Gaussian 09 GINC-KIMIK2078 CBGUSER 000254678 EM64L-G09RevD.01 14-Feb-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 208.51786099999993 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,12.1,13.4/rA:24ClP4OO1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:s1;s2;s2;s2;;s5s6;;s6s8;s7;s8s10;s6;s8;s9;s10;s11;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9843.inp" -scrdir="/scratch/" chk=000254678.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 000254678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 31 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 3 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 5 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 13 13 13 2 3 4 5 24 7 17 7 9 12 10 9 11 13 14 11 15 16 18 19 20 21 22 23 2.0112 1.6696 1.469 1.7305 0.9905 1.451 1.0416 1.4152 1.3998 1.4926 1.4051 1.4032 1.4038 1.4937 1.0887 1.3937 1.0926 1.0886 1.0984 1.1053 1.0987 1.0984 1.0985 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 7 7 7 9 5 5 6 9 9 11 6 6 8 7 7 11 8 8 10 6 6 6 18 18 19 8 8 8 21 21 22 2 2 2 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 24 7 17 17 9 12 12 6 10 10 11 13 13 8 14 14 11 15 15 10 16 16 18 19 20 19 20 20 21 22 23 22 23 23 99.1116 114.6252 100.6921 114.5635 103.1116 121.5394 117.1881 112.4914 117.2451 112.5152 118.7329 120.9523 120.3138 122.0619 117.4718 120.4238 119.5813 120.0948 120.3204 121.0147 119.4673 119.5177 119.9494 119.957 120.0935 120.2952 120.1443 119.5604 111.8996 111.6356 112.4733 107.6139 106.5844 106.2796 112.3057 112.4302 110.6681 106.8665 107.1775 107.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 1 3 3 4 4 2 2 17 17 9 9 12 12 7 7 12 12 7 7 7 9 9 9 5 5 6 6 11 11 13 13 9 9 13 13 9 9 9 11 11 11 7 7 15 15 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 11 24 24 24 7 17 7 17 7 17 6 10 6 10 5 10 5 10 8 14 8 14 18 19 20 18 19 20 11 15 11 15 6 14 6 14 10 16 10 16 21 22 23 21 22 23 8 16 8 16 105.2638 -17.2364 -151.4222 -178.7356 48.4698 79.1745 -53.6201 -50.8984 176.307 -96.9307 85.4355 38.1416 -139.4922 -177.3655 0.1998 2.9984 -179.4363 -0.5066 179.6937 179.1319 -0.6678 -63.9641 56.7198 176.089 116.4055 -122.9106 -3.5414 177.957 -2.1724 0.2825 -179.8469 0.3304 -179.87 179.6534 -0.547 0.1628 -179.9141 -179.1586 0.7646 33.919 154.4911 -85.8124 -146.7631 -26.191 93.5055 -0.4651 179.6113 179.6645 -0.2591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 144 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 24 24 24 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= 5886 NPrTT= 28745 LenC2= 5351 LenP2D= 17420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.67D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00364 0.00456 0.00512 0.00879 0.01368 0.01543 0.01573 0.01945 0.02052 0.02070 0.02086 0.02125 0.02312 0.02755 0.07007 0.07150 0.07259 0.07273 0.09711 0.09844 0.12772 0.13749 0.15245 0.15324 0.15932 0.15999 0.16002 0.16019 0.16031 0.16052 0.16195 0.16523 0.17262 0.17721 0.22637 0.23139 0.23519 0.24756 0.25026 0.25319 0.27596 0.30281 0.33074 0.33144 0.33314 0.33470 0.33648 0.33828 0.33856 0.33883 0.34018 0.34701 0.34979 0.34981 0.37656 0.40392 0.41223 0.41709 0.43565 0.44835 0.45260 0.46995 0.48551 0.57185 0.67158 RFO step: Lambda=-4.15771803D-07. 1 2 3 0.00161151 0.00000178 0.00000000 0.00000182 0.00000107 0.00000107 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 4.39172 3.25517 2.99387 3.23382 1.87183 2.70144 1.93555 2.69731 2.67220 2.87041 2.67810 2.67832 2.67975 2.86914 2.07394 2.66041 2.06888 2.07171 2.09334 2.09632 2.08293 2.08648 2.08689 2.09300 1.73338 1.93967 1.91562 2.09781 1.67082 2.06578 2.00394 2.22701 1.98740 2.04456 2.05815 2.11473 2.11027 2.06407 2.11406 2.10482 2.05658 2.11326 2.11317 2.13995 2.06566 2.07751 2.08998 2.09485 2.09835 2.11664 2.08812 2.07839 1.95130 1.96057 1.93250 1.88067 1.87171 1.86246 1.94855 1.94479 1.93909 1.88503 1.87258 1.87020 0.85862 -1.25692 2.79846 -1.60783 1.28999 2.89410 -0.49126 0.64355 -2.74180 2.67417 -0.49091 -0.21678 2.90133 3.10305 -0.01519 -0.02916 3.13578 0.02505 -3.12955 -3.12589 0.00269 -0.98789 1.12902 -3.07381 2.16336 -2.00292 0.07743 -3.11968 0.01697 -0.00211 3.13453 -0.01684 3.13785 3.10519 -0.02331 -0.00156 -3.13494 -3.12359 0.02621 0.47026 2.57968 -1.61939 -2.69153 -0.58211 1.50200 0.01074 -3.13902 -3.12589 0.00753 -0.00004 0.00018 -0.00032 0.00003 0.00012 0.00007 -0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 0.00004 -0.00014 -0.00004 0.00002 0.00005 -0.00005 0.00011 -0.00007 -0.00004 0.00000 0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00007 0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00009 0.00058 -0.00046 -0.00016 0.00013 0.00034 -0.00004 -0.00007 0.00011 0.00005 -0.00002 -0.00008 0.00002 0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00016 0.00022 -0.00036 -0.00077 0.00045 0.00027 -0.00057 0.00010 -0.00001 -0.00027 -0.00003 0.00018 -0.00014 -0.00032 0.00027 0.00005 -0.00005 0.00012 -0.00007 0.00003 -0.00012 0.00010 -0.00006 0.00012 -0.00006 0.00006 -0.00005 -0.00001 -0.00005 0.00010 -0.00008 -0.00005 0.00005 0.00003 0.00005 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00077 0.00080 0.00052 0.00175 0.00094 0.00147 0.00066 0.00195 0.00114 -0.00065 -0.00091 0.00014 -0.00011 -0.00051 -0.00026 -0.00057 -0.00032 0.00000 0.00020 0.00005 0.00026 0.00075 0.00072 0.00078 0.00070 0.00067 0.00072 0.00039 0.00036 0.00012 0.00010 0.00040 0.00020 0.00033 0.00013 -0.00054 -0.00010 -0.00048 -0.00004 -0.00075 -0.00078 -0.00078 -0.00082 -0.00085 -0.00085 0.00029 -0.00015 0.00032 -0.00012 -0.00023 0.00020 -0.00014 0.00015 0.00009 -0.00009 0.00002 0.00003 -0.00002 -0.00001 0.00006 -0.00003 0.00000 0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00038 -0.00001 -0.00053 0.00029 -0.00028 0.00012 -0.00010 0.00008 -0.00012 0.00013 -0.00001 0.00008 -0.00007 0.00033 -0.00026 -0.00007 0.00007 -0.00009 0.00002 0.00001 0.00013 -0.00014 0.00011 -0.00019 0.00008 -0.00011 0.00009 0.00002 0.00002 -0.00005 -0.00008 -0.00003 0.00007 0.00008 -0.00004 0.00000 -0.00004 0.00003 0.00005 0.00000 0.00087 0.00043 0.00032 0.00152 0.00202 0.00132 0.00181 0.00110 0.00159 0.00066 0.00026 0.00018 -0.00023 -0.00055 -0.00014 -0.00058 -0.00017 0.00013 -0.00006 0.00016 -0.00003 0.00042 0.00036 0.00038 0.00039 0.00033 0.00035 0.00054 0.00030 0.00013 -0.00011 -0.00011 0.00008 -0.00010 0.00008 0.00009 -0.00004 0.00009 -0.00004 -0.00207 -0.00206 -0.00208 -0.00207 -0.00205 -0.00208 -0.00010 0.00003 0.00013 0.00026 -0.00032 0.00078 -0.00060 -0.00001 0.00022 0.00025 -0.00002 -0.00004 0.00010 0.00004 0.00004 -0.00010 0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00054 0.00021 -0.00089 -0.00048 0.00017 0.00040 -0.00067 0.00019 -0.00011 -0.00013 -0.00004 0.00026 -0.00022 0.00001 0.00000 -0.00002 0.00002 0.00004 -0.00005 0.00004 0.00000 -0.00004 0.00005 -0.00007 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00005 -0.00016 -0.00008 0.00012 0.00011 0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00002 0.00164 0.00122 0.00085 0.00327 0.00296 0.00279 0.00248 0.00305 0.00274 0.00001 -0.00065 0.00033 -0.00034 -0.00106 -0.00040 -0.00115 -0.00049 0.00013 0.00014 0.00021 0.00023 0.00118 0.00109 0.00116 0.00109 0.00100 0.00107 0.00093 0.00067 0.00025 -0.00001 0.00029 0.00028 0.00023 0.00022 -0.00045 -0.00014 -0.00039 -0.00008 -0.00282 -0.00284 -0.00286 -0.00289 -0.00291 -0.00292 0.00019 -0.00012 0.00045 0.00014 4.39140 3.25595 2.99328 3.23381 1.87205 2.70170 1.93553 2.69727 2.67230 2.87046 2.67814 2.67822 2.67977 2.86919 2.07394 2.66039 2.06888 2.07170 2.09329 2.09631 2.08292 2.08646 2.08690 2.09300 1.73392 1.93987 1.91472 2.09732 1.67099 2.06618 2.00327 2.22719 1.98728 2.04442 2.05812 2.11498 2.11005 2.06408 2.11406 2.10479 2.05660 2.11330 2.11312 2.13999 2.06566 2.07747 2.09003 2.09478 2.09837 2.11659 2.08815 2.07841 1.95127 1.96062 1.93234 1.88059 1.87183 1.86257 1.94856 1.94476 1.93904 1.88502 1.87263 1.87022 0.86025 -1.25570 2.79931 -1.60456 1.29296 2.89689 -0.48878 0.64660 -2.73907 2.67418 -0.49156 -0.21645 2.90100 3.10199 -0.01559 -0.03031 3.13530 0.02517 -3.12941 -3.12568 0.00292 -0.98671 1.13011 -3.07266 2.16445 -2.00192 0.07850 -3.11875 0.01763 -0.00186 3.13452 -0.01654 3.13813 3.10542 -0.02309 -0.00202 -3.13508 -3.12398 0.02614 0.46744 2.57684 -1.62224 -2.69442 -0.58502 1.49908 0.01093 -3.13914 -3.12544 0.00767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000045 0.007116 0.001611 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.941932e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 5 5 6 6 6 7 8 8 8 9 10 10 11 12 12 12 13 13 13 2 3 4 5 24 7 17 7 9 12 10 9 11 13 14 11 15 16 18 19 20 21 22 23 2.324 1.7226 1.5843 1.7113 0.9905 1.4295 1.0242 1.4274 1.4141 1.519 1.4172 1.4173 1.4181 1.5183 1.0975 1.4078 1.0948 1.0963 1.1077 1.1093 1.1022 1.1041 1.1043 1.1076 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 1 3 3 4 2 2 2 7 7 7 9 5 5 6 9 9 11 6 6 8 7 7 11 8 8 10 6 6 6 18 18 19 8 8 8 21 21 22 2 2 2 2 2 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 3 4 5 4 5 5 24 7 17 17 9 12 12 6 10 10 11 13 13 8 14 14 11 15 15 10 16 16 18 19 20 19 20 20 21 22 23 22 23 23 99.3155 111.1349 109.7568 120.1955 95.7311 118.3604 114.8171 127.598 113.8696 117.1444 117.9236 121.1648 120.9094 118.2627 121.1265 120.597 117.8334 121.081 121.0759 122.61 118.3534 119.0325 119.7469 120.0261 120.2264 121.2748 119.6406 119.083 111.801 112.3324 110.7242 107.7543 107.2413 106.7109 111.6439 111.428 111.1015 108.004 107.2912 107.1543 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 1 3 3 4 4 2 2 17 17 9 9 12 12 7 7 12 12 7 7 7 9 9 9 5 5 6 6 11 11 13 13 9 9 13 13 9 9 9 11 11 11 7 7 15 2 2 2 2 