Gaussian 09 GINC-KIMIK2124 CBGUSER 000035629 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 343.3807999999999 0 1 AuxInfo=1/0/N:14,12,15,13,11,10,17,18,16,3,2,1,4,5,9,8,7,6/E:(7,8)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:20ClClClClClON2N2N2C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s6;s1s10;s10;s2s12;s11;s3s13s14;s6s7s8;s4s8s9;s5s7s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17922.inp" -scrdir="/scratch/" chk=000035629.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 11 13 15 17 18 10 16 16 18 16 17 17 18 11 12 14 13 19 15 15 20 1.7251 1.7289 1.729 1.7076 1.708 1.3634 1.3838 1.3392 1.3427 1.339 1.3427 1.3429 1.3428 1.395 1.3948 1.395 1.3948 1.0878 1.395 1.395 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 16 16 17 6 6 11 1 1 10 10 10 13 2 2 12 11 11 15 3 3 13 6 6 7 4 4 8 5 5 7 6 7 8 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 16 18 17 18 11 12 12 10 14 14 13 19 19 12 15 15 15 20 20 13 14 14 7 8 8 8 9 9 7 9 9 117.6049 113.0468 113.0506 113.3626 121.2393 118.7564 120.0043 120.9517 119.0496 119.9987 119.9991 119.4928 120.508 117.7944 122.1995 120.0061 119.994 119.891 120.115 122.1867 117.8156 119.9977 116.3888 116.3418 127.2694 116.6658 116.7016 126.6326 116.6628 116.6993 126.6379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 18 18 16 16 17 17 16 16 18 18 17 17 6 6 12 12 6 6 11 11 1 1 10 10 10 10 19 19 2 2 12 12 11 11 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 16 16 16 16 18 18 16 16 17 17 17 17 18 18 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 11 12 7 8 6 8 5 9 6 7 4 9 4 8 5 7 1 14 1 14 13 19 13 19 15 20 15 20 2 15 2 15 3 14 3 14 3 13 3 13 -89.9993 89.9836 -179.975 0.0022 179.9676 -0.0068 179.9576 0.0034 -179.9613 0.013 -179.959 -0.0174 179.9564 0.0148 -179.9613 -0.0071 0.0161 179.9857 -179.9666 0.0031 -179.9787 0.0975 0.0043 -179.9194 179.9628 -0.0075 -0.0074 -179.9777 179.9755 -0.0074 -0.1015 179.9156 0.0085 -179.9791 179.9907 0.0031 -179.9838 0.0043 -0.0136 179.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 8778 NPrTT= 42574 LenC2= 7023 LenP2D= 21682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 3.63D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00515 0.01952 0.02131 0.02155 0.02155 0.02156 0.02156 0.02159 0.02180 0.02190 0.02268 0.02424 0.02445 0.02452 0.02486 0.03064 0.06276 0.15048 0.16001 0.16404 0.23661 0.24009 0.24093 0.24964 0.24996 0.24998 0.25000 0.25000 0.25001 0.25070 0.25231 0.26174 0.27322 0.30339 0.32610 0.32673 0.33082 0.34967 0.35047 0.35092 0.42408 0.42607 0.43805 0.46479 0.46580 0.47509 0.48866 0.50924 0.51861 0.53826 0.56364 0.56664 0.57296 0.60438 RFO step: Lambda=-1.35163405D-06. 1 2 3 0.00186758 0.00000276 0.00000000 0.00000159 0.00000093 0.00000093 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.40908 3.40539 3.40637 3.38703 3.38356 2.69871 2.59967 2.57508 2.54894 2.57557 2.55539 2.56081 2.57285 2.66637 2.65406 2.65692 2.66236 2.06509 2.66952 2.66654 2.06494 2.08334 1.98110 1.98692 1.97762 2.12328 2.04941 2.10547 2.10325 2.08643 2.09347 2.08620 2.08726 2.10973 2.06883 2.12011 2.09425 2.08732 2.10064 2.09522 2.11832 2.06538 2.09948 1.99888 2.08639 2.19780 2.03742 2.03747 2.20830 2.03865 