Gaussian 09 GINC-KIMIK2023 CBGUSER 000185940 EM64L-G09RevD.01 10-Oct-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 306.56220959999985 0 1 AuxInfo=1/0/N:18,19,17,15,14,16,12,13,20,1,2,3,4,9,11,10,7,8,5,6/E:(1,2)(11,12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.1,18.1,19.1,20.1/rA:27ClFFFO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s10s12;s11s12;;s1s13s15;s14s15;s9;s9;s2s3s4s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22252.inp" -scrdir="/scratch/" chk=000185940.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 000185940 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 R27 1 2 3 4 5 6 7 8 9 9 9 10 11 12 12 13 14 15 15 15 17 18 18 18 19 19 19 16 20 20 20 10 10 11 11 12 18 19 13 14 13 14 16 17 16 17 20 21 22 23 24 25 26 27 1.7067 1.3404 1.3431 1.3427 1.2182 1.2139 1.2199 1.2211 1.3639 1.4809 1.4816 1.4805 1.4685 1.4476 1.445 1.3936 1.403 1.4082 1.3922 1.4952 1.1042 1.1045 1.1067 1.1116 1.104 1.1064 1.1125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 18 5 5 6 7 7 8 9 9 13 10 10 12 11 11 12 16 16 17 1 1 13 14 14 15 9 9 9 22 22 23 9 9 9 25 25 26 2 2 2 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 19 6 13 13 8 14 14 13 14 14 12 16 16 12 17 17 17 20 20 13 15 15 15 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 4 15 4 15 15 123.5231 122.775 113.6231 125.4465 117.3705 117.179 124.4182 117.1938 118.362 122.3775 122.3887 115.1761 122.9849 116.0553 120.796 123.422 114.3202 121.9527 118.2467 118.6566 123.0883 120.2617 117.4608 122.2436 120.904 118.4243 120.6356 112.1869 110.3149 111.174 105.8659 109.3764 107.6934 111.8671 109.7021 111.7142 106.4586 108.8023 108.0919 104.1184 104.1758 115.9964 104.0581 113.553 113.6501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 5 5 6 6 7 7 8 8 9 9 14 14 9 9 13 13 10 10 12 12 11 11 12 12 17 17 20 20 16 16 20 20 16 16 16 17 17 17 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 20 13 14 13 14 22 23 24 22 23 24 25 26 27 25 26 27 12 16 12 16 12 17 12 17 10 16 10 16 11 17 11 17 1 15 1 15 15 21 15 21 1 13 1 13 14 21 14 21 2 3 4 2 3 4 -30.3697 152.527 153.0662 -24.0371 -30.1164 -147.8791 92.7181 146.7307 28.9681 -90.4347 -27.7288 -145.6324 94.5229 155.3972 37.4936 -82.351 -57.1786 118.1958 123.5022 -61.1234 152.8427 -33.4006 -28.9279 144.8288 2.03 -173.1319 179.3273 4.1654 -18.6174 168.0899 164.0856 -9.2071 5.1056 -172.7196 -179.4111 2.7637 -166.4287 11.4004 7.4302 -174.7406 177.1588 -4.9581 -1.8175 176.0655 -0.1144 -177.8956 178.8134 1.0323 -178.8117 -58.2395 60.4575 2.2646 122.8368 -118.4663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 162 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= 9591 NPrTT= 49895 LenC2= 8348 LenP2D= 27232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.00D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00312 0.00607 0.00794 0.00809 0.00893 0.01163 0.01517 0.01561 0.01586 0.01798 0.01954 0.02006 0.02120 0.02138 0.02843 0.04718 0.07033 0.07139 0.07531 0.07538 0.09091 0.10586 0.10779 0.11231 0.15896 0.15967 0.15973 0.16008 0.16009 0.16034 0.16170 0.22201 0.23506 0.24171 0.24696 0.24926 0.24963 0.24991 0.25000 0.25011 0.25130 0.25262 0.25480 0.26191 0.27575 0.30025 0.30675 0.32356 0.32431 0.32848 0.32982 0.33085 0.33235 0.33430 0.33553 0.34326 0.34612 0.34856 0.35700 0.35720 0.37837 0.43439 0.44204 0.45466 0.45803 0.49887 0.52285 0.56278 0.57249 0.59702 0.76669 0.94032 0.95516 0.97131 0.99926 RFO step: Lambda=-3.80284121D-07. 1 2 3 0.00123785 0.00000120 0.00000000 0.00000103 0.00000025 0.00000025 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 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 D49 D50 D51 D52 D53 D54 3.40564 2.67043 2.67782 2.67589 2.43468 2.42923 2.44476 2.44646 2.60880 2.79449 2.78647 2.81532 2.79478 2.72802 2.72389 2.65566 2.65731 2.68772 2.65142 2.84720 2.06513 2.07918 2.08727 2.08982 2.08204 2.08873 2.08874 2.15994 2.13061 1.99252 2.18391 2.03763 2.06164 2.15913 2.05380 2.06795 2.13266 2.15389 1.99525 2.07192 2.05302 2.15030 2.13978 2.00045 2.13479 2.06179 2.13960 2.08168 2.08717 2.09464 2.09906 2.12166 2.06202 2.09798 1.94001 1.88387 1.95262 1.87585 1.90863 1.90074 1.93216 1.88445 1.95155 1.88651 1.89578 1.91231 1.85378 1.85537 1.94580 1.85599 1.97183 1.97244 -0.64799 2.55350 2.51099 -0.57070 -0.29966 -2.35270 1.83961 2.82578 0.77274 -1.31814 -0.31156 -2.37340 1.80487 2.84589 0.78404 -1.32087 -1.09719 1.91369 2.04700 -1.22532 2.72567 -0.55008 -0.48607 2.52136 -0.05378 -3.05692 3.03295 0.02981 -0.28536 3.00062 2.91185 -0.08535 0.09272 -2.97582 3.09725 0.02872 -2.92358 0.15876 0.08428 -3.11656 -3.10253 -0.03431 0.05496 3.12317 -0.02059 -3.10173 3.10566 0.02452 3.10504 -1.09201 1.01642 -0.02049 2.06565 -2.10911 -0.00015 -0.00005 -0.00001 -0.00016 -0.00007 0.00005 -0.00015 -0.00024 0.00011 -0.00002 -0.00004 -0.00002 0.00004 0.00003 -0.00012 0.00002 0.00002 -0.00003 0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00007 0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00007 0.00008 0.00000 0.00003 -0.00004 0.00001 -0.00006 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00001 -0.00005 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00011 -0.00005 -0.00009 -0.00005 -0.00006 -0.00009 -0.00010 -0.00007 -0.00002 0.00007 0.00003 0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00009 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00004 -0.00001 0.00002 -0.00007 0.00004 0.00003 0.00005 -0.00008 0.00006 -0.00001 -0.00005 0.00012 -0.00010 -0.00002 -0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00004 -0.00006 0.00000 0.00007 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00005 -0.00002 0.00006 -0.00008 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00004 -0.00004 0.00067 0.00076 0.00051 0.00059 -0.00155 -0.00152 -0.00146 -0.00140 -0.00137 -0.00131 -0.00043 -0.00040 -0.00040 -0.00058 -0.00055 -0.00054 -0.00128 -0.00135 -0.00134 -0.00140 -0.00036 -0.00036 -0.00033 -0.00032 0.00021 0.00029 0.00014 0.00021 -0.00032 -0.00032 -0.00025 -0.00025 0.00014 0.00005 0.00008 -0.00001 0.00007 0.00014 0.00007 0.00014 -0.00027 -0.00018 -0.00020 -0.00011 0.00015 0.00009 0.00008 0.00002 0.00047 0.00050 0.00046 0.00055 0.00058 0.00054 -0.00047 -0.00009 0.00003 -0.00029 -0.00005 0.00011 -0.00013 -0.00028 0.00028 -0.00012 -0.00013 0.00002 0.00035 -0.00002 -0.00037 0.00003 0.00008 0.00002 0.00009 0.00024 -0.00008 0.00001 -0.00004 0.00009 -0.00003 0.00001 0.00002 -0.00029 0.00022 0.00006 0.00002 -0.00001 -0.00001 0.00018 -0.00005 -0.00013 -0.00041 0.00043 0.00004 0.00009 -0.00016 0.00012 -0.00014 0.00007 0.00003 0.00009 -0.00006 -0.00003 0.00016 0.00006 -0.00020 -0.00008 0.00007 -0.00001 0.00003 0.00011 0.00011 -0.00004 -0.00012 -0.00009 -0.00003 -0.00017 0.00015 -0.00003 0.00016 -0.00007 -0.00005 -0.00004 0.00020 0.00006 -0.00025 0.00009 -0.00037 -0.00164 0.00054 -0.00074 0.00036 0.00033 0.00030 -0.00048 -0.00052 -0.00054 -0.00216 -0.00199 -0.00188 -0.00133 -0.00116 -0.00105 0.00059 0.00103 0.00047 0.00092 0.00007 -0.00020 0.00015 -0.00012 -0.00107 -0.00152 0.00011 -0.00034 0.00097 0.00126 -0.00020 0.00010 0.00007 -0.00022 0.00053 0.00025 0.00053 0.00015 0.00024 -0.00015 -0.00018 0.00010 -0.00027 0.00002 -0.00033 0.00005 -0.00026 0.00013 -0.00024 -0.00034 -0.00039 -0.00032 -0.00043 -0.00047 -0.00058 -0.00015 -0.00006 -0.00034 -0.00011 0.00002 -0.00023 -0.00035 0.00026 -0.00005 -0.00010 0.00002 0.00033 -0.00001 -0.00034 0.00003 0.00007 0.00000 0.00009 0.00015 -0.00006 0.00002 -0.00008 0.00010 -0.00002 -0.00001 0.00004 -0.00032 0.00026 0.00005 0.00004 -0.00008 0.00004 0.00022 0.00000 -0.00021 -0.00035 0.00042 -0.00002 0.00021 -0.00026 0.00010 -0.00018 0.00006 0.00009 0.00005 -0.00007 0.00002 0.00009 0.00007 -0.00014 -0.00010 0.00008 0.00000 0.00000 0.00012 0.00015 -0.00006 -0.00006 -0.00017 -0.00002 -0.00016 0.00015 -0.00007 0.00018 -0.00009 -0.00002 -0.00002 0.00022 0.00007 -0.00029 0.00005 0.00030 -0.00089 0.00105 -0.00014 -0.00120 -0.00119 -0.00116 -0.00189 -0.00189 -0.00185 -0.00259 -0.00240 -0.00228 -0.00190 -0.00171 -0.00159 -0.00070 -0.00031 -0.00087 -0.00049 -0.00029 -0.00056 -0.00018 -0.00045 -0.00085 -0.00123 0.00025 -0.00013 0.00064 0.00094 -0.00045 -0.00015 0.00021 -0.00016 0.00062 0.00024 0.00060 0.00028 0.00031 -0.00001 -0.00046 -0.00008 -0.00046 -0.00009 -0.00018 0.00014 -0.00017 0.00015 0.00023 0.00016 0.00007 0.00022 0.00015 0.00006 3.40506 2.67028 2.67777 2.67555 2.43457 2.42925 2.44453 2.44610 2.60906 2.79443 2.78637 2.81534 2.79510 2.72801 2.72355 2.65569 2.65739 2.68772 2.65152 2.84735 2.06507 2.07920 2.08719 2.08992 2.08201 2.08872 2.08878 2.15962 2.13087 1.99257 2.18395 2.03755 2.06168 2.15935 2.05380 2.06774 2.13230 2.15431 1.99524 2.07213 2.05276 2.15039 2.13960 2.00050 2.13488 2.06184 2.13954 2.08170 2.08727 2.09471 2.09892 2.12157 2.06210 2.09798 1.94002 1.88399 1.95277 1.87579 1.90857 1.90057 1.93214 1.88429 1.95169 1.88644 1.89595 1.91222 1.85376 1.85535 1.94602 1.85606 1.97154 1.97249 -0.64769 2.55261 2.51204 -0.57084 -0.30086 -2.35390 1.83845 2.82389 0.77085 -1.31999 -0.31414 -2.37580 1.80259 2.84399 0.78233 -1.32246 -1.09788 1.91337 2.04613 -1.22580 2.72538 -0.55064 -0.48625 2.52092 -0.05463 -3.05815 3.03320 0.02969 -0.28471 3.00156 2.91141 -0.08550 0.09292 -2.97598 3.09787 0.02897 -2.92297 0.15905 0.08459 -3.11657 -3.10298 -0.03439 0.05449 3.12309 -0.02077 -3.10158 3.10548 0.02467 3.10527 -1.09185 1.01649 -0.02027 2.06580 -2.10905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000042 0.005208 0.001238 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.623567e-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 1 2 3 4 5 6 7 8 9 9 9 10 11 12 12 13 14 15 15 15 17 18 18 18 19 19 19 16 20 20 20 10 10 11 11 12 18 19 13 14 13 14 16 17 16 17 20 21 22 23 24 25 26 27 1.8022 1.4131 1.417 1.416 1.2884 1.2855 1.2937 1.2946 1.3805 1.4788 1.4745 1.4898 1.4789 1.4436 1.4414 1.4053 1.4062 1.4223 1.4031 1.5067 1.0928 1.1003 1.1045 1.1059 1.1018 1.1053 1.1053 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 = -0.0001|-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 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 12 12 18 5 5 6 7 7 8 9 9 13 10 10 12 11 11 12 16 16 17 1 1 13 14 14 15 9 9 9 22 22 23 9 9 9 25 25 26 2 2 2 3 3 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 19 6 13 13 8 14 14 13 14 14 12 16 16 12 17 17 17 20 20 13 15 15 15 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 4 15 4 15 15 123.7552 122.075 114.163 125.1288 116.7475 118.1235 123.7092 117.6743 118.4846 122.1922 123.4086 114.3196 118.7125 117.6294 123.2029 122.6004 114.6172 122.3146 118.1319 122.5903 119.2717 119.5862 120.0139 120.2672 121.5624 118.1449 120.2053 111.1545 107.9378 111.8766 107.4784 109.3565 108.9042 110.7045 107.9711 111.8155 108.0889 108.62 109.567 106.2135 106.3049 111.486 106.3407 112.9774 113.0123 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 18 18 19 19 12 12 12 19 19 19 12 12 12 18 18 18 5 5 6 6 7 7 8 8 9 9 14 14 9 9 13 13 10 10 12 12 11 11 12 12 17 17 20 20 16 16 20 20 16 16 16 17 17 