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 11 11 11 24 24 24 7 17 7 17 7 17 6 10 6 10 5 10 5 10 8 14 8 14 18 19 20 18 19 20 11 15 11 15 6 14 6 14 10 16 10 16 21 22 23 21 22 23 8 16 8 49.1951 -72.0162 160.3402 -92.1221 73.9112 165.8197 -28.1471 36.873 -157.0938 153.2184 -28.1271 -12.4204 166.2341 177.7919 -0.8701 -1.671 179.667 1.4351 -179.3101 -179.1006 0.1543 -56.6018 64.6881 -176.1166 123.9513 -114.7588 4.4365 -178.7443 0.9721 -0.121 179.5953 -0.9647 179.7853 177.9144 -1.3356 -0.0896 -179.6189 -178.9687 1.5019 26.9441 147.8049 -92.7842 -154.2132 -33.3524 86.0585 0.6152 -179.8528 -179.1006 -DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.51786099999993 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-0.00568 0.01573 0.00703 -0.00449 -0.02231 0.03934 0.00322 -0.04909 0.23586 0.02198 0.22807 -0.42867 0.73933 -0.95649 0.37220 0.85244 -0.20698 0.16112 -0.20335 -0.06048 0.04798 0.00234 -0.00229 0.01186 -0.02967 0.00445 0.01021 0.12585 0.07166 -0.01799 0.00619 0.15965 0.14493 -0.03704 -0.06906 -0.07619 -0.01359 -0.01849 0.09967 0.11798 0.11347 0.04858 0.20360 0.02612 0.00008 -0.11046 -0.14739 -0.08162 -0.11030 -0.12029 -0.06171 0.02950 0.11206 -0.16948 0.00487 -0.05952 0.17629 0.07712 -0.24932 0.01696 -0.07249 0.05816 0.10475 0.30183 0.02044 -0.16120 0.17847 0.11791 0.15237 0.48090 0.72809 -0.11234 0.21193 -0.83291 1.61888 -0.28849 0.39138 -0.05660 0.09248 0.01806 -0.02809 -0.06376 0.03481 0.06574 0.16173 0.11322 -0.05299 -0.06151 0.04452 0.09894 0.00751 0.00456 0.01809 0.00046 0.05888 -0.02886 0.04470 -0.14798 0.02926 -0.11354 -0.03176 -0.01020 0.01323 0.06860 -0.16275 0.05988 0.01197 -0.00884 -0.00573 0.00248 -0.00882 0.00689 0.00620 -0.00582 -0.00076 -0.02802 -0.00131 -0.03529 0.01206 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 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0.74385 1.22400 0.97421 1.01173 1.08697 0.92074 1.78940 1.80033 1.79940 0.22762 0.22726 0.22729 0.76132 0.89489 0.88366 0.70228 0.94102 0.90780 0.74223 1.22734 0.95296 1.02797 1.03588 0.29317 1.83060 1.83424 1.83087 0.16355 0.16442 0.16493 0.59582 0.60226 0.58012 0.36463 0.21960 0.34870 1.13229 0.85957 0.92987 0.93595 1.29929 1.16391 1.00860 0.56696 0.49921 0.26671 1.13256 0.85910 0.96251 0.98612 1.18124 1.04090 1.17020 0.44553 0.31451 0.44625 1.15932 0.83094 0.81718 0.87237 0.93461 1.04812 1.08576 0.17220 0.36187 0.42905 1.17437 0.81388 0.75911 0.35422 0.91991 0.89003 0.78790 -0.14502 -0.07210 0.11642 1.17434 0.81394 0.75110 0.40055 0.79324 0.93176 0.85927 -0.04382 0.01401 0.13136 1.17439 0.81401 0.76154 0.35433 0.90253 0.90246 0.78604 -0.10655 -0.19032 0.10798 1.17434 0.81395 0.74981 0.55607 0.91408 0.90914 0.81471 0.18801 0.21008 0.25770 1.17439 0.81398 0.75806 0.51845 0.92602 0.90684 0.78815 0.08117 0.10981 0.21723 1.17435 0.81405 0.75160 0.53993 0.91270 0.91720 0.80369 0.09216 0.19160 0.21871 1.17413 0.81428 0.71947 0.74735 0.94801 0.88587 0.92367 0.26712 0.16473 0.23136 1.17416 0.81430 0.72452 0.72306 0.88861 0.93459 0.92811 0.15503 0.24825 0.23289 0.52001 0.23405 0.51330 0.22586 0.51897 0.23908 0.47783 0.18107 0.51286 0.26362 0.50195 0.20212 0.51325 0.25074 0.51246 0.26030 0.51253 0.25865 0.50941 0.25298 0.46339 0.13145 -2.8680 -2.4481 0.9812 3.8963 -92.4949 -91.7205 -87.2741 -5.8719 2.3616 -2.9539 -1.9984 -1.2240 3.2223 -5.8719 2.3616 -2.9539 -180.2260 -4.2278 30.7286 -62.6947 -2.0933 19.3137 -22.8340 -4.8973 -12.5510 1.8592 -3770.2770 -756.8993 -317.5767 106.6940 17.2658 100.3123 46.0575 36.2890 53.3381 -770.5376 -643.1095 -183.8696 1.8557 -31.2472 35.2487 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.51786099999993 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,5,3,4,2;1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;/rA:24Cl0POO1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;;s6s8;s7;s8s10;s6;s8;s9;s10;s11;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323999 0.000000 3.108728 1.722560 0.000000 3.250548 1.584290 2.867460 0.000000 3.319346 1.711262 2.546440 2.830911 0.000000 5.056635 4.047417 4.942602 4.846993 2.452206 0.000000 4.195301 2.820833 3.946819 3.439345 1.429543 1.427355 0.000000 6.582360 5.508923 6.774803 5.651248 4.276396 2.483647 2.847261 0.000000 6.184417 5.225201 6.269264 5.759698 3.734143 1.414068 2.434608 1.417305 0.000000 4.733103 3.269340 4.667890 3.201547 2.479223 2.470831 1.417190 2.462865 2.811117 0.000000 5.920508 4.661217 6.061964 4.493210 3.759203 2.842239 2.443415 1.418065 2.428260 1.407826 0.000000 5.213021 4.498006 4.958735 5.654961 2.890854 1.518958 2.566819 3.871149 2.552157 3.867979 4.361150 0.000000 7.969277 6.992135 8.289170 7.020306 5.794550 3.871154 4.365342 1.518285 2.556511 3.855904 2.557101 5.105306 0.000000 6.980119 6.169620 7.099250 6.812141 4.610897 2.162887 3.426154 2.173238 1.097480 3.908587 3.423822 2.736415 2.755008 0.000000 