2.02999 2.21455 -1.30358 1.94496 3.06159 -0.09554 3.13363 0.00874 -3.14015 0.00343 -3.13738 -0.01325 -3.13708 0.00651 -3.13604 0.00355 3.13454 -0.00904 0.07943 -3.05311 3.11068 -0.02186 3.05393 -0.08458 0.01814 -3.12037 -3.12134 0.01531 0.01129 -3.13525 3.13904 -0.00406 -0.00568 3.13442 -0.00223 3.13374 3.14090 -0.00630 3.13880 0.00266 0.00214 -3.13400 0.00026 0.00025 0.00023 -0.00009 -0.00005 -0.00038 0.00007 -0.00009 0.00023 0.00005 0.00011 0.00004 -0.00010 0.00014 0.00005 -0.00002 -0.00014 0.00003 0.00014 -0.00011 0.00002 0.00010 -0.00008 -0.00008 0.00000 0.00006 0.00004 -0.00010 -0.00002 -0.00004 0.00006 0.00004 -0.00004 0.00000 0.00004 -0.00007 0.00002 -0.00001 0.00000 0.00001 -0.00004 0.00004 -0.00001 -0.00005 -0.00007 0.00011 -0.00002 0.00000 0.00002 -0.00005 0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00008 -0.00007 0.00007 0.00004 -0.00006 0.00009 -0.00005 0.00000 0.00003 0.00001 -0.00002 -0.00006 0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00041 -0.00034 -0.00036 -0.00070 -0.00068 -0.00049 0.00034 -0.00028 0.00032 -0.00017 0.00026 0.00006 -0.00002 0.00023 0.00005 0.00006 0.00002 0.00007 0.00022 0.00000 0.00009 0.00065 0.00014 0.00011 0.00013 0.00000 0.00019 -0.00019 0.00018 0.00004 -0.00022 0.00039 -0.00023 -0.00016 0.00017 0.00001 -0.00018 0.00041 -0.00022 -0.00018 0.00004 0.00016 -0.00020 -0.00002 0.00001 0.00000 0.00016 0.00002 -0.00018 0.00012 0.00007 -0.00020 -0.00253 -0.00249 0.00002 -0.00057 -0.00048 0.00015 0.00017 -0.00012 0.00037 -0.00029 -0.00025 0.00043 0.00028 -0.00040 -0.00006 0.00023 -0.00014 -0.00024 -0.00016 -0.00026 0.00023 0.00014 0.00025 0.00017 -0.00007 0.00009 0.00003 0.00019 0.00008 -0.00003 0.00016 0.00006 -0.00035 -0.00031 -0.00024 -0.00020 0.00023 0.00020 0.00007 0.00004 0.00095 0.00087 0.00083 -0.00008 0.00003 -0.00080 -0.00003 -0.00006 0.00029 0.00015 0.00009 0.00018 -0.00005 0.00021 0.00017 -0.00003 -0.00036 0.00005 0.00027 -0.00026 0.00002 0.00002 -0.00047 -0.00041 0.00021 0.00025 0.00006 -0.00037 -0.00021 -0.00012 0.00032 0.00012 -0.00026 0.00014 0.00019 -0.00029 0.00010 -0.00014 0.00004 0.00010 -0.00015 0.00017 -0.00001 -0.00024 -0.00050 0.00069 -0.00009 0.00014 -0.00005 -0.00024 0.00022 0.00003 0.00323 0.00396 0.00025 -0.00319 -0.00189 0.00182 0.00120 -0.00154 0.00260 -0.00127 0.00058 0.00032 -0.00034 -0.00008 -0.00198 0.00076 0.00020 0.00118 -0.00053 0.00046 -0.00118 -0.00109 -0.00049 -0.00041 0.00078 0.00034 -0.00020 -0.00064 0.00025 0.00027 0.00017 0.00018 0.00026 -0.00001 0.00024 -0.00002 -0.00027 -0.00001 0.00017 0.00042 0.00054 0.00053 0.00048 -0.00079 -0.00066 -0.00129 0.00031 -0.00034 0.00061 -0.00001 0.00035 0.00024 -0.00007 0.00045 0.00021 0.00003 -0.00034 0.00013 0.00049 -0.00025 0.00011 0.00066 -0.00033 -0.00030 0.00033 0.00025 0.00025 -0.00057 -0.00003 -0.00008 0.00010 0.00051 -0.00049 -0.00002 0.00037 -0.00028 -0.00009 0.00026 -0.00018 -0.00008 -0.00012 0.00033 -0.00021 -0.00027 -0.00049 0.00069 0.00007 0.00016 -0.00023 -0.00012 0.00029 -0.00017 0.00070 0.00147 0.00027 -0.00375 -0.00237 0.00197 0.00137 -0.00166 0.00297 -0.00156 0.00033 0.00075 -0.00006 -0.00048 -0.00204 0.00098 0.00006 0.00095 -0.00068 0.00020 -0.00095 -0.00095 -0.00024 -0.00024 