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 20 13 14 13 14 22 23 24 22 23 24 25 26 27 25 26 27 12 16 12 16 12 17 12 17 10 16 10 16 11 17 11 17 1 15 1 15 15 21 15 21 1 13 1 13 14 21 14 21 2 3 4 2 3 -37.1273 146.3045 143.8694 -32.6988 -17.1693 -134.7999 105.4019 161.9051 44.2745 -75.5237 -17.8509 -135.9858 103.4114 163.0574 44.9224 -75.6804 -62.8641 109.6462 117.2842 -70.2054 156.1695 -31.5173 -27.8497 144.4635 -3.0815 -175.1484 173.7751 1.7081 -16.3498 171.9229 166.837 -4.8903 5.3122 -170.5017 177.4596 1.6456 -167.5087 9.0965 4.829 -178.5658 -177.7618 -1.9658 3.1487 178.9447 -1.1796 -177.7158 177.941 1.4048 177.9055 -62.5675 58.2366 -1.1741 118.3529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 306.56220959999985 AuxInfo=1/0/N:18,19,17,15,14,16,12,13,20,1,2,3,4,9,11,10,7,8,5,6/E:(1,2)(11,12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.1,18.1,19.1,20.1/rA:27ClFFFO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s10s12;s11s12;;s1s13s15;s14s15;s9;s9;s2s3s4s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.259844 0.000000 2.881033 2.116327 0.000000 2.884697 2.116863 2.117260 0.000000 3.771274 6.855400 5.757141 6.221544 0.000000 2.861366 6.518476 5.524514 5.298652 2.161673 0.000000 6.569467 4.869474 5.997931 5.973661 6.527459 6.923546 0.000000 6.558834 6.125546 6.917497 6.578388 5.783886 6.031052 2.159426 0.000000 5.154600 6.466359 6.319332 6.430135 3.057929 3.907882 4.099801 2.902459 0.000000 2.910256 6.108109 5.143379 5.263321 1.218200 1.213914 6.110785 5.345879 2.985572 0.000000 5.918128 5.050068 5.890149 5.735780 5.569377 5.891403 1.219872 1.221108 3.009980 5.114925 0.000000 4.044050 5.141845 5.029223 5.077764 3.036746 3.472404 3.594943 2.903773 1.363886 2.573079 2.565568 0.000000 2.693035 4.857056 4.261967 4.316224 2.309584 2.303745 4.737309 4.239098 2.463749 1.480489 3.813360 1.447556 0.000000 4.484754 4.246032 4.677543 4.648223 4.374204 4.641645 2.298278 2.313322 2.461592 3.837561 1.468543 1.444965 2.441914 0.000000 2.666979 2.406065 2.375762 2.376773 4.547700 4.277576 4.089182 4.623507 4.244147 3.760786 3.706616 2.887114 2.453426 2.431603 0.000000 1.706748 3.682691 2.961423 2.979982 3.324805 2.904285 4.906734 4.899606 3.722640 2.438536 4.221981 2.470468 1.393603 2.779439 1.408225 0.000000 3.956476 2.843364 3.496895 3.470765 4.953446 4.969089 2.697307 3.454414 3.733796 4.286737 2.412866 2.490363 2.812935 1.402958 1.392164 2.403515 0.000000 5.526605 7.597637 7.236337 7.222748 2.776885 3.505134 5.501137 3.993543 1.480934 2.841120 4.352165 2.506859 3.026181 3.797734 5.252532 4.411742 4.985033 0.000000 6.448431 7.124379 7.194457 7.457171 4.254523 5.372017 3.778970 2.668916 1.481606 4.393679 2.908074 2.498633 3.796310 2.984559 5.154525 4.917946 4.329995 2.479275 0.000000 2.919665 1.340420 1.343073 1.342705 5.713905 5.262753 5.070857 5.923665 5.735141 4.920865 4.937424 4.380564 3.798178 3.822639 1.495167 2.497613 2.538971 6.710639 6.610461 0.000000 4.839024 2.540268 3.792845 3.737401 6.030797 6.055409 2.350403 3.705068 4.607080 5.390579 2.569825 3.474354 3.916940 2.159268 2.173513 3.415940 1.104231 5.932639 4.957646 2.787652 0.000000 5.127307 7.495743 7.126436 6.843563 2.870814 2.856406 5.856751 4.274205 2.156039 2.556100 4.655883 2.712240 2.883323 3.992815 5.135386 4.182426 5.038413 1.104515 3.379192 6.531493 6.025873 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53.07398 217.82737 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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|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 -100.74838 -24.31955 -24.31104 -24.31077 -18.83262 -18.83253 -18.81803 -18.81460 -14.25691 -14.24383 -14.08859 -10.16917 -10.03123 -10.02508 -10.00780 -9.99874 -9.97664 -9.97465 -9.96418 -9.96256 -9.23011 -7.05596 -7.04201 -7.04043 -1.25569 -1.21099 -1.19512 -1.15035 -1.14487 -1.04006 -1.02336 -0.93432 -0.89282 -0.83418 -0.79742 -0.77463 -0.71248 -0.69773 -0.68688 -0.66386 -0.62767 -0.59769 -0.56597 -0.55920 -0.54704 -0.54552 -0.53179 -0.52982 -0.51493 -0.51047 -0.50128 -0.49285 -0.47857 -0.46717 -0.46270 -0.44717 -0.44037 -0.42333 -0.41624 -0.40807 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75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22399 0.97513 1.00842 1.09996 0.92135 1.79572 1.79216 1.80072 0.22687 0.22742 0.22685 0.84583 0.79766 0.90431 0.71836 0.67196 0.87702 1.13095 0.86127 1.02896 0.89293 1.36289 1.20225 1.38301 0.45734 0.33947 0.47100 1.13096 0.86127 1.02852 0.89797 1.35542 1.28309 1.30827 0.44751 0.39646 0.41846 1.13096 0.86127 1.02852 0.89853 1.34118 1.40865 1.19687 0.43805 0.48822 0.33504 1.13262 0.85888 0.98470 0.91257 1.01355 1.22197 1.10779 0.28655 0.35247 0.28555 1.13264 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AuxInfo=1/0/N:18,19,17,15,14,16,12,13,20,1,2,3,4,9,11,10,7,8,5,6/E:(1,2)(11,12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.1,18.1,19.1,20.1/rA:27ClFFFO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s10s12;s11s12;;s1s13s15;s14s15;s9;s9;s2s3s4s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.557785 0.000000 3.157066 2.263449 0.000000 3.142922 2.263983 2.267643 0.000000 3.802794 6.898934 5.905562 6.376202 0.000000 3.104992 6.773809 5.941931 5.617525 2.284389 0.000000 6.761561 4.634088 5.969632 6.033180 6.528468 7.039115 0.000000 6.765443 5.996911 7.019220 6.693226 5.794544 6.047110 2.282262 0.000000 5.242624 6.422518 6.469978 6.518100 3.058312 3.785852 4.208075 2.888893 0.000000 2.999196 6.192209 5.370015 5.432302 1.288379 1.285495 6.140664 