4.537571 2.917813 4.386638 2.368986 2.718093 3.461433 2.181697 3.452585 3.905857 1.094806 2.175409 4.746641 4.731485 5.003309 0.000000 6.552319 5.293674 6.761406 4.810472 4.640069 3.938505 3.432157 2.179562 3.426663 2.164319 1.096302 5.457427 2.766024 4.336089 2.491897 0.000000 3.605746 2.322936 2.502707 3.675754 1.024248 2.606154 2.104452 4.818271 4.004820 3.371091 4.537961 2.470086 6.313882 4.704086 3.717103 5.494126 0.000000 4.465447 4.202019 4.624206 5.517386 2.851415 2.187268 2.879284 4.542704 3.313895 4.222876 4.881691 1.107750 5.810904 3.547249 4.980470 5.956607 2.343472 0.000000 5.557037 4.552936 4.663954 5.757497 2.942589 2.195080 2.941219 4.518563 3.267992 4.271254 4.896638 1.109324 5.774678 3.462262 5.044139 5.973119 2.280224 1.790853 0.000000 6.142068 5.579225 6.043359 6.701805 3.976835 2.169585 3.475215 4.058785 2.643105 4.639552 4.856890 1.102240 5.040495 2.363091 5.609721 5.933902 3.563836 1.779282 1.774462 0.000000 8.636276 7.643063 8.805174 7.819539 6.284257 4.115550 4.885327 2.181941 2.714106 4.619476 3.440244 5.120334 1.104115 2.492764 5.571594 3.775642 6.656521 5.927745 5.732864 4.846825 0.000000 8.530053 7.375841 8.693072 7.187345 6.292632 4.624574 4.886357 2.179414 3.417997 4.119364 2.736456 5.948921 1.104335 3.731856 4.825533 2.549066 6.897759 6.688297 6.513879 5.974234 1.786719 0.000000 8.039985 7.354174 8.757999 7.370438 6.270600 4.378340 4.862843 2.177780 3.111053 4.335203 3.063905 5.562019 1.107570 3.230898 5.162052 3.160363 6.818140 6.114009 6.372361 5.448426 1.781217 1.779827 0.000000 3.113786 2.319625 0.990529 3.246249 3.452982 5.851788 4.842387 7.661386 7.180242 5.492276 6.896387 5.820963 9.171479 8.010248 5.110802 7.542878 3.409409 5.372845 5.551444 6.890512 9.723237 9.570569 9.588591 0.000000 1.1144277 0.3120825 0.2884165 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= 162 163 163 163 163 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 28745 LenC2= 5282 LenP2D= 17038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.66D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 161 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1316.60386294923 -1313.82761700195 2.776245947287 -1316.83320856624 -3.005591564291 -1317.01410901545 -0.180900449218 -1317.09408458877 -0.079975573318 -1317.10545587000 -0.011371281224 -1317.10624080700 -0.000784937002 -1317.10638215293 -0.000141345927 -1317.10638793900 -0.000005786073 -1317.10638946462 -0.000001525620 -1317.10646936642 -0.000079901802 -1317.10646968906 -0.000000322640 -1317.10646956451 0.000000124547 -1317.10646975295 -0.000000188436 -1317.10646976057 -0.000000007616 -1317.10646976105 -0.000000000482 -1317.10646976114 -0.000000000097 -1317.10646976120 -0.000000000051 -1317.10646976 18 1.313373741391e+03 -5.171452878281e+03 1.509406119513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12836331e+00 -9.63150296e-01 3.86035025e-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 17 15 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.071161105 -0.019894925 -0.035881467 -0.034498142 -0.087298126 -0.034843288 -0.007771225 -0.020883653 0.033165923 -0.011128805 0.124678836 0.038849047 -0.011523815 -0.009905662 0.005974835 0.003472608 -0.003171404 0.000459665 -0.002866690 0.004887317 -0.011456359 -0.006033114 0.002597681 0.002411084 -0.000424994 0.002297933 -0.000965561 0.006991491 0.003177959 -0.003403256 -0.001560098 0.005177098 0.000084196 0.005423924 -0.010996561 0.008759043 -0.011697888 0.003485816 0.001985747 -0.002763835 -0.003505772 0.002702688 0.002345151 -0.000896909 -0.000768392 -0.002445451 0.004242361 -0.000791364 0.006774360 0.011696127 0.002962801 0.003043183 -0.004504170 -0.004587087 0.002015125 0.000531499 -0.002548886 -0.004611766 -0.000245039 -0.000386289 -0.001118396 -0.002959692 0.002995920 0.000374075 0.003827050 -0.000758990 -0.003819854 -0.001237591 -0.002977256 0.000663052 -0.001100174 -0.000982754 0.124678836 0.022647435 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1317.15475156380 -1317.15480123866 -0.000049674862 -1317.15478625861 0.000014980049 -1317.15480218660 -0.000015927992 -1317.15480282394 -0.000000637334 -1317.15480286744 -0.000000043508 -1317.15480287159 -0.000000004150 -1317.15480287167 -0.000000000079 -1317.15480287171 -0.000000000035 -1317.15480287171 -0.000000000001 -1317.15480287 10 1.312223020947e+03 -5.082363606978e+03 1.465594977415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692544 -76.529446 -18.824275 -18.778450 -14.060714 -9.965674 -9.930531 -9.921240 -9.912564 -9.911177 -9.910949 -9.909490 -9.897227 -9.170688 -6.995232 -6.983817 -6.983421 -6.499333 -4.716289 -4.715105 -4.714817 -0.988241 -0.918854 -0.876052 -0.785043 -0.735978 -0.718938 -0.699481 -0.640040 -0.637411 -0.596147 -0.556572 -0.532978 -0.507293 -0.483500 -0.452349 -0.424559 -0.415486 -0.400358 -0.391507 -0.387011 -0.377767 -0.375425 -0.363596 -0.359559 -0.343768 -0.336478 -0.319292 -0.310115 -0.308802 -0.287575 -0.280794 -0.277252 -0.265479 -0.259272 -0.229638 -0.203283 -0.125365 -0.046017 -0.041947 -0.023241 0.003689 0.040642 0.057367 0.061464 0.085835 0.093995 0.096207 0.109623 0.132625 0.137914 0.147232 0.155505 0.159333 0.166760 0.176245 0.190492 0.200471 0.216086 0.229074 0.232460 0.251462 0.257744 0.285787 0.289938 0.306344 0.311495 0.322649 0.341609 0.350395 0.356686 0.366579 0.376641 0.379521 0.389745 0.393358 0.406824 0.414186 0.417259 0.437042 0.443021 0.448968 0.471029 0.491299 0.496405 0.520437 0.536672 0.549472 0.582118 0.593965 0.612305 0.622373 0.623945 0.669665 0.677808 0.694918 0.702249 0.714243 0.727296 0.737614 0.772893 0.791585 0.798900 0.832575 0.838309 0.856768 0.892530 0.902105 0.946230 0.977717 1.001665 1.023860 1.044459 1.053267 1.064771 1.071820 1.086576 1.108403 1.176445 1.217486 1.243732 1.290858 1.299516 1.381604 1.410734 1.438547 1.533386 4.569562 4.644177 4.682676 5.880420 5.884856 5.910843 6.162161 8.582925 22.288450 22.532048 22.578108 22.616062 22.625302 22.661927 22.705156 22.786543 31.468851 41.381773 41.445260 166.510730 217.444634 137.017204 106.133279 29.118048 29.118591 22.045474 15.956553 15.955406 15.956397 15.955993 15.954018 15.954335 15.954877 15.956108 21.398848 20.481428 20.497118 20.497692 15.608328 14.672149 14.675645 14.676918 2.593486 2.734309 2.074232 1.568178 2.957729 1.616643 1.610167 1.755006 1.471024 1.921456 1.502083 1.619491 1.679231 1.534494 1.969934 1.439093 1.403638 1.389264 1.340771 1.738627 1.239223 0.936978 1.317855 2.097602 1.242532 1.296811 1.533315 1.641104 2.038445 1.508378 2.235040 2.156861 2.332635 2.351469 1.163868 1.516130 3.168904 1.602178 1.776341 2.110049 2.367223 2.135241 2.062160 1.452441 1.445935 1.355669 1.131915 1.224590 0.969622 1.251770 1.078089 1.095188 0.964397 1.227006 1.160397 1.932502 1.655364 1.147185 1.341995 1.329139 1.272293 1.154489 1.677777 1.537936 1.206581 1.528869 2.015863 1.724478 2.001547 1.722001 1.575727 2.192653 1.937065 2.004428 2.097340 2.315316 2.156919 1.845540 2.456120 2.427517 1.992274 1.991089 2.406279 2.040835 2.300514 2.120184 2.344335 2.717073 2.727974 2.522424 2.587933 3.463552 2.442610 2.566851 3.102357 3.008624 2.418468 2.337240 2.585496 2.824961 2.662204 2.605947 3.002646 2.992862 3.106999 3.107883 2.953571 2.923940 3.020583 2.870287 2.859179 2.841326 2.673830 2.751729 2.681456 2.683404 2.775107 2.927641 2.872845 2.795193 2.697890 2.885415 3.775252 3.750077 3.657977 4.711838 11.434690 11.504824 11.517156 16.522548 16.519883 16.562731 25.387006 34.718747 57.411471 57.414795 57.408563 57.395084 57.398630 57.386769 57.395733 57.383376 80.071898 105.857244 105.850953 431.370158 561.617881 1.312223020947D+03 PT3962.600S 2018-02-14T01:24:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl P O O N C C C C C C C C H H H H H H H H H H H -0.123754 1.020685 -0.662357 -0.538918 -0.711428 0.401270 0.174251 0.493589 -0.587880 -0.294093 -0.415997 -0.875991 -0.823527 0.245945 0.260839 0.241957 0.341107 0.223515 0.295927 0.236016 0.227240 0.228823 0.237614 0.405167 0.00000 -9.96567 -9.93053 -9.92124 -9.91256 -9.91118 -9.91095 -9.90949 -9.89723 -9.17069 -6.99523 -6.98382 -6.98342 -6.49933 -4.71629 -4.71511 -4.71482 -0.98824 -0.91885 -0.87605 -0.78504 -0.73598 -0.71894 -0.69948 -0.64004 -0.63741 -0.59615 -0.55657 -0.53298 -0.50729 -0.48350 -0.45235 -0.42456 -0.41549 -0.40036 -0.39151 -0.38701 -0.37777 -0.37543 -0.36360 -0.35956 -0.34377 -0.33648 -0.31929 -0.31012 -0.30880 -0.28758 -0.28079 -0.27725 -0.26548 -0.25927 -0.22964 -0.20328 -0.12536 -0.04602 -0.04195 -0.02324 0.00369 0.04064 0.05737 0.06146 0.08584 0.09399 0.09621 0.10962 0.13263 0.13791 0.14723 0.15550 0.15933 0.16676 0.17624 0.19049 0.20047 0.21609 0.22907 0.23246 0.25146 0.25774 0.28579 0.28994 0.30634 0.31150 0.32265 0.34161 0.35039 0.35669 0.36658 0.37664 0.37952 0.38975 0.39336 0.40682 0.41419 0.41726 0.43704 0.44302 0.44897 0.47103 0.49130 0.49640 0.52044 0.53667 0.54947 0.58212 0.59396 0.61231 0.62237 0.62394 0.66967 0.67781 0.69492 0.70225 0.71424 0.72730 0.73761 0.77289 0.79159 0.79890 0.83258 0.83831 0.85677 0.89253 0.90210 0.94623 0.97772 1.00166 1.02386 1.04446 1.05327 1.06477 1.07182 1.08658 1.10840 1.17645 1.21749 1.24373 1.29086 1.29952 1.38160 1.41073 1.43855 1.53339 4.56956 4.64418 4.68268 5.88042 5.88486 5.91084 6.16216 8.58293 22.28845 22.53205 22.57811 22.61606 22.62530 22.66193 22.70516 22.78654 31.46885 41.38177 41.44526 166.51073 217.44463 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69254 -76.52945 -18.82428 -18.77845 -14.06071 -9.96567 -9.93053 -9.92124 -9.91256 -9.91118 -9.91095 -9.90949 -9.89723 -9.17069 -6.99523 -6.98382 -6.98342 -6.49933 -4.71629 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-0.39474 