0.00071 0.00043 -0.00017 -0.00045 0.00033 0.00024 0.00033 0.00024 -0.00009 -0.00032 0.00000 -0.00022 -0.00004 0.00018 0.00024 0.00046 3.40961 3.40592 3.40685 3.38624 3.38290 2.69742 2.59998 2.57474 2.54955 2.57556 2.55574 2.56105 2.57278 2.66681 2.65427 2.65695 2.66202 2.06522 2.67001 2.66628 2.06505 2.08401 1.98077 1.98662 1.97796 2.12352 2.04966 2.10490 2.10323 2.08634 2.09357 2.08670 2.08677 2.10971 2.06919 2.11983 2.09416 2.08758 2.10046 2.09513 2.11820 2.06571 2.09926 1.99861 2.08591 2.19848 2.03749 2.03763 2.20806 2.03853 2.03027 2.21438 -1.30288 1.94644 3.06186 -0.09930 3.13126 0.01071 -3.13878 0.00177 -3.13441 -0.01481 -3.13676 0.00726 -3.13610 0.00307 3.13250 -0.00806 0.07949 -3.05216 3.11000 -0.02165 3.05299 -0.08553 0.01790 -3.12061 -3.12063 0.01574 0.01112 -3.13570 3.13937 -0.00381 -0.00534 3.13466 -0.00232 3.13343 3.14091 -0.00653 3.13876 0.00284 0.00238 -3.13354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000083 0.005447 0.001869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.896908e-06 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 1 2 3 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 14 14 11 13 15 17 18 10 16 16 18 16 17 17 18 11 12 14 13 19 15 15 20 1.804 1.8021 1.8026 1.7923 1.7905 1.4281 1.3757 1.3627 1.3488 1.3629 1.3523 1.3551 1.3615 1.411 1.4045 1.406 1.4089 1.0928 1.4126 1.4111 1.0927 -DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 10 16 16 17 6 6 11 1 1 10 10 10 13 2 2 12 11 11 15 3 3 13 6 6 7 4 4 8 5 5 7 6 7 8 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 16 18 17 18 11 12 12 10 14 14 13 19 19 12 15 15 15 20 20 13 14 14 7 8 8 8 9 9 7 9 9 119.3668 113.5088 113.8422 113.3094 121.6548 117.4227 120.6345 120.5075 119.5434 119.9471 119.5302 119.5911 120.8784 118.5351 121.4732 119.9917 119.5944 120.3578 120.0472 121.3708 118.3373 120.2912 114.5273 119.5415 125.9244 116.7356 116.7383 126.5261 116.806 116.3096 126.8843 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 16 16 10 10 18 18 16 16 17 17 16 16 18 18 17 17 6 6 12 12 6 6 11 11 1 1 10 10 10 10 19 19 2 2 12 12 11 11 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 10 10 16 16 16 16 18 18 16 16 17 17 17 17 18 18 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 11 12 7 8 6 8 5 9 6 7 4 9 4 8 5 7 1 14 1 14 13 19 13 19 15 20 15 20 2 15 2 15 3 14 3 14 3 13 3 -74.6894 111.4383 175.4164 -5.4743 179.544 0.501 -179.9176 0.1967 -179.7585 -0.7592 -179.7417 0.3733 -179.6819 0.2032 179.5957 -0.5181 4.5511 -174.9302 178.229 -1.2522 174.9775 -4.8459 1.0393 -178.7841 -178.8394 0.877 0.6468 -179.6367 179.8535 -0.2324 -0.3254 179.5888 -0.1279 179.5503 179.9606 -0.3612 179.84 0.1522 0.1227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.3807999999999 AuxInfo=1/0/N:14,12,15,13,11,10,17,18,16,3,2,1,4,5,9,8,7,6/E:(7,8)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:20ClClClClClON2N2N2C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s6;s1s10;s10;s2s12;s11;s3s13s14;s6s7s8;s4s8s9;s5s7s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.242917 0.000000 5.359093 3.237228 0.000000 5.678185 6.819706 7.372598 0.000000 6.639643 9.234509 10.422053 5.202910 0.000000 3.005714 5.048971 5.881455 4.916384 4.917397 