5.336988 2.898880 0.000000 6.068991 4.857629 5.900490 5.795229 5.523242 5.921089 1.293714 1.294609 3.019108 5.076242 0.000000 4.149546 5.083754 5.149241 5.155940 3.038599 3.461853 3.673084 2.929138 1.380520 2.523877 2.561645 0.000000 2.779149 4.860760 4.412898 4.402362 2.367943 2.382752 4.794900 4.278735 2.472516 1.489805 3.807787 1.443604 0.000000 4.612140 4.114864 4.717395 4.709895 4.331953 4.684831 2.374487 2.385271 2.484923 3.797836 1.478932 1.441421 2.423959 0.000000 2.799115 2.413853 2.438229 2.437876 4.551629 4.442370 4.150970 4.716983 4.290195 3.789845 3.738286 2.912998 2.452072 2.451819 0.000000 1.802185 3.755050 3.111808 3.078700 3.353048 3.070512 4.997035 5.001926 3.765606 2.477152 4.268029 2.506147 1.405313 2.810393 1.422280 0.000000 4.091089 2.711952 3.500915 3.517710 4.916762 5.074175 2.748608 3.534152 3.764827 4.273481 2.428413 2.494416 2.792574 1.406190 1.403074 2.423494 0.000000 5.621319 7.549733 7.435508 7.280811 3.008072 3.339139 5.567949 3.900599 1.478779 2.844972 4.318151 2.522164 3.072065 3.794239 5.283653 4.461149 4.987560 0.000000 6.484306 7.064689 7.273517 7.553086 4.067540 5.196548 3.960915 2.759993 1.474536 4.218979 2.996407 2.498408 3.757617 3.037047 5.196811 4.928390 4.384799 2.479146 0.000000 3.149719 1.413131 1.417044 1.416019 5.793337 5.544940 5.045733 5.977306 5.795799 5.039959 4.920733 4.419108 3.849917 3.818461 1.506671 2.569319 2.511161 6.769564 6.654534 0.000000 4.967452 2.317249 3.731950 3.745861 5.976220 6.151354 2.371039 3.769771 4.628940 5.365914 2.572500 3.465181 3.884942 2.149738 2.169260 3.422730 1.092822 5.913809 5.028648 2.715007 0.000000 5.106016 7.347652 7.205727 6.781860 3.079095 2.618084 5.908925 4.248906 2.138151 2.508751 4.628512 2.665488 2.830031 3.942513 5.054042 4.114877 4.958475 1.100254 3.410978 6.473600 5.927864 0.000000 6.649455 8.266200 8.360653 8.096111 4.081668 4.311336 5.761481 3.802561 2.100686 3.934020 4.522738 3.287716 4.058725 4.343761 6.109666 5.415319 5.639064 1.104533 2.599695 7.599866 6.463108 1.777794 0.000000 5.796261 8.155504 7.768082 7.834660 2.553064 3.352362 6.353567 4.849559 2.151386 2.821223 5.161391 3.171882 3.465020 4.530181 5.820530 4.855219 5.657365 1.105883 2.897411 7.281491 6.627293 1.800030 1.798460 0.000000 6.442151 6.513991 6.767913 7.283938 4.361768 5.672471 3.350084 2.845582 2.129999 4.560938 2.660249 2.623108 3.875842 2.749276 4.867416 4.828851 3.949403 3.411848 1.101768 6.233801 4.464832 4.250618 3.672401 3.766973 0.000000 6.956828 7.958496 7.942884 8.366203 3.991023 5.408383 4.993764 3.827005 2.098017 4.434747 4.089212 3.276962 4.313424 4.025195 5.998426 5.562927 5.319275 2.603384 1.105307 7.457479 6.012452 3.675911 2.680527 2.605815 1.786568 0.000000 7.262535 7.496753 7.980728 8.053748 5.033691 5.882522 3.866904 2.269277 2.146466 5.039652 2.931656 3.135951 4.498115 3.425724 5.781099 5.635154 4.814627 2.896832 1.105313 7.217462 5.321686 3.758968 2.604162 3.509780 1.792561 1.806030 0.000000 0.3884528 0.2700930 0.1727195 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= 212 213 214 214 214 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 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= 9591 NPrTT= 49895 LenC2= 8314 LenP2D= 27070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1569.79255515351 -1569.98334841161 -0.190793258098 -1570.25984345304 -0.276495041424 -1570.23729622501 0.022547228026 -1570.24478410938 -0.007487884374 -1570.32203153500 -0.077247425613 -1570.32345781054 -0.001426275542 -1570.32357549865 -0.000117688115 -1570.32376859783 -0.000193099175 -1570.32377927354 -0.000010675713 -1570.32380827164 -0.000028998094 -1570.32380807261 0.000000199028 -1570.32380853843 -0.000000465821 -1570.32380861594 -0.000000077510 -1570.32380870792 -0.000000091984 -1570.32380872033 -0.000000012406 -1570.32380872077 -0.000000000439 -1570.32380872092 -0.000000000149 -1570.32380872095 -0.000000000031 -1570.32380872104 -0.000000000087 -1570.32380872 20 1.566295001034e+03 -7.433895443902e+03 2.431700910060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84291461e+00 2.38262318e-01 2.66027707e-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 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.027448481 0.043362168 -0.013584021 -0.004436223 -0.066005641 0.024419548 -0.017246465 0.051659940 0.049767973 -0.021560679 0.007166384 -0.070315084 0.048791862 0.046818225 0.072724931 -0.023886393 0.035856988 -0.092146128 -0.039422179 -0.071759765 0.058318275 0.077673346 -0.009229711 -0.060089768 0.023538650 -0.000820021 -0.000153249 -0.014885898 -0.069105865 0.017121700 -0.030763506 0.063598231 0.002355361 -0.008242800 0.001225893 -0.000989566 0.002829674 -0.021162948 0.004256463 -0.009218728 0.015840786 0.000022558 0.005288923 -0.004674078 0.002930814 0.013623306 -0.018727476 0.003874437 -0.005089811 -0.010751824 0.004429101 0.005753660 0.006116104 0.000197042 0.005726115 -0.001508523 0.000595856 0.029944471 -0.002804498 -0.000403474 0.002392548 0.005571752 -0.002974700 -0.002590216 -0.000300074 0.002247643 -0.003427095 -0.003741826 0.002437116 0.000388252 -0.003517980 -0.003118203 -0.002465271 -0.000033945 -0.002261946 -0.002960184 0.003143826 -0.002312493 -0.002306875 0.003783877 0.002649817 0.092146128 0.029899784 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1570.37768174734 -1570.37775959832 -0.000077850980 -1570.37774120549 0.000018392828 -1570.37776080452 -0.000019599032 -1570.37776115922 -0.000000354701 -1570.37776137500 -0.000000215778 -1570.37776138870 -0.000000013700 -1570.37776138893 -0.000000000224 -1570.37776138891 0.000000000014 -1570.37776138904 -0.000000000123 -1570.37776138902 0.000000000010 -1570.37776139 11 1.564459315771e+03 -7.353776676351e+03 2.392955583339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 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 -100.754179 -24.325676 -24.318714 -24.318261 -18.843525 -18.843341 -18.823839 -18.821705 -14.252053 -14.235520 -14.088558 -10.177790 -10.040439 -10.036875 -10.021399 -10.011350 -9.991273 -9.981371 -9.966128 -9.963265 -9.233000 -7.059566 -7.044945 -7.043833 -1.207670 -1.152755 -1.132460 -1.131980 -1.126527 -0.997165 -0.976103 -0.932941 -0.879147 -0.828884 -0.796884 -0.776065 -0.711733 -0.699728 -0.691244 -0.671287 -0.630243 -0.591061 -0.572017 -0.549476 -0.539360 -0.533706 -0.523521 -0.517735 -0.510226 -0.492956 -0.487838 -0.485598 -0.478114 -0.464533 -0.460491 -0.447382 -0.439598 -0.413961 -0.408287 -0.404614 -0.403471 -0.399121 -0.394348 -0.379614 -0.378036 -0.374298 -0.369090 -0.360197 -0.345972 -0.321834 -0.318601 -0.302872 -0.292675 -0.289899 -0.288240 -0.279902 -0.271094 -0.258423 -0.234105 -0.171657 -0.159722 -0.109367 -0.099136 -0.070956 -0.006039 0.005411 0.016970 0.030006 0.040798 0.054433 0.061480 0.068644 0.081655 0.100588 0.112450 0.117504 0.120690 0.127010 0.131143 0.138024 0.144120 0.164613 0.175468 0.186254 0.199060 0.205310 0.211425 0.215908 0.220282 0.226719 0.230493 0.234573 0.252395 0.273500 0.278720 0.286420 0.292692 0.296282 0.318223 0.325277 0.331379 0.334413 0.345453 0.354695 0.358602 0.380138 0.389298 0.393342 0.401101 0.419301 0.425660 0.429593 0.474631 0.480894 0.493529 0.498673 0.505804 0.517751 0.527200 0.536213 0.549703 0.571135 0.579641 0.595173 0.611063 0.619569 0.632398 0.644702 0.655135 0.686483 0.694683 0.715923 0.722037 0.738458 0.738562 0.751675 0.762127 0.769494 0.774164 0.784124 0.805279 0.835607 0.839995 0.848204 0.874480 0.884764 0.894930 0.922210 0.931263 0.940933 0.962980 0.972871 0.990343 1.001358 1.042205 1.062259 1.063634 1.073437 1.084118 1.092487 1.121192 1.127590 1.139522 1.155599 1.180910 1.222995 1.264149 1.293038 1.349650 1.368025 1.477938 1.563312 1.619473 1.671896 1.712146 1.775597 1.851714 2.179553 5.848794 5.868877 5.900873 8.830573 22.161944 22.375543 22.496503 22.528646 22.536361 22.545875 22.621713 22.650602 22.736256 31.280588 31.318379 31.499367 41.434070 41.447735 41.491431 41.522324 52.888062 52.919196 53.047795 217.741237 137.016744 37.166504 37.166741 37.166791 29.116384 29.116375 29.116654 29.116732 22.047087 22.047256 22.047053 15.965275 15.955063 15.956079 15.952866 15.953234 15.952493 15.952475 15.956916 15.956958 21.398438 20.478387 20.497987 20.498729 3.289962 2.499827 3.851406 2.500466 3.874666 2.829314 2.801420 1.858215 1.882195 2.195869 1.981077 2.233060 1.911504 1.494194 2.171310 2.153763 2.161252 2.078568 2.297985 1.903587 2.383879 2.710058 1.895630 2.087901 2.034273 2.000872 2.180746 1.929925 2.108073 1.683558 1.905244 1.561043 1.879448 1.883406 2.288050 2.662765 2.419307 1.403307 1.174071 1.365536 3.114291 3.056091 2.978811 3.461500 1.825587 1.551713 2.426106 2.524779 2.360013 2.367586 2.352454 2.360884 2.388925 2.527451 1.807514 2.718684 2.546632 1.877498 2.042744 2.853793 2.641885 3.077951 3.046570 4.074725 2.078685 3.105133 1.671402 1.617510 2.734617 1.538415 1.780295 1.372183 2.135856 1.684332 1.930246 1.576969 2.349853 2.103054 1.898208 2.615536 1.868222 2.594347 2.420564 1.860920 1.533682 1.419083 2.197499 1.764052 1.631279 1.551932 1.785194 1.726580 1.773309 1.684805 2.144450 2.441082 2.173216 2.635468 2.557620 1.626181 2.376513 1.908521 1.672514 2.122724 2.022573 2.364731 2.175035 2.116507 2.261096 2.217371 2.520695 2.776966 1.915525 2.260887 2.635363 2.921838 2.575672 2.567746 2.304395 2.384428 2.459772 2.489937 2.571366 2.531549 2.576553 2.683565 2.477788 2.486658 2.660518 2.396867 2.633751 2.868001 2.648215 2.636093 2.894499 2.841109 2.543369 3.001002 2.679157 2.782145 2.846055 3.112918 2.987669 2.641120 3.066130 3.099645 2.966039 3.002973 2.919656 2.758046 3.049226 2.923782 3.283503 3.345116 2.993410 2.723330 3.087031 3.107728 2.816374 3.162589 3.396405 3.348287 2.976862 3.487150 3.973027 3.522450 4.289957 4.934809 5.059204 5.322334 5.330754 6.269237 6.368543 6.490896 16.510566 16.574666 16.504640 34.900000 57.408940 57.392073 57.394141 57.402107 57.403912 57.409471 57.393833 57.401748 57.387014 80.066184 80.067293 80.069774 105.850615 105.847924 105.840098 105.839260 135.442077 135.436871 135.431685 562.011049 1.564459315771D+03 PT4367.500S 2017-10-10T05:32:15.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl F F F O O O O N N N C C C C C C C C C H H H H H H H 0.142421 -0.130060 -0.127918 -0.127279 -0.156667 -0.123925 -0.165855 -0.186783 -0.120454 -0.017142 0.011154 0.268760 0.453173 0.266285 0.434768 -0.585133 -0.637641 -0.674458 -0.669755 0.253541 0.311061 0.255225 0.253795 0.283121 0.252677 0.247984 0.289105 0.00000 -18.84334 -18.82384 -18.82170 -14.25205 -14.23552 -14.08856 -10.17779 -10.04044 -10.03688 -10.02140 -10.01135 -9.99127 -9.98137 -9.96613 -9.96327 -9.23300 -7.05957 -7.04495 -7.04383 -1.20767 -1.15276 -1.13246 -1.13198 -1.12653 -0.99716 -0.97610 -0.93294 -0.87915 -0.82888 -0.79688 -0.77606 -0.71173 -0.69973 -0.69124 -0.67129 -0.63024 -0.59106 -0.57202 -0.54948 -0.53936 -0.53371 -0.52352 -0.51773 -0.51023 -0.49296 -0.48784 -0.48560 -0.47811 -0.46453 -0.46049 -0.44738 -0.43960 -0.41396 -0.40829 -0.40461 -0.40347 -0.39912 -0.39435 -0.37961 -0.37804 -0.37430 -0.36909 -0.36020 -0.34597 -0.32183 -0.31860 -0.30287 -0.29267 -0.28990 -0.28824 -0.27990 -0.27109 -0.25842 -0.23411 -0.17166 -0.15972 -0.10937 -0.09914 -0.07096 -0.00604 0.00541 0.01697 0.03001 0.04080 0.05443 0.06148 0.06864 0.08166 0.10059 0.11245 0.11750 0.12069 0.12701 0.13114 0.13802 0.14412 0.16461 0.17547 0.18625 0.19906 0.20531 0.21142 0.21591 0.22028 0.22672 0.23049 0.23457 0.25239 0.27350 0.27872 0.28642 0.29269 0.29628 0.31822 0.32528 0.33138 0.33441 0.34545 0.35470 0.35860 0.38014 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74387 1.22396 0.97545 1.00886 1.10291 0.92042 1.79609 1.78915 1.80149 0.22722 0.22807 0.22713 0.84549 0.75383 0.90994 0.77146 0.66722 0.91291 1.13103 0.86123 1.03158 0.90978 1.39728 1.12720 1.38614 0.48430 0.34023 0.48783 1.13105 0.86122 1.03231 0.91366 1.34775 1.29474 1.26229 0.45380 0.43511 0.41783 1.13104 0.86122 1.03230 0.91375 1.34641 1.39886 1.15984 0.45261 0.49389 0.35892 1.13280 0.85875 0.99620 0.93348 1.01216 1.22541 1.03507 0.32174 0.38088 0.26797 1.13281 0.85873 0.99745 0.93187 1.08796 1.24939 0.93345 0.36436 0.38413 0.20889 1.13277 0.85881 0.99244 0.93312 1.18769 1.08484 1.00985 0.37395 0.30103 0.31304 1.13277 0.85881 0.99061 0.93852 0.93367 1.33424 1.01658 0.23379 0.44122 0.32273 1.15910 0.83117 0.81020 0.72048 0.93988 1.10410 1.03939 0.05727 0.26953 0.21039 1.15965 0.83052 0.88908 0.67319 0.97472 0.99066 0.94429 0.28255 0.19711 0.07981 1.15965 0.83052 0.89033 0.65519 0.96451 0.98601 0.96035 0.16590 0.17531 0.20998 1.17436 0.81394 0.76473 0.32106 0.85227 0.91152 0.80968 -0.08928 -0.02890 0.19187 1.17426 0.81386 0.75431 0.33506 0.90184 0.78538 0.91170 -0.24027 -0.11054 0.19394 1.17427 0.81389 0.75403 0.38024 0.89832 0.80400 0.89674 -0.10245 -0.12943 0.21595 1.17419 0.81403 0.74696 0.38893 0.87352 0.90740 0.87277 -0.11708 -0.27906 0.17949 1.17444 0.81378 0.73563 0.81154 0.88745 0.84191 0.81452 0.13786 0.08714 0.23023 1.17437 0.81388 0.75346 0.64143 0.91643 0.96071 0.74056 0.18039 0.21601 0.18936 1.17424 0.81434 0.73285 0.73516 0.91032 0.90305 0.87947 0.17922 0.16181 0.15619 1.17426 0.81434 0.73516 0.73239 0.89875 0.93427 0.85502 0.17850 0.17770 0.14271 1.17486 0.81375 0.81034 0.34932 0.89451 0.69423 0.70066 0.10708 0.10468 0.07993 0.49987 0.17863 0.51145 0.22897 0.50940 0.23612 0.50743 0.22806 0.51205 0.23779 0.50964 0.24649 0.50438 0.21648 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 F F F O O O O N N N C C C C C C C C C H H H H H H H 0.094515 -0.156596 -0.149760 -0.148839 -0.164457 -0.149051 -0.187538 -0.202939 -0.141499 -0.021577 0.002254 0.278748 0.480458 0.294436 0.438843 -0.534505 -0.586600 -0.646662 -0.643109 0.270636 0.321500 0.259578 0.254475 0.264516 0.250158 0.243872 0.279142 0.00000 1.73617557e+00 3.40719801e-01 1.55443071e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4129 0.8660 0.3951 4.5144 -116.2022 -142.6153 -122.6894 3.7006 1.2450 2.1699 10.9668 -15.4463 4.4795 3.7006 1.2450 2.1699 129.0158 -20.4658 37.8895 -34.4984 11.5556 13.0445 16.2499 -19.4112 6.3574 -4.4841 -3790.0509 -2837.6943 -514.3574 93.5555 -17.3059 83.3965 354.7653 -32.2081 301.0194 -1113.1655 -720.6575 -551.4813 60.1859 -5.4681 19.4324 0 -1570.3777614 6.086E-9 7.304E-5 8.1535369,-11.4839514,3.3304145,2.7513141,0.9255931,1.6132693 C01 [X(C9H7Cl1F3N3O4)] 1.7361756 0.3407198 0.1554431 @ 0.000082432 -0.000122029 0.000039996 -0.000016445 0.000058555 -0.000021488 0.000024393 -0.000001667 -0.000000608 0.000065809 -0.000029795 0.000140538 -0.000033794 -0.000027098 -0.000044502 0.000013542 0.000030253 -0.000035033 0.000052547 0.000117268 -0.000086001 -0.000201445 0.000053631 0.000119440 0.000141727 0.000036471 0.000030393 -0.000009209 -0.000011374 0.000089440 0.000181987 -0.000203385 -0.000053922 -0.000116760 -0.000198026 0.000095610 0.000064949 0.000021950 0.000016663 -0.000012767 0.000163061 -0.000062751 0.000002833 0.000059168 -0.000000135 -0.000126382 0.000137421 -0.000056576 -0.000003168 -0.000054716 0.000025811 -0.000045077 -0.000052030 0.000004520 -0.000027871 -0.000027929 -0.000041740 -0.000076164 -0.000033110 -0.000147132 0.000002513 0.000018941 -0.000015579 0.000000665 -0.000004541 -0.000002031 -0.000004028 0.000025904 0.000011624 0.000023008 0.000030616 0.000008766 0.000006935 0.000021469 -0.000001742 0.000003921 0.000002737 -0.000012105 0.000005846 -0.000011746 -0.000001457 306.56220959999985 AuxInfo=1/0/N:18,19,17,15,14,16,12,13,20,1,2,3,4,9,11,10,7,8,5,6/E:(1,2)(11,12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.1,18.1,19.1,20.1/rA:27ClFFFO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s10s12;s11s12;;s1s13s15;s14s15;s9;s9;s2s3s4s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000185940 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H7ClF3N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.56220959999985 0 1 AuxInfo=1/0/N:18,19,17,15,14,16,12,13,20,1,2,3,4,9,11,10,7,8,5,6/E:(1,2)(11,12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.1,18.1,19.1,20.1/rA:27ClFFFO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s10s12;s11s12;;s1s13s15;s14s15;s9;s9;s2s3s4s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2361.inp" -scrdir="/scratch/" chk=000185940-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185940 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 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000258 0.000084 0.038346 0.011094 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.124877e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.9840440409 