367513 -1373.12847548204 -0.000842718629 -1373.12852062074 -0.000045138698 -1373.12853095852 -0.000010337782 -1373.12861700607 -0.000086047547 -1373.12861708433 -0.000000078257 -1373.12861726757 -0.000000183244 -1373.12861748159 -0.000000214022 -1373.12861750642 -0.000000024826 -1373.12861750716 -0.000000000739 -1373.12861750721 -0.000000000055 -1373.12861750722 -0.000000000009 -1373.12861751 16 1.368826167614e+03 -6.287771875144e+03 2.019710509938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.94922836e+00 -3.05827184e-01 -4.82692233e-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 28 29 17 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.004566144 -0.048241289 -0.000407595 -0.047501863 -0.019924891 -0.050664096 -0.011283035 -0.022974716 0.070284816 0.032116902 0.067373809 -0.005125837 -0.010164630 0.009663466 0.014291064 -0.001053418 -0.005965916 0.008752737 0.004088045 -0.003511689 0.003797951 -0.000577442 -0.005137867 0.000950168 0.000281753 0.007928372 0.008102870 -0.005877739 0.002521236 -0.001580684 0.004460068 -0.004664549 -0.003188152 0.000906528 0.028096595 -0.001585908 -0.006617367 0.006011441 0.004225009 -0.010302842 -0.000186924 -0.005471478 -0.000169577 -0.006180323 -0.007591148 0.025683178 -0.022630913 -0.012406355 0.006444573 -0.001080286 -0.004457871 -0.001327107 0.010889956 0.000121015 0.007385278 0.005687884 -0.005618072 0.000434973 0.002936346 -0.010704530 -0.000079628 -0.002344743 -0.001271900 0.001916562 -0.001470510 -0.000160833 -0.000412457 -0.000305398 0.000538430 -0.003181664 0.001529640 0.000127402 -0.000567624 -0.002049143 -0.002451508 0.006760706 0.001099521 0.004498448 0.001701559 -0.001886552 -0.000984720 -0.000211179 0.003488967 -0.000122410 0.002581302 0.001328475 -0.001896813 0.070284816 0.016109597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1373.15455400616 -1373.15468426233 -0.000130256169 -1373.15468174530 0.000002517025 -1373.15468557214 -0.000003826838 -1373.15476290843 -0.000077336286 -1373.15476287769 0.000000030739 -1373.15476306481 -0.000000187123 -1373.15476325991 -0.000000195094 -1373.15476327520 -0.000000015298 -1373.15476327550 -0.000000000293 -1373.15476327557 -0.000000000075 -1373.15476327558 -0.000000000007 -1373.15476328 12 1.367545301158e+03 -6.218713425213e+03 1.986045083964e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 V V V V V V V V V V V V V V V V V V V V V V V -100.721417 -24.301622 -24.294676 -24.293069 -18.783828 -10.146480 -9.986016 -9.984257 -9.946609 -9.945186 -9.937837 -9.936708 -9.934161 -9.930765 -9.930439 -9.929611 -9.927045 -9.926591 -9.925710 -9.200379 -7.025887 -7.012562 -7.012217 -1.180677 -1.107182 -1.099393 -0.954325 -0.828235 -0.807495 -0.776332 -0.742395 -0.717956 -0.701346 -0.686253 -0.641341 -0.632789 -0.577117 -0.568279 -0.562159 -0.547309 -0.509626 -0.507195 -0.503544 -0.484479 -0.472247 -0.456564 -0.444933 -0.426269 -0.415717 -0.412882 -0.405678 -0.399327 -0.397787 -0.383601 -0.380976 -0.365163 -0.359531 -0.356636 -0.351553 -0.347492 -0.337281 -0.336273 -0.332755 -0.331175 -0.322695 -0.306662 -0.302047 -0.288736 -0.265756 -0.248690 -0.241800 -0.238413 -0.236677 -0.075583 -0.070679 -0.063485 -0.052764 -0.035598 