0.000000 4.412331 6.890533 7.951986 4.388747 2.603556 2.314170 0.000000 3.742660 5.440729 6.181328 2.603258 4.389117 2.313467 2.399618 0.000000 5.505532 7.597033 8.551908 2.603921 2.604142 4.056513 2.399536 2.399606 0.000000 2.719779 3.986683 4.518077 5.001156 6.131627 1.363405 3.551549 2.609692 4.841202 0.000000 1.725062 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-0.01312 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S 0.74383 1.22403 0.97468 1.00938 1.09276 0.92196 1.79888 1.79291 1.79669 0.22710 0.22787 0.22735 0.88011 0.80110 0.85171 0.84373 0.73992 0.79985 0.74383 1.22402 0.97463 1.00958 1.09309 0.91981 1.79942 1.79282 1.79622 0.22707 0.22790 0.22750 0.88694 0.79971 0.84465 0.84866 0.74112 0.79636 0.74383 1.22402 0.97463 1.00962 1.09327 0.91866 1.78574 1.80163 1.80106 0.22823 0.22715 0.22709 0.71243 0.91219 0.90644 0.58217 0.91086 0.88867 0.74385 1.22398 0.97504 1.00884 1.10609 0.89123 1.80450 1.79000 1.79367 0.22621 0.22768 0.22754 0.95670 0.76818 0.81309 0.92392 0.65956 0.74601 0.74385 1.22398 0.97502 1.00894 1.10599 0.89172 1.78560 1.80187 1.80065 0.22777 0.22669 0.22696 0.71519 0.91995 0.90230 0.54623 0.89448 0.88531 1.13221 0.85943 0.94238 0.88802 0.98659 1.23584 1.26026 0.10827 0.39021 0.41356 1.15969 0.83032 0.89172 0.71098 0.91488 1.04894 0.99368 -0.15872 0.24893 0.26421 1.15968 0.83031 0.89019 0.69771 1.12107 0.92418 0.92197 0.20950 0.06158 0.15998 1.15973 0.83030 0.89374 0.69817 1.06257 0.96506 0.92278 0.07916 0.11098 0.14937 1.17427 0.81390 0.77246 0.23237 0.78675 0.89651 0.90980 -0.01447 -0.02246 -0.15658 1.17431 0.81389 0.74439 0.67896 0.91178 0.83406 0.87030 0.13889 0.11258 0.10242 1.17431 0.81402 0.75285 0.51287 0.89187 0.84573 0.90832 0.05798 0.14292 0.20866 1.17432 0.81394 0.74392 0.63112 0.90690 0.83264 0.87238 0.04446 0.09539 -0.01280 1.17432 0.81401 0.75117 0.50493 0.88668 0.84691 0.90655 0.02077 0.09731 0.16825 1.17432 0.81393 0.74396 0.65067 0.81647 0.88886 0.90442 -0.00147 0.13465 0.00990 1.17435 0.81425 0.79355 0.21368 0.86329 0.84377 0.83461 0.02043 0.17640 0.18308 1.17432 0.81422 0.78682 0.44907 0.90514 0.84908 0.83134 0.23681 0.08905 0.13071 1.17432 0.81420 0.78409 0.45353 0.88368 0.86249 0.83952 0.04827 0.22562 0.21211 0.50893 0.20881 0.50861 0.20644 -0.7338 0.2506 0.3105 0.8353 -142.7148 -139.6081 -133.2682 2.6827 -2.3346 -5.3884 -4.1845 -1.0777 5.2622 2.6827 -2.3346 -5.3884 40.6458 -30.4139 -30.1090 8.8780 -36.2548 -5.2854 7.9961 -7.9445 -4.2002 -6.0226 -7997.0983 -1623.0997 -1177.4636 49.8932 -117.6316 109.9641 36.3580 -11.1690 25.1264 -1613.7595 -1498.6746 -457.0574 -29.3730 5.1902 49.6513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.3807999999999 AuxInfo=1/0/N:14,12,15,13,11,10,17,18,16,3,2,1,4,5,9,8,7,6/E:(7,8)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:20ClClClClClON2N2N2C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s6;s1s10;s10;s2s12;s11;s3s13s14;s6s7s8;s4s8s9;s5s7s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.423433 0.000000 5.530532 3.291875 0.000000 5.247590 7.873967 8.044707 0.000000 6.431613 9.804464 10.799170 5.368069 0.000000 3.096759 5.179788 6.033887 5.053441 4.985697 0.000000 4.231587 7.249504 8.183849 4.504703 2.683940 2.303430 