0.07559 1.32916 0.24106 -0.27802 0.03266 0.04600 -0.11976 -0.09159 -0.07819 0.08643 0.12042 -0.05684 0.06918 0.00900 -0.00942 -0.23242 0.09391 -0.13379 -0.13075 0.22999 0.02959 0.06488 0.07268 0.01385 -0.17711 0.05928 -0.02837 -0.00570 -0.00346 -0.07118 0.00846 -0.00584 0.00349 -0.00175 -0.00045 -0.00251 -0.00065 -0.00080 0.00170 0.00931 -0.05515 -0.00215 -0.01621 0.00186 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74386 1.22399 0.97440 1.01279 1.08276 0.93660 1.79887 1.79904 1.78847 0.22881 0.22861 0.22969 0.85981 0.86393 0.72385 0.97795 0.97173 0.78004 0.74229 1.22726 0.95454 1.02751 1.03369 0.37204 1.82865 1.83160 1.82822 0.16634 0.16476 0.16605 0.53679 0.57863 0.53440 0.32522 0.19443 0.35792 1.13239 0.85950 0.93885 0.95706 1.01829 1.24159 1.17105 0.30419 0.54635 0.49698 1.13277 0.85899 0.97410 1.00488 1.19531 0.92285 1.17949 0.48348 0.31616 0.47733 1.15916 0.83116 0.80401 0.88195 0.94415 1.03051 1.13386 0.21513 0.37897 0.47864 1.17437 0.81397 0.75418 0.37952 0.91453 0.88355 0.78807 -0.09820 -0.14905 0.21127 1.17438 0.81400 0.76015 0.35549 0.78586 0.94849 0.83373 -0.09477 -0.15321 0.18545 1.17442 0.81406 0.75861 0.37736 0.89889 0.91236 0.76113 -0.12923 -0.23421 0.19674 1.17438 0.81398 0.75011 0.56911 0.91269 0.92401 0.77938 0.18404 0.20764 0.25201 1.17434 0.81406 0.75105 0.54872 0.93780 0.91325 0.77759 0.13727 0.08205 0.23825 1.17439 0.81405 0.75130 0.56401 0.90912 0.93374 0.76916 0.07046 0.16379 0.24325 1.17418 0.81432 0.72013 0.74504 0.93588 0.87746 0.92092 0.28417 0.15963 0.21228 1.17419 0.81433 0.72337 0.73132 0.87414 0.93312 0.92485 0.15561 0.24759 0.23116 0.51652 0.24777 0.50779 0.20299 0.51526 0.24816 0.48168 0.12724 0.50635 0.25419 0.50740 0.26280 0.51026 0.24402 0.51044 0.26514 0.50963 0.26293 0.50658 0.25522 0.46634 0.12592 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 Cl P O O N C C C C C C C C H H H H H H H H H H H -0.225195 1.129650 -0.666250 -0.545367 -0.857563 0.327790 0.390431 0.469871 -0.567357 -0.374380 -0.393281 -0.844017 -0.809677 0.235709 0.289215 0.236576 0.391081 0.239457 0.229794 0.245716 0.224423 0.227441 0.238192 0.407740 0.00000 -8.25691051e-01 -1.20689060e+00 5.85658706e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0987 -3.0676 1.4886 4.0038 -79.3313 -90.3822 -99.6830 -6.4144 7.5896 -2.3600 10.4675 -0.5834 -9.8842 -6.4144 7.5896 -2.3600 -75.0445 -29.9314 36.4682 -64.8217 -16.2841 31.8650 -48.2432 -4.7422 14.4717 1.3034 -3300.2093 -872.2791 -502.1336 -16.7697 240.2149 -21.0033 21.8203 104.4553 27.4671 -815.0240 -789.2381 -232.0093 1.5831 34.6119 12.2889 0 -1317.1548029 4.674E-9 7.188E-5 7.782356,-0.4337166,-7.3486394,-4.768974,5.6426888,-1.7545948 C01 [X(C8H11Cl1N1O2P1)] -0.8256911 -1.2068906 0.5856587 @ -0.000065413 -0.000014882 0.000022785 -0.000022097 0.000408015 -0.000115559 -0.000003025 -0.000087946 0.000188576 0.000033026 -0.000317041 0.000020271 0.000010723 -0.000015135 -0.000019844 0.000031258 0.000032648 0.000021982 -0.000024903 -0.000050605 -0.000053127 0.000035875 -0.000024833 0.000021282 -0.000008049 0.000019768 0.000010807 -0.000068775 0.000023287 -0.000018671 -0.000001661 0.000010668 -0.000037515 -0.000018433 -0.000050502 -0.000014950 -0.000031992 -0.000000990 0.000011812 -0.000011373 0.000010696 0.000002789 0.000006469 -0.000011927 0.000002262 0.000006350 -0.000004246 0.000004245 0.000014812 0.000019504 0.000001905 -0.000004564 0.000008941 0.000019734 0.000014355 0.000005420 -0.000010203 -0.000010263 0.000018276 0.000001960 0.000004284 0.000000063 -0.000012389 -0.000002148 -0.000004288 0.000013906 0.000011025 0.000015498 -0.000002495 0.000104520 0.000009613 -0.000059565 208.51786099999993 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,5,3,4,2;1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;/rA:24Cl0POO1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;;s6s8;s7;s8s10;s6;s8;s9;s10;s11;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000254678 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11ClNO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.51786099999993 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,5,3,4,2;1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;/rA:24Cl0POO1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;;s6s8;s7;s8s10;s6;s8;s9;s10;s11;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11102.inp" -scrdir="/scratch/" chk=000254678-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 000254678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 31 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 3 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000393 0.000075 0.166922 0.035109 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.471234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.3907901378 168 380 168 57 57 