0.028582 0.038161 0.043043 0.048847 0.067221 0.091043 0.099876 0.100836 0.111059 0.117326 0.120184 0.126512 0.133293 0.138489 0.145903 0.157503 0.171213 0.184624 0.190624 0.200555 0.207171 0.216059 0.221814 0.235721 0.242552 0.244091 0.254329 0.263228 0.279461 0.285782 0.286675 0.303655 0.314310 0.316381 0.321444 0.328763 0.337369 0.342914 0.345401 0.347718 0.357971 0.360530 0.372481 0.377871 0.384495 0.388626 0.391930 0.393850 0.403702 0.407048 0.411682 0.416946 0.434726 0.446280 0.454146 0.460399 0.484627 0.493410 0.504954 0.520936 0.523607 0.541695 0.562610 0.583802 0.592393 0.606417 0.610506 0.616463 0.643513 0.665655 0.673261 0.684415 0.694557 0.706572 0.727853 0.740933 0.751903 0.766549 0.772881 0.783811 0.811546 0.818583 0.854360 0.884684 0.889601 0.897764 0.909157 0.929342 0.934108 0.943711 0.958972 0.965294 0.996734 1.010691 1.025487 1.038595 1.051853 1.060480 1.077143 1.094031 1.108595 1.124256 1.145648 1.158392 1.189676 1.212099 1.251398 1.258502 1.307880 1.318879 1.397179 1.454321 1.470874 1.729207 1.774715 1.865680 2.197820 5.873293 5.896258 5.918362 8.828800 22.221868 22.322130 22.414813 22.510219 22.541341 22.548250 22.557225 22.618528 22.638163 22.648575 22.663550 22.700830 22.753430 22.773415 41.506451 52.904568 52.941223 53.069213 217.734739 137.016860 37.166653 37.167012 37.167098 29.118019 15.964809 15.955522 15.958522 15.954078 15.953266 15.954540 15.954663 15.956045 15.954373 15.954591 15.955730 15.954356 15.955457 15.953225 21.398228 20.479608 20.497372 20.497340 3.299571 3.870706 3.884389 2.504614 1.897317 1.564995 2.291535 1.710022 1.745064 1.638182 1.983635 1.997825 1.971945 1.604517 1.764005 1.717530 1.761124 2.148505 2.709651 1.858765 1.471888 1.415872 1.434158 1.435938 1.556566 1.550674 1.550480 1.303599 1.567735 1.335044 3.084863 3.061680 1.404722 2.397586 2.059481 3.187512 1.740974 1.741313 3.457520 1.722509 2.004039 1.646039 1.757323 2.050161 2.366446 1.531125 1.284250 1.370857 1.599535 1.871498 1.653772 1.499313 1.491614 1.539134 2.643242 1.792552 2.977184 2.314402 4.016897 1.779247 1.548805 1.458872 1.543655 2.313682 1.181076 1.358932 1.374193 1.353156 1.389336 1.422696 1.487364 1.457452 1.516933 1.736314 1.497223 1.032097 1.673569 1.399410 1.453862 1.265198 1.255460 1.442526 1.439264 1.512010 1.750661 1.586590 1.752801 1.578586 1.455688 1.854932 1.798117 1.952950 1.783225 1.579272 1.650488 1.833263 1.710613 1.709361 1.894388 1.693636 1.821421 1.928393 2.109450 1.999402 1.874520 1.985128 2.048228 1.807126 1.995964 1.857549 1.988963 1.945711 2.007032 2.461432 1.978416 2.350215 1.980683 2.337531 2.134218 3.152005 2.413382 2.740597 2.852055 2.177102 2.712573 2.573687 3.043887 2.469745 2.446156 2.757918 2.518148 2.890733 2.756030 2.815734 3.135016 2.928229 3.096127 2.811982 2.851415 3.215273 3.072577 2.984041 2.933237 2.912910 2.957349 3.209549 3.180472 3.130864 2.968560 3.144380 3.066297 3.107769 3.077464 3.094336 3.371196 2.798267 3.243206 3.120161 2.769149 3.113903 2.904349 3.121416 2.880921 2.923288 3.104195 2.890461 3.041153 2.948237 4.889202 6.278692 6.353916 6.459607 16.515962 16.579131 16.510827 34.878489 57.408355 57.403436 57.396391 57.408790 57.409882 57.404950 57.406512 