222 520 222 79 79 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 0 306.56220959999985 AuxInfo=1/0/N:18,19,17,15,14,16,12,13,20,1,2,3,4,9,11,10,7,8,5,6/E:(1,2)(11,12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.1,18.1,19.1,20.1/rA:27ClFFFO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s10s12;s11s12;;s1s13s15;s14s15;s9;s9;s2s3s4s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.557785 0.000000 3.157066 2.263449 0.000000 3.142923 2.263983 2.267644 0.000000 3.802794 6.898934 5.905561 6.376203 0.000000 3.104992 6.773809 5.941932 5.617526 2.284388 0.000000 6.761560 4.634087 5.969631 6.033179 6.528468 7.039115 0.000000 6.765443 5.996910 7.019219 6.693225 5.794544 6.047110 2.282262 0.000000 5.242623 6.422518 6.469978 6.518101 3.058312 3.785852 4.208074 2.888893 0.000000 2.999196 6.192210 5.370015 5.432302 1.288378 1.285494 6.140664 5.336988 2.898881 0.000000 6.068991 4.857629 5.900490 5.795230 5.523242 5.921089 1.293713 1.294609 3.019108 5.076242 0.000000 4.149546 5.083754 5.149241 5.155940 3.038599 3.461852 3.673084 2.929137 1.380520 2.523877 2.561646 0.000000 2.779149 4.860760 4.412898 4.402363 2.367943 2.382752 4.794899 4.278734 2.472515 1.489805 3.807787 1.443604 0.000000 4.612139 4.114864 4.717394 4.709894 4.331953 4.684831 2.374487 2.385271 2.484923 3.797836 1.478932 1.441422 2.423959 0.000000 2.799115 2.413853 2.438228 2.437877 4.551629 4.442371 4.150969 4.716983 4.290194 3.789845 3.738286 2.912998 2.452072 2.451818 0.000000 1.802185 3.755050 3.111808 3.078700 3.353048 3.070513 4.997034 5.001926 3.765606 2.477152 4.268029 2.506147 1.405314 2.810393 1.422280 0.000000 4.091089 2.711952 3.500914 3.517710 4.916762 5.074176 2.748608 3.534152 3.764827 4.273482 2.428413 2.494417 2.792574 1.406190 1.403074 2.423495 0.000000 5.621319 7.549733 7.435508 7.280811 3.008071 3.339138 5.567948 3.900599 1.478779 2.844971 4.318151 2.522163 3.072064 3.794239 5.283653 4.461149 4.987560 0.000000 6.484306 7.064689 7.273517 7.553086 4.067540 5.196548 3.960914 2.759993 1.474536 4.218980 2.996408 2.498409 3.757617 3.037047 5.196811 4.928390 4.384800 2.479146 0.000000 3.149720 1.413131 1.417045 1.416019 5.793337 5.544941 5.045732 5.977305 5.795799 5.039959 4.920733 4.419108 3.849917 3.818460 1.506671 2.569319 2.511161 6.769564 6.654534 0.000000 4.967451 2.317249 3.731949 3.745861 5.976219 6.151354 2.371039 3.769771 4.628940 5.365914 2.572500 3.465181 3.884942 2.149738 2.169260 3.422730 1.092822 5.913809 5.028648 2.715006 0.000000 5.106015 7.347652 7.205727 6.781860 3.079094 2.618083 5.908925 4.248906 2.138151 2.508751 4.628513 2.665487 2.830030 3.942514 5.054042 4.114877 4.958476 1.100255 3.410979 6.473600 5.927864 0.000000 6.649455 8.266200 8.360653 8.096112 4.081669 4.311336 5.761481 3.802561 2.100686 3.934020 4.522739 3.287716 4.058724 4.343761 6.109667 5.415320 5.639065 1.104534 2.599695 7.599866 6.463108 1.777795 0.000000 5.796261 8.155505 7.768082 7.834661 2.553064 3.352362 6.353566 4.849559 2.151387 2.821224 5.161391 3.171882 3.465020 4.530181 5.820530 4.855219 5.657365 1.105883 2.897411 7.281491 6.627293 1.800031 1.798461 0.000000 6.442150 6.513991 6.767912 7.283938 4.361768 5.672471 3.350084 2.845582 2.129999 4.560938 2.660249 2.623108 3.875842 2.749276 4.867415 4.828851 3.949403 3.411848 1.101768 6.233801 4.464831 4.250619 3.672402 3.766973 0.000000 6.956828 7.958496 7.942884 8.366203 3.991023 5.408383 4.993764 3.827005 2.098018 4.434748 4.089212 3.276962 4.313424 4.025195 5.998426 5.562927 5.319276 2.603385 1.105307 7.457479 6.012452 3.675911 2.680527 2.605815 1.786568 0.000000 7.262535 7.496754 7.980728 8.053749 5.033691 5.882522 3.866904 2.269278 2.146466 5.039652 2.931656 3.135952 4.498115 3.425725 5.781099 5.635155 4.814627 2.896832 1.105313 7.217462 5.321686 3.758969 2.604162 3.509779 1.792561 1.806030 0.000000 C9H7ClF3N3O4 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 0 306.56220959999985 AuxInfo=1/0/N:18,19,17,15,14,16,12,13,20,1,2,3,4,9,11,10,7,8,5,6/E:(1,2)(11,12,13)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.1,18.1,19.1,20.1/rA:27ClFFFO1O1O1O1NNNC3C3C3C3C3C3CCCHHHHHHH/rB:;;;;;;;;s5s6;s7s8;s9;s10s12;s11s12;;s1s13s15;s14s15;s9;s9;s2s3s4s15;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3884528 0.2700930 0.1727195 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= 49895 LenC2= 8314 LenP2D= 27070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1569.78205801789 -1569.87364986834 -0.091591850456 -1567.54934345234 2.324306415998 -1569.99649164671 -2.447148194370 -1569.65669379071 0.339797856007 -1570.33563623683 -0.678942446129 -1570.35533532094 -0.019699084109 -1570.36753672772 -0.012201406780 -1570.37510641030 -0.007569682576 -1570.37701352241 -0.001907112108 -1570.37720371113 -0.000190188725 -1570.37731614773 -0.000112436595 -1570.37738606195 -0.000069914220 -1570.37740291433 -0.000016852384 -1570.37740463053 -0.000001716195 -1570.37768396555 -0.000279335026 -1570.37768399000 -0.000000024447 -1570.37768331005 0.000000679945 -1570.37768411019 -0.000000800137 -1570.37768428891 -0.000000178722 -1570.37768429378 -0.000000004862 -1570.37768429385 -0.000000000071 -1570.37768429402 -0.000000000177 -1570.37768429404 -0.000000000015 -1570.37768429409 -0.000000000047 -1570.37768429 25 1.564459739100e+03 -7.353777535356e+03 2.392956067921e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 939524096 MDV= 632986736 LenX= 632986736 LenY= 632937011 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= 24753 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920905. 