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 24 24 24 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 0 208.51786099999993 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,5,3,4,2;1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;/rA:24Cl0POO1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;;s6s8;s7;s8s10;s6;s8;s9;s10;s11;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324000 0.000000 3.108728 1.722560 0.000000 3.250549 1.584289 2.867460 0.000000 3.319346 1.711262 2.546440 2.830911 0.000000 5.056636 4.047417 4.942602 4.846994 2.452206 0.000000 4.195301 2.820833 3.946819 3.439346 1.429543 1.427355 0.000000 6.582360 5.508923 6.774802 5.651248 4.276396 2.483647 2.847261 0.000000 6.184416 5.225201 6.269263 5.759699 3.734142 1.414067 2.434607 1.417305 0.000000 4.733103 3.269340 4.667890 3.201548 2.479223 2.470831 1.417191 2.462865 2.811117 0.000000 5.920509 4.661217 6.061964 4.493211 3.759203 2.842239 2.443415 1.418065 2.428260 1.407827 0.000000 5.213022 4.498006 4.958735 5.654962 2.890854 1.518957 2.566819 3.871148 2.552156 3.867979 4.361150 0.000000 7.969277 6.992134 8.289170 7.020306 5.794550 3.871153 4.365342 1.518285 2.556510 3.855903 2.557101 5.105306 0.000000 6.980118 6.169619 7.099250 6.812141 4.610896 2.162886 3.426153 2.173238 1.097480 3.908586 3.423821 2.736415 2.755007 0.000000 4.537572 2.917812 4.386638 2.368986 2.718093 3.461433 2.181697 3.452585 3.905857 1.094806 2.175410 4.746642 4.731485 5.003308 0.000000 6.552319 5.293674 6.761406 4.810472 4.640069 3.938506 3.432157 2.179563 3.426664 2.164319 1.096302 5.457428 2.766024 4.336088 2.491897 0.000000 3.605746 2.322935 2.502707 3.675754 1.024247 2.606154 2.104452 4.818270 4.004819 3.371091 4.537960 2.470087 6.313881 4.704085 3.717102 5.494126 0.000000 4.465447 4.202019 4.624206 5.517386 2.851415 2.187268 2.879284 4.542704 3.313894 4.222876 4.881692 1.107750 5.810903 3.547249 4.980470 5.956608 2.343472 0.000000 5.557037 4.552936 4.663954 5.757498 2.942589 2.195080 2.941219 4.518563 3.267992 4.271255 4.896639 1.109324 5.774678 3.462262 5.044140 5.973119 2.280224 1.790852 0.000000 6.142068 5.579225 6.043359 6.701806 3.976835 2.169585 3.475216 4.058785 2.643105 4.639553 4.856890 1.102240 5.040495 2.363091 5.609721 5.933902 3.563837 1.779282 1.774461 0.000000 8.636276 7.643063 8.805174 7.819540 6.284257 4.115550 4.885327 2.181941 2.714106 4.619476 3.440244 5.120334 1.104115 2.492764 5.571594 3.775642 6.656520 5.927745 5.732864 4.846825 0.000000 8.530053 7.375841 8.693072 7.187346 6.292632 4.624575 4.886358 2.179414 3.417998 4.119364 2.736456 5.948921 1.104336 3.731857 4.825533 2.549066 6.897759 6.688297 6.513880 5.974235 1.786720 0.000000 8.039985 7.354173 8.757998 7.370439 6.270600 4.378340 4.862843 2.177781 3.111053 4.335203 3.063905 5.562019 1.107571 3.230898 5.162052 3.160364 6.818139 6.114008 6.372361 5.448426 1.781217 1.779827 0.000000 3.113786 2.319626 0.990529 3.246249 3.452982 5.851788 4.842387 7.661385 7.180241 5.492276 6.896387 5.820963 9.171478 8.010247 5.110802 7.542878 3.409409 5.372845 5.551443 6.890513 9.723237 9.570569 9.588591 0.000000 C8H11ClNO2P 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 0 208.51786099999993 AuxInfo=1/0/N:13,12,11,10,9,8,6,7,5,3,4,2;1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1;/rA:24Cl0POO1NC3C3C3C3C3C3CCHHHHHHHHHHH/rB:;s2;s2;s2;;s5s6;;s6s8;s7;s8s10;s6;s8;s9;s10;s11;s5;s12;s12;s12;s13;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.1144274 0.3120825 0.2884165 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= 5886 NPrTT= 28745 LenC2= 5282 LenP2D= 17038. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.66D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 162 162 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1316.64903488588 -1316.11433545833 0.534699427554 -1316.61056466467 -0.496229206342 -1315.97714638919 0.633418275477 -1317.14043492163 -1.163288532438 -1317.12823064081 0.012204280819 -1317.13965986013 -0.011429219321 -1317.15456546234 -0.014905602205 -1317.15468707792 -0.000121615582 -1317.15471021503 -0.000023137108 -1317.15471137897 -0.000001163944 -1317.15481187719 -0.000100498221 -1317.15481167213 0.000000205061 -1317.15481195774 -0.000000285607 -1317.15481224515 -0.000000287416 -1317.15481232243 -0.000000077280 -1317.15481232531 -0.000000002879 -1317.15481232532 -0.000000000009 -1317.15481232532 0.000000000007 -1317.15481232535 -0.000000000031 -1317.15481233 20 1.312222996800e+03 -5.082363533965e+03 1.465594934702e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190885. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.44D-15 1.33D-09 XBig12= 6.33D+02 1.91D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.44D-15 1.33D-09 XBig12= 1.19D+02 1.86D+00. 72 vectors produced by pass 2 Test12= 8.44D-15 1.33D-09 XBig12= 6.21D-01 2.59D-01. 