57.400802 57.388658 57.396508 57.396267 57.399540 57.382318 57.385566 105.847795 135.443131 135.437387 135.432057 561.968205 1.367545301158D+03 PT2568.600S Tue Mar 6 00:46:25 2018 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 28 29 Cl F F F O C C C C C C C C C C C C C C H H H H H H H H H H -0.014727 -0.142329 -0.140532 -0.143729 -0.470335 -0.375127 0.489889 0.553230 -0.474608 0.269813 -0.405943 -0.423585 -0.344175 -0.401543 -0.206247 0.231850 -0.229977 -0.235148 -0.223935 0.256033 0.306323 0.253433 0.273435 0.265425 0.238201 0.358208 0.257431 0.238542 0.240128 0.00000 -10.14648 -9.98602 -9.98426 -9.94661 -9.94519 -9.93784 -9.93671 -9.93416 -9.93076 -9.93044 -9.92961 -9.92705 -9.92659 -9.92571 -9.20038 -7.02589 -7.01256 -7.01222 -1.18068 -1.10718 -1.09939 -0.95432 -0.82823 -0.80749 -0.77633 -0.74240 -0.71796 -0.70135 -0.68625 -0.64134 -0.63279 -0.57712 -0.56828 -0.56216 -0.54731 -0.50963 -0.50719 -0.50354 -0.48448 -0.47225 -0.45656 -0.44493 -0.42627 -0.41572 -0.41288 -0.40568 -0.39933 -0.39779 -0.38360 -0.38098 -0.36516 -0.35953 -0.35664 -0.35155 -0.34749 -0.33728 -0.33627 -0.33276 -0.33118 -0.32270 -0.30666 -0.30205 -0.28874 -0.26576 -0.24869 -0.24180 -0.23841 -0.23668 -0.07558 -0.07068 -0.06348 -0.05276 -0.03560 0.02858 0.03816 0.04304 0.04885 0.06722 0.09104 0.09988 0.10084 0.11106 0.11733 0.12018 0.12651 0.13329 0.13849 0.14590 0.15750 0.17121 0.18462 0.19062 0.20055 0.20717 0.21606 0.22181 0.23572 0.24255 0.24409 0.25433 0.26323 0.27946 0.28578 0.28667 0.30365 0.31431 0.31638 0.32144 0.32876 0.33737 0.34291 0.34540 0.34772 0.35797 0.36053 0.37248 0.37787 0.38449 0.38863 0.39193 0.39385 0.40370 0.40705 0.41168 0.41695 0.43473 0.44628 0.45415 0.46040 0.48463 0.49341 0.50495 0.52094 0.52361 0.54170 0.56261 0.58380 0.59239 0.60642 0.61051 0.61646 0.64351 0.66566 0.67326 0.68442 0.69456 0.70657 0.72785 0.74093 0.75190 0.76655 0.77288 0.78381 0.81155 0.81858 0.85436 0.88468 0.88960 0.89776 0.90916 0.92934 0.93411 0.94371 0.95897 0.96529 0.99673 1.01069 1.02549 1.03859 1.05185 1.06048 1.07714 1.09403 1.10860 1.12426 1.14565 1.15839 1.18968 1.21210 1.25140 1.25850 1.30788 1.31888 1.39718 1.45432 1.47087 1.72921 1.77472 1.86568 2.19782 5.87329 5.89626 5.91836 8.82880 22.22187 22.32213 22.41481 22.51022 22.54134 22.54825 22.55723 22.61853 22.63816 22.64858 22.66355 22.70083 22.75343 22.77342 41.50645 52.90457 52.94122 53.06921 217.73474 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 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0.12670 0.12797 -1.14630 -0.30460 -0.36678 -0.21926 -0.45696 0.39018 -1.86293 0.21591 -0.64119 0.14597 3.09691 -1.13971 0.38872 0.94323 -0.60991 -0.01218 -1.23729 2.23082 -0.13329 -0.14000 0.05593 -0.01020 0.01802 -0.00430 0.06294 0.02362 -0.14515 -0.05107 0.09002 -0.01451 -0.09587 0.00585 -0.04681 0.04375 -0.03704 -0.03436 -0.02738 0.07803 -0.00973 -0.02925 0.01584 -0.00331 0.00105 -0.00120 -0.00133 -0.03224 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S 0.74384 1.22401 0.97479 1.00997 1.08738 0.93427 1.80291 1.78243 1.80209 0.22739 0.22896 0.22768 0.92395 0.66368 0.91115 0.96798 0.58748 0.96561 1.13102 0.86124 1.03040 0.90961 1.21595 1.40796 1.28818 0.38630 0.50278 0.43354 