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= 24753 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= 1.34D-14 1.19D-09 XBig12= 6.82D+02 1.52D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.34D-14 1.19D-09 XBig12= 6.52D+02 6.20D+00. 81 vectors produced by pass 2 Test12= 1.34D-14 1.19D-09 XBig12= 1.38D+00 2.53D-01. 81 vectors produced by pass 3 Test12= 1.34D-14 1.19D-09 XBig12= 3.08D-03 5.50D-03. 75 vectors produced by pass 4 Test12= 1.34D-14 1.19D-09 XBig12= 1.15D-06 1.08D-04. 28 vectors produced by pass 5 Test12= 1.34D-14 1.19D-09 XBig12= 1.30D-10 1.19D-06. 3 vectors produced by pass 6 Test12= 1.34D-14 1.19D-09 XBig12= 4.04D-14 3.69D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.351 -6.250 188.745 -0.963 4.323 90.883 450.593 7.673 423.415 -0.752 35.564 233.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2027.200S 2017-10-10T05:40:51.000+02:00 -100.75418 -24.32568 -24.31870 -24.31827 -18.84352 -18.84333 -18.82383 -18.82170 -14.25205 -14.23551 -14.08854 -10.17779 -10.04044 -10.03687 -10.02140 -10.01134 -9.99126 -9.98136 -9.96612 -9.96327 -9.23300 -7.05956 -7.04494 -7.04383 -1.20767 -1.15275 -1.13246 -1.13198 -1.12653 -0.99716 -0.97610 -0.93294 -0.87914 -0.82888 -0.79688 -0.77606 -0.71173 -0.69973 -0.69124 -0.67128 -0.63024 -0.59106 -0.57201 -0.54947 -0.53936 -0.53371 -0.52352 -0.51773 -0.51022 -0.49295 -0.48784 -0.48559 -0.47811 -0.46453 -0.46049 -0.44738 -0.43959 -0.41396 -0.40829 -0.40461 -0.40347 -0.39912 -0.39435 -0.37961 -0.37803 -0.37430 -0.36909 -0.36020 -0.34597 -0.32183 -0.31860 -0.30287 -0.29267 -0.28989 -0.28824 -0.27990 -0.27109 -0.25842 -0.23410 -0.17165 -0.15972 -0.10937 -0.09913 -0.07095 -0.00604 0.00541 0.01697 0.03001 0.04081 0.05444 0.06148 0.06865 0.08165 0.10061 0.11245 0.11753 0.12070 0.12702 0.13115 0.13807 0.14414 0.16462 0.17547 0.18629 0.19907 0.20532 0.21144 0.21591 0.22029 0.22671 0.23051 0.23459 0.25242 0.27350 0.27871 0.28642 0.29269 0.29629 0.31824 0.32529 0.33140 0.33441 0.34548 0.35469 0.35864 0.38016 0.38931 0.39336 0.40110 0.41930 0.42565 0.42960 0.47465 0.48092 0.49356 0.49868 0.50579 0.51780 0.52722 0.53621 0.54972 0.57114 0.57966 0.59518 0.61109 0.61960 0.63240 0.64471 0.65515 0.68650 0.69470 0.71592 0.72205 0.73847 0.73858 0.75170 0.76215 0.76950 0.77418 0.78414 0.80530 0.83561 0.84001 0.84820 0.87450 0.88479 0.89494 0.92224 0.93126 0.94094 0.96299 0.97289 0.99034 1.00136 1.04221 1.06227 1.06364 1.07345 1.08417 1.09251 1.12119 1.12757 1.13952 1.15562 1.18092 1.22301 1.26416 1.29307 1.34965 1.36803 1.47799 1.56333 1.61945 1.67191 1.71214 1.77558 1.85171 2.17950 5.84883 5.86887 5.90088 8.83060 22.16195 22.37554 22.49651 22.52865 22.53636 22.54588 22.62172 22.65060 22.73626 31.28059 31.31839 31.49938 41.43408 41.44774 41.49143 41.52233 52.88807 52.91920 53.04780 217.74124 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 F F F O O O O N N N C C C C C C C C C H H H H H H H 0.094589 -0.156582 -0.149725 -0.148832 -0.164467 -0.149059 -0.187538 -0.202973 -0.141504 -0.021551 0.002273 0.278735 0.480195 0.294465 0.439137 -0.534633 -0.586459 -0.646469 -0.643126 0.270488 0.321466 0.259529 0.254424 0.264455 0.250175 0.243858 0.279131 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 20 Cl F F F O O O O N N N C C C C C C C C C 0.094589 -0.156582 -0.149725 -0.148832 -0.164467 -0.149059 -0.187538 -0.202973 -0.141504 -0.021551 0.002273 0.278735 0.480195 0.294465 0.439137 -0.534633 -0.264994 0.131939 0.130037 0.270488 0.00000 -1.71011966e+00 -4.24884222e-01 2.23065489e-01 2.07351460e+02 -6.25034342e+00 1.88744956e+02 -9.62930310e-01 4.32328781e+00 9.08832935e+01 -9.8956 -6.1423 -0.0015 -0.0013 0.0004 1.7794 34.8886 41.4665 59.8328 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 34.8861 41.4087 59.8291 66.6212 75.1027 102.3924 112.2546 128.5178 172.0884 178.3109 194.9536 210.9373 226.0914 237.9489 260.1637 264.0221 284.5053 288.3050 296.8775 313.7622 350.3569 377.7875 394.9287 413.8064 435.7809 467.9780 498.7294 534.2509 569.6924 601.9267 604.8248 649.7304 680.4228 685.9522 707.1458 715.9426 741.8159 772.1216 840.4104 879.2217 947.2628 967.5604 1001.3947 1026.1862 1062.3086 1073.7738 1090.2631 1125.8315 1129.9521 1174.5262 1191.4815 1204.3283 1221.2798 1266.6628 1335.1512 1359.8004 1369.3130 1379.3863 1407.5190 1429.3481 1437.0439 1466.4907 1468.5089 1479.8465 1489.5284 1512.6886 1545.6890 1608.4379 2978.1096 2984.5356 3065.5435 3068.0867 3105.1269 3121.1044 3186.0140 7.9105 14.7634 20.3024 6.5673 11.1883 9.5953 4.6107 13.7359 5.6396 5.5054 12.9708 1.7769 7.3398 2.3002 1.5723 3.0900 9.1413 4.2945 8.5508 8.8046 4.8330 6.8879 5.6643 7.6455 4.4654 8.7542 10.6064 7.1622 10.4149 8.9959 11.6128 8.5825 9.3943 10.6888 12.3236 9.0960 8.9698 10.2371 9.5463 11.1059 1.4961 3.9087 8.2466 12.2665 1.5486 9.7971 1.2239 1.7621 2.0727 2.1865 6.1380 4.0904 6.5113 3.6475 9.3746 7.8899 3.4939 10.7967 8.0118 1.2282 1.3894 1.1150 1.1079 1.1082 1.0851 3.4524 4.0227 7.9885 1.0341 1.0360 1.1013 1.1020 1.1008 1.0999 1.0918 0.0057 0.0149 0.0428 0.0172 0.0372 0.0593 0.0342 0.1337 0.0984 0.1031 0.2905 0.0466 0.2211 0.0767 0.0627 0.1269 0.4360 0.2103 0.4440 0.5107 0.3495 0.5792 0.5205 0.7713 0.4996 1.1296 1.5543 1.2044 1.9915 1.9204 2.5029 2.1347 2.5625 2.9633 3.6308 2.7470 2.9082 3.5958 3.9725 5.0583 0.7910 2.1560 4.8723 7.6107 1.0296 6.6554 0.8571 1.3159 1.5593 1.7772 5.1340 3.4955 5.7220 3.4480 9.8461 8.5956 3.8598 12.1035 9.3516 1.4784 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