72 vectors produced by pass 3 Test12= 8.44D-15 1.33D-09 XBig12= 4.90D-04 3.38D-03. 52 vectors produced by pass 4 Test12= 8.44D-15 1.33D-09 XBig12= 1.35D-07 3.92D-05. 7 vectors produced by pass 5 Test12= 8.44D-15 1.33D-09 XBig12= 1.13D-11 4.32D-07. 3 vectors produced by pass 6 Test12= 8.44D-15 1.33D-09 XBig12= 2.67D-15 5.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 350 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.167 6.866 131.492 2.187 2.470 95.357 381.554 16.197 288.564 18.936 17.421 193.154 (Enter /mnt/data/applications/G09/g09/l716.exe) PT909.300S 2018-02-14T01:28:08.000+01:00 -100.69255 -76.52944 -18.82427 -18.77845 -14.06071 -9.96567 -9.93053 -9.92124 -9.91256 -9.91118 -9.91095 -9.90949 -9.89723 -9.17069 -6.99523 -6.98382 -6.98343 -6.49933 -4.71629 -4.71510 -4.71481 -0.98824 -0.91885 -0.87605 -0.78504 -0.73598 -0.71894 -0.69948 -0.64004 -0.63741 -0.59615 -0.55657 -0.53298 -0.50729 -0.48350 -0.45235 -0.42456 -0.41549 -0.40036 -0.39151 -0.38701 -0.37777 -0.37543 -0.36360 -0.35956 -0.34377 -0.33648 -0.31929 -0.31012 -0.30880 -0.28757 -0.28080 -0.27725 -0.26548 -0.25928 -0.22964 -0.20328 -0.12537 -0.04602 -0.04195 -0.02325 0.00369 0.04065 0.05737 0.06146 0.08583 0.09399 0.09621 0.10962 0.13263 0.13792 0.14722 0.15551 0.15934 0.16676 0.17624 0.19050 0.20046 0.21608 0.22908 0.23246 0.25147 0.25775 0.28578 0.28988 0.30636 0.31150 0.32265 0.34162 0.35037 0.35668 0.36659 0.37664 0.37950 0.38974 0.39337 0.40684 0.41417 0.41726 0.43705 0.44303 0.44900 0.47102 0.49131 0.49640 0.52043 0.53670 0.54947 0.58212 0.59397 0.61231 0.62238 0.62394 0.66966 0.67782 0.69491 0.70219 0.71427 0.72730 0.73759 0.77289 0.79156 0.79890 0.83257 0.83831 0.85676 0.89253 0.90210 0.94621 0.97771 1.00165 1.02388 1.04445 1.05328 1.06477 1.07181 1.08656 1.10841 1.17640 1.21747 1.24372 1.29086 1.29951 1.38160 1.41075 1.43854 1.53339 4.56954 4.64418 4.68268 5.88041 5.88481 5.91083 6.16216 8.58291 22.28845 22.53205 22.57810 22.61606 22.62530 22.66193 22.70515 22.78654 31.46885 41.38177 41.44526 166.51073 217.44463 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 Cl P O O N C C C C C C C C H H H H H H H H H H H -0.225222 1.129643 -0.666259 -0.545343 -0.857622 0.327750 0.390535 0.469962 -0.567359 -0.374468 -0.393349 -0.843994 -0.809690 0.235713 0.289289 0.236574 0.391084 0.239459 0.229785 0.245713 0.224429 0.227436 0.238189 0.407747 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl P O O N C C C C C C C C -0.225222 1.129643 -0.258512 -0.545343 -0.466538 0.327750 0.390535 0.469962 -0.331646 -0.085179 -0.156775 -0.129037 -0.119637 0.00000 -8.24561669e-01 1.28774810e+00 -3.78525714e-01 2.14166822e+02 6.86621935e+00 1.31491867e+02 2.18684778e+00 2.46966224e+00 9.53574400e+01 -7.2699 -5.4719 0.0019 0.0020 0.0026 8.4454 19.4660 28.8211 34.4652 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 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 18.6826 28.4874 34.3961 93.2287 110.4540 172.3634 180.7176 187.7687 208.3038 217.8408 238.7999 258.8288 285.6894 313.7048 353.0414 356.5934 424.9684 441.5841 454.2918 507.2460 542.7648 559.8018 586.7848 707.2241 710.3881 727.1801 756.2119 837.1388 879.4044 888.7296 934.7895 971.3859 979.3288 1015.9689 1037.6247 1041.9063 1047.5429 1065.5428 1123.0277 1182.5687 1225.4516 1283.5914 1297.5732 1346.3074 1394.6667 1398.8473 1413.1000 1414.7736 1471.5167 1473.6985 1480.0544 1488.6714 1503.2332 1591.7288 1624.3945 2958.4522 2975.0145 3030.7244 3056.0699 3085.0589 3089.5630 3118.2392 3131.5322 3157.9754 3531.1163 3603.9076 1.0603 6.2899 5.3161 5.1614 5.1967 1.6000 4.3919 2.9289 2.0239 4.3889 5.8958 10.4367 2.9516 1.9161 3.1831 3.3129 4.6439 2.8689 3.0634 5.1227 2.1336 4.5070 2.0049 5.5181 11.5831 3.5177 4.9657 1.3587 3.5733 1.3553 3.5701 1.3471 1.5247 1.4981 1.2496 1.5277 1.5656 8.1298 2.0684 1.5605 1.6854 5.1445 1.4221 2.6100 1.3900 1.2244 2.7896 1.7033 1.0865 1.0821 1.0600 1.2413 2.2555 5.9550 6.2393 1.0406 1.0388 1.0967 1.0949 1.0997 1.0956 1.0914 1.0894 1.0964 1.0750 1.0666 0.0002 0.0030 0.0037 0.0264 0.0374 0.0280 0.0845 0.0608 0.0517 0.1227 0.1981 0.4119 0.1419 0.1111 0.2338 0.2482 0.4941 0.3296 0.3725 0.7766 0.3703 0.8322 0.4067 1.6261 3.4440 1.0960 1.6731 0.5610 1.6282 0.6307 1.8380 0.7489 0.8616 0.9111 0.7927 0.9771 1.0122 5.4384 1.5370 1.2858 1.4913 4.9940 1.4107 2.7873 1.5930 1.4116 3.2820 2.0087 1.3861 1.3846 1.3681 1.6208 3.0030 8.8894 9.6999 5.3662 5.4169 5.9350 6.0249 6.1669 6.1619 6.2525 6.2945 6.4424 7.8974 8.1620 0.6645 0.4904 0.1091 0.4873 10.7024 8.3660 15.6518 0.7946 3.4532 11.2967 1.2588 15.5843 1.4615 41.8166 15.6171 106.0489 92.9448 14.3221 40.4800 0.4730 84.9462 12.7612 69.4906 5.7133 181.1127 19.3935 11.1154 49.7722 89.5627 4.5769 7.6209 2.6849 2.3497 7.2731 59.4235 2.1794 18.0848 112.9225 27.8005 4.4544 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