1.13104 0.86124 1.03059 0.91516 1.37888 1.35893 1.16791 0.48413 0.47333 0.36546 1.13103 0.86124 1.03013 0.91563 1.41107 1.10389 1.39212 0.50172 0.33062 0.49100 1.13235 0.85946 0.94375 0.92503 1.13406 1.24784 1.05638 0.37953 0.47146 0.31790 1.17438 0.81394 0.73243 0.69151 0.89791 0.89260 0.77734 0.12700 0.16063 0.08701 1.17440 0.81395 0.75789 0.39151 0.89088 0.81621 0.87837 -0.16698 0.09321 -0.10023 1.17438 0.81390 0.75282 0.37181 0.86422 0.90643 0.82140 -0.13412 -0.23788 0.11768 1.17435 0.81391 0.74958 0.60687 0.89384 0.81135 0.91498 0.05531 0.23678 0.23335 1.17428 0.81404 0.75426 0.39086 0.87802 0.84917 0.90504 -0.09337 0.11587 -0.10369 1.17439 0.81401 0.75369 0.56297 0.93400 0.80314 0.87452 0.15435 0.20871 0.09584 1.17450 0.81381 0.74020 0.76440 0.92525 0.73600 0.86734 0.13390 -0.00372 0.22859 1.17439 0.81400 0.75431 0.55300 0.89870 0.90904 0.80099 0.17899 0.07873 0.18350 1.17439 0.81404 0.75253 0.58464 0.94181 0.79555 0.87422 0.14905 0.17539 0.12803 1.17440 0.81412 0.75564 0.52162 0.90285 0.80996 0.89633 -0.04202 0.20341 0.16686 1.17490 0.81365 0.81372 0.37664 0.83557 0.73003 0.71240 0.10627 0.09270 0.10000 1.17438 0.81408 0.75455 0.51940 0.88599 0.92170 0.80853 0.14001 0.03127 0.17579 1.17441 0.81415 0.75545 0.52668 0.86882 0.94043 0.79892 0.02932 0.14884 0.16808 1.17443 0.81416 0.75706 0.54017 0.89001 0.90491 0.80543 0.12391 0.00801 0.20879 0.50959 0.23844 0.50654 0.17746 0.51420 0.23497 0.51095 0.21579 0.51174 0.22125 0.51484 0.24814 0.48503 0.15487 0.51110 0.22897 0.51435 0.24837 0.51426 0.24640 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 28 29 Cl F F F O C C C C C C C C C C C C C C H H H H H H H H H H -0.065566 -0.166980 -0.166664 -0.168461 -0.467754 -0.354756 0.450808 0.549355 -0.490322 0.315520 -0.375621 -0.380287 -0.345642 -0.389639 -0.203184 0.244122 -0.225707 -0.225077 -0.226889 0.251977 0.315997 0.250831 0.273265 0.267009 0.237011 0.360102 0.259932 0.237277 0.239342 0.00000 2.09717552e+00 -2.85329879e-02 -7.59150567e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3305 -0.0725 -1.9296 5.6694 -121.2144 -113.7143 -111.2558 10.0045 6.2162 1.4319 -5.8195 1.6805 4.1390 10.0045 6.2162 1.4319 63.8150 103.4124 -52.3504 -9.7619 32.7217 -71.9466 -1.1976 22.6474 -30.6091 -10.1488 -6477.6788 -1254.1260 -813.3243 308.1077 201.8154 230.1858 -59.0057 341.9208 -21.2470 -1281.0977 -1164.7762 -342.0948 -29.6414 78.9373 74.1598 0 -1373.1547633 7.578E-9 4.428E-5 -4.3266838,1.2494211,3.0772628,7.4381346,4.62159,1.0645673 C01 [X(C14H10Cl1F3O1)] 2.0971755 -0.028533 -0.7591506 @ -0.000001063 -0.000030086 0.000008260 -0.000112344 -0.000000933 -0.000077399 -0.000059025 -0.000050690 0.000055109 -0.000023315 -0.000062861 -0.000013331 0.000068281 -0.000007149 -0.000026819 -0.000034006 -0.000002866 0.000040696 0.000007842 -0.000020859 -0.000045730 -0.000000218 -0.000003966 -0.000001133 -0.000023782 0.000024208 -0.000022490 -0.000081609 0.000067251 0.000049866 0.000011106 0.000022394 0.000041211 0.000009633 0.000110766 -0.000015903 -0.000008902 -0.000009514 -0.000015231 0.000033868 -0.000052404 -0.000039039 -0.000034632 0.000022803 0.000013335 0.000268863 0.000074060 0.000017124 -0.000005299 -0.000063442 0.000005304 0.000033572 -0.000019479 -0.000005756 -0.000028829 0.000033046 0.000004590 0.000015758 0.000011805 0.000000503 -0.000004417 -0.000018887 -0.000006472 -0.000015602 -0.000021189 0.000006449 0.000001852 0.000006559 0.000002290 0.000001899 0.000002804 0.000014716 0.000010987 -0.000007377 0.000007259 -0.000020205 -0.000008167 0.000003992 -0.000004884 0.000011192 0.000002050 -0.000002271 -0.000004687 -0.000002137 -0.000003257 -0.000002330 -0.000001314 276.5974095999998 AuxInfo=1/0/N:18,19,15,11,14,13,17,9,7,10,8,12,6,16,1,2,3,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29ClFFFOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s9;s7;s1s8;s8;s10;s11s14;s2s3s4s10;s12;s13;s17s18;s6;s9;s11;s13;s14;s15;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000264729 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H10ClF3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.5974095999998 0 1 AuxInfo=1/0/N:18,19,15,11,14,13,17,9,7,10,8,12,6,16,1,2,3,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29ClFFFOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s9;s7;s1s8;s8;s10;s11s14;s2s3s4s10;s12;s13;s17s18;s6;s9;s11;s13;s14;s15;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25578.inp" -scrdir="/scratch/" chk=000264729-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 000264729 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 35 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000262 0.000056 0.111456 0.031681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.277375e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1491.9682512671 218 508 218 73 73 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 29 29 29 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 0 0 276.5974095999998 AuxInfo=1/0/N:18,19,15,11,14,13,17,9,7,10,8,12,6,16,1,2,3,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29ClFFFOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s9;s7;s1s8;s8;s10;s11s14;s2s3s4s10;s12;s13;s17s18;s6;s9;s11;s13;s14;s15;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.837499 0.000000 8.243990 2.267708 0.000000 8.336648 2.270131 2.261237 0.000000 4.412592 6.309239 5.130706 4.947919 0.000000 3.205925 6.262971 5.437004 5.327322 1.471292 0.000000 4.072113 4.876432 4.365262 4.295644 2.413690 1.530984 0.000000 2.827273 7.193522 6.686845 6.176635 2.469981 1.533169 2.546407 0.000000 5.442382 3.731825 3.057846 2.957305 2.691056 2.558055 1.409844 3.661698 0.000000 6.436204 2.434845 2.437510 2.434045 4.105418 3.854803 2.443287 4.833254 1.415699 0.000000 3.930763 5.053576 5.025097 5.028125 3.749865 2.551087 1.418440 3.099077 2.442730 2.808986 0.000000 1.839957 8.317539 7.884708 7.495518 3.682236 2.598795 3.570994 1.412335 4.860926 5.935643 3.687399 0.000000 4.130914 7.232522 6.914554 5.941206 2.924651 2.547305 3.234748 1.421090 3.989092 5.077196 3.871209 2.417409 0.000000 6.359720 2.781080 3.488459 3.576331 5.016763 4.373180 2.842357 5.157460 2.461333 1.411552 2.448545 6.018211 5.514776 0.000000 5.225664 4.192443 4.671740 4.740335 4.864141 3.852422 2.455155 4.427108 2.826508 2.433090 1.410200 5.025876 4.990138 1.412310 0.000000 7.850428 1.413968 1.424408 1.422902 4.959397 5.063325 3.805294 6.086622 2.506429 1.501487 4.310239 7.289316 6.155853 2.529760 3.816621 0.000000 2.780184 9.325455 9.073361 8.445521 4.836450 3.900338 4.783604 2.476667 6.017582 7.024629 4.779846 1.409090 2.823664 7.033321 6.005268 8.358512 0.000000 4.637938 8.353743 8.228422 7.077895 4.273270 3.856850 4.526359 2.467600 5.321702 6.299717 4.916107 2.798668 1.409035 6.595034 5.967168 7.372060 2.447810 0.000000 4.103312 9.336711 9.220769 8.256247 5.069444 4.387777 5.169349 2.855282 6.205211 7.177292 5.302951 2.428998 2.445338 7.284471 6.420224 8.389671 1.411989 1.415248 0.000000 2.607679 6.852169 5.877450 6.129134 2.122762 1.109573 2.156335 2.158963 3.241531 4.446427 2.845901 2.685821 3.438272 4.829886 4.167962 5.683106 4.087479 4.615881 4.874570 0.000000 5.886785 4.110713 2.978497 2.793140 2.262128 2.747727 2.162413 3.900774 1.092907 2.192341 3.428645 5.212267 4.081720 3.456244 3.919348 2.725762 6.358207 5.451190 6.452507 3.470528 0.000000 3.103021 6.119911 6.089904 6.091818 4.158433 2.749255 2.182071 2.921026 3.436068 3.904919 1.095957 3.074253 3.880417 3.438418 2.172698 5.406190 4.097695 4.731038 4.823310 2.804740 4.332589 0.000000 4.988669 6.563050 6.211330 5.055181 2.646151 2.704400 3.139472 2.162193 3.499230 4.565348 4.018994 3.404870 1.095341 5.218495 4.978710 5.449256 3.918911 2.182606 3.443557 3.755779 3.412168 4.313250 0.000000 7.348037 2.412069 3.710694 3.852737 6.073583 5.466899 3.936049 6.217062 3.450453 2.177954 3.443349 7.041767 6.510098 1.093726 2.184322 2.747060 8.002557 7.526285 8.217235 5.902182 4.359576 4.345887 6.179926 0.000000 5.536218 4.829245 5.565478 5.666470 5.855569 4.724455 3.445617 5.124102 3.921222 3.426653 2.174324 5.489798 5.713905 2.174023 1.094723 4.700440 6.344046 6.533725 6.820450 4.928303 5.014040 2.499214 5.824175 2.514694 0.000000 4.359341 7.284918 6.023084 5.844195 0.989875 2.021913 3.282954 2.640627 3.679878 5.094640 4.526091 3.647786 3.089851 5.978519 5.733533 5.922265 4.706775 4.276783 4.960641 2.392772 3.204272 4.762609 2.976499 7.044615 6.679879 0.000000 2.880193 10.224690 9.990487 9.459416 5.773026 4.772923 5.645744 3.459051 6.946085 7.914591 5.483736 2.174980 3.917243 7.811116 6.675206 9.295564 1.093693 3.445660 2.186163 4.770481 7.335379 4.652686 5.012412 8.751557 6.881911 5.588413 0.000000 5.732812 8.612427 8.604336 7.203175 4.932518 4.720774 5.265931 3.455364 5.861397 6.753744 5.702545 3.893574 2.173673 7.108042 6.622276 7.680443 3.440426 1.094921 2.180751 5.572838 5.908681 5.627550 2.515924 7.973541 7.197158 4.947858 4.353737 0.000000 4.951351 10.253947 10.239709 9.168740 6.127991 5.482761 6.230458 3.950277 7.244295 8.165100 6.288902 3.421541 3.441001 8.219717 7.338000 9.356673 2.171376 2.185887 1.095011 5.949640 7.491508 5.764525 4.355180 9.107829 7.656299 5.975142 2.513866 2.521074 0.000000 C14H10ClF3O 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 0 0 276.5974095999998 AuxInfo=1/0/N:18,19,15,11,14,13,17,9,7,10,8,12,6,16,1,2,3,4,5/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:29ClFFFOCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s9;s7;s1s8;s8;s10;s11s14;s2s3s4s10;s12;s13;s17s18;s6;s9;s11;s13;s14;s15;s5;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6778055 0.1615049 0.1523938 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= 9591 NPrTT= 49256 LenC2= 8265 LenP2D= 26897. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 7.28D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 209 209 210 210 210 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1372.83747000630 -1372.85607668099 -0.018606674692 -1373.12679288866 -0.270716207664 -1373.13821210536 -0.011419216697 -1373.15339431637 -0.015182211012 -1373.15457728568 -0.001182969316 -1373.15465644356 -0.000079157875 -1373.15466416798 -0.000007724421 -1373.15466699185 -0.000002823871 -1373.15470707603 -0.000040084178 -1373.15470742967 -0.000000353641 -1373.15470727017 0.000000159502 -1373.15470752461 -0.000000254444 -1373.15470753091 -0.000000006298 -1373.15470753131 -0.000000000404 -1373.15470753136 -0.000000000051 -1373.15470753132 0.000000000042 -1373.15470753 17 1.367545683740e+03 -6.218714440156e+03 1.986045797618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184704. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.18D-14 1.11D-09 XBig12= 3.48D+02 7.50D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.18D-14 1.11D-09 XBig12= 7.33D+01 1.38D+00. 87 vectors produced by pass 2 Test12= 1.18D-14 1.11D-09 XBig12= 4.31D-01 6.25D-02. 87 vectors produced by pass 3 Test12= 1.18D-14 1.11D-09 XBig12= 4.55D-04 2.60D-03. 76 vectors produced by pass 4 Test12= 1.18D-14 1.11D-09 XBig12= 8.10D-08 2.01D-05. 16 vectors produced by pass 5 Test12= 1.18D-14 1.11D-09 XBig12= 8.38D-12 1.97D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.11D-09 XBig12= 1.99D-15 5.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.023 -4.814 151.616 -8.683 1.217 121.316 346.833 -36.983 303.058 -24.120 7.395 232.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1894.700S Tue Mar 6 00:54:50 2018 -100.72141 -24.30162 -24.29468 -24.29308 -18.78381 -10.14648 -9.98601 -9.98425 -9.94660 -9.94517 -9.93782 -9.93670 -9.93415 -9.93075 -9.93043 -9.92960 -9.92703 -9.92658 -9.92569 -9.20037 -7.02588 -7.01255 -7.01221 -1.18068 -1.10718 -1.09940 -0.95432 -0.82823 -0.80749 -0.77633 -0.74239 -0.71795 -0.70134 -0.68625 -0.64134 -0.63279 -0.57711 -0.56827 -0.56215 -0.54730 -0.50962 -0.50720 -0.50354 -0.48447 -0.47224 -0.45656 -0.44493 -0.42626 -0.41571 -0.41288 -0.40567 -0.39932 -0.39778 -0.38360 -0.38098 -0.36516 -0.35953 -0.35663 -0.35155 -0.34749 -0.33727 -0.33627 -0.33275 -0.33117 -0.32269 -0.30665 -0.30204 -0.28873 -0.26575 -0.24868 -0.24179 -0.23840 -0.23667 -0.07557 -0.07067 -0.06348 -0.05276 -0.03559 0.02859 0.03816 0.04305 0.04885 0.06723 0.09106 0.09989 0.10085 0.11106 0.11734 0.12020 0.12652 0.13331 0.13849 0.14591 0.15752 0.17123 0.18464 0.19065 0.20058 0.20722 0.21607 0.22189 0.23575 0.24257 0.24415 0.25439 0.26327 0.27947 0.28579 0.28670 0.30371 0.31434 0.31644 0.32145 0.32879 0.33739 0.34294 0.34541 0.34775 0.35802 0.36054 0.37250 0.37788 0.38453 0.38866 0.39193 0.39388 0.40371 0.40705 0.41168 0.41696 0.43477 0.44628 0.45416 0.46041 0.48464 0.49342 0.50496 0.52096 0.52360 0.54170 0.56264 0.58379 0.59240 0.60643 0.61053 0.61648 0.64353 0.66567 0.67328 0.68445 0.69452 0.70658 0.72788 0.74093 0.75190 0.76657 0.77289 0.78382 0.81155 0.81860 0.85438 0.88470 0.88959 0.89777 0.90916 0.92936 0.93411 0.94372 0.95897 0.96530 0.99675 1.01071 1.02549 1.03856 1.05186 1.06045 1.07717 1.09402 1.10863 1.12426 1.14566 1.15843 1.18973 1.21213 1.25145 1.25850 1.30788 1.31891 1.39719 1.45432 1.47091 1.72922 1.77470 1.86567 2.19779 5.87331 5.89627 5.91834 8.82881 22.22188 22.32214 22.41482 22.51023 22.54135 22.54826 22.55724 22.61854 22.63817 22.64859 22.66356 22.70084 22.75344 22.77343 41.50647 52.90456 52.94122 53.06921 217.73475 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 28 29 Cl F F F O C C C C C C C C C C C C C C H H H H H H H H H H -0.065552 -0.166984 -0.166651 -0.168443 -0.467753 -0.354907 0.450990 0.549510 -0.490448 0.315829 -0.375657 -0.380251 -0.345769 -0.389741 -0.203178 0.243963 -0.225806 -0.225028 -0.226853 0.251996 0.315997 0.250796 0.273291 0.267002 0.237004 0.360092 0.259971 0.237256 0.239324 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 15 16 17 18 19 Cl F F F O C C C C C C C C C C C C C C -0.065552 -0.166984 -0.166651 -0.168443 -0.107662 -0.102911 0.450990 0.549510 -0.174452 0.315829 -0.124861 -0.380251 -0.072478 -0.122739 0.033827 0.243963 0.034166 0.012228 0.012471 0.00000 2.15753963e+00 4.31477214e-02 -5.63449827e-01 2.02023037e+02 -4.81381237e+00 1.51616217e+02 -8.68317486e+00 1.21697969e+00 1.21316434e+02 -14.2955 -7.3897 -4.1879 0.0016 0.0021 0.0021 5.2390 9.7346 28.9149 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 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|A|A|A|A|A|A -13.7646 8.4640 28.8991 56.2390 108.7627 114.8474 132.8711 161.4958 193.0261 230.3878 236.5975 284.5777 299.4437 312.0004 325.5901 365.0085 386.1630 397.6981 423.7717 429.2681 452.3918 472.5278 514.4318 550.2857 584.1084 591.4367 609.2884 645.5808 683.1206 697.3422 708.1585 739.8403 766.1150 792.3237 829.3380 864.0228 875.0784 934.5246 945.4150 957.3143 984.5285 985.4468 989.4231 991.3007 993.4032 1007.3386 1014.6674 1037.7779 1055.2729 1107.4646 1122.1503 1142.6099 1172.0321 1188.7865 1189.7638 1214.1363 1254.8209 1282.1407 1301.3833 1309.2113 1359.4278 1380.2218 1393.5266 1426.1724 1436.8313 1457.7278 1478.3876 1575.0638 1602.6019 1603.6457 1619.0769 2978.4695 3135.8632 3138.5409 3150.0182 3156.0748 3163.7979 3176.5687 3176.8703 3180.7710 3579.0966 14.8790 7.4159 7.9048 5.1319 11.7344 6.7776 4.9853 6.9469 5.0467 5.5571 7.1183 4.3278 6.5886 1.3103 5.6384 7.7485 9.7801 6.2546 4.4397 4.6596 4.7072 4.6056 10.3413 4.5563 6.2646 5.5541 11.5659 6.5426 7.3123 3.6975 2.9422 3.2672 1.3457 2.2880 2.2185 2.4499 1.8232 1.4437 1.4724 1.3987 4.6008 7.3996 5.8465 1.3488 1.6062 6.3151 6.8303 2.1512 3.6455 1.8399 1.7309 1.4919 1.0786 1.1261 1.8830 1.3107 1.6669 2.7039 1.3425 1.4160 1.6077 5.7690 8.4780 2.1600 3.2157 2.4335 2.5585 6.1738 6.6947 6.5642 6.3416 1.0833 1.0881 1.0858 1.0904 1.0928 1.0954 1.1001 1.0966 1.0931 1.0663 0.0017 0.0003 0.0039 0.0096 0.0818 0.0527 0.0519 0.1067 0.1108 0.1738 0.2348 0.2065 0.3481 0.0752 0.3522 0.6082 0.8593 0.5829 0.4697 0.5059 0.5676 0.6059 1.6124 0.8129 1.2593 1.1447 2.5297 1.6066 2.0105 1.0594 0.8693 1.0537 0.4654 0.8463 0.8990 1.0776 0.8226 0.7429 0.7754 0.7553 2.6275 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