0.000000 3.417148 6.090252 6.596429 2.687335 4.494121 2.366224 2.427716 0.000000 5.092565 8.345826 9.007269 2.689677 2.687096 4.089210 2.424354 2.417906 0.000000 2.798156 4.079460 4.609517 5.227059 6.294715 1.428095 3.624975 2.751100 4.976802 0.000000 1.804007 4.619739 4.081539 5.353304 6.958993 2.478968 4.396914 3.225080 5.457110 1.410980 0.000000 4.109415 2.767287 4.116836 5.921318 7.192087 2.420630 4.561223 3.639793 5.872835 1.404466 2.446008 0.000000 4.621772 1.802053 2.809988 6.630127 8.527478 3.715399 5.891332 4.656935 7.012756 2.430626 2.817960 1.408861 0.000000 2.780746 4.121599 2.766776 6.125058 8.329959 3.755676 5.764473 4.339375 6.666014 2.438913 1.405984 2.828649 2.448990 0.000000 4.095559 2.810898 1.802575 6.717973 9.027926 4.231782 6.394406 4.943921 7.355449 2.807250 2.434641 2.443397 1.412648 1.411070 0.000000 3.350127 6.105526 6.880270 3.930487 3.924081 1.375686 1.362674 1.362932 2.714322 2.420507 3.194268 3.412353 4.665806 4.508639 5.107100 0.000000 4.339061 7.305391 7.793043 1.792337 3.919552 3.552424 2.712368 1.352253 1.355121 4.099745 4.480087 4.951637 5.950079 5.561500 6.209977 2.275115 0.000000 4.963669 8.229755 9.088331 3.926812 1.790500 3.507417 1.348839 2.703670 1.361493 4.687011 5.327722 5.613915 6.892236 6.659497 7.340152 2.267727 2.269390 0.000000 4.961610 2.903161 4.991255 6.195183 6.999877 2.622734 4.490056 3.914684 5.901665 2.163913 3.431581 1.092798 2.181605 3.921329 3.439731 3.533773 5.124856 5.541527 0.000000 2.915939 4.985433 2.885842 6.543406 8.975710 4.646899 6.508071 5.031162 7.254513 3.432018 2.173420 3.921356 3.438437 1.092719 2.174685 5.291635 6.143994 7.324478 5.014031 0.000000 0.4529940 0.1168611 0.1147084 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= 202 202 202 202 202 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 8778 NPrTT= 42574 LenC2= 6918 LenP2D= 21277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.40D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 201 201 201 201 201 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2882.41019826666 -2882.39719511596 0.013003150701 -2882.67259405311 -0.275398937145 -2882.66875096947 0.003843083639 -2882.70285296791 -0.034101998441 -2882.70420040398 -0.001347436069 -2882.70455097914 -0.000350575159 -2882.70457281858 -0.000021839438 -2882.70466862537 -0.000095806798 -2882.70466822897 0.000000396401 -2882.70466881491 -0.000000585938 -2882.70466918085 -0.000000365942 -2882.70466921312 -0.000000032264 -2882.70466921427 -0.000000001150 -2882.70466921428 -0.000000000010 -2882.70466921424 0.000000000035 -2882.70466921434 -0.000000000101 -2882.70466921 17 2.875187976964e+03 -1.054571727466e+04 2.926657021794e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400054. IVT= 172254 IEndB= 172254 NGot= 4160749568 MDV= 3843044715 LenX= 3843044715 LenY= 3842994098 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.88694300e-01 9.86049810e-02 1.22158300e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 0.020623483 -0.026031278 0.020651928 -0.019051855 0.025384782 -0.019508134 -0.033424931 0.011691524 0.009971367 -0.005550671 0.031825427 0.025748811 0.037120668 -0.010210267 -0.011255534 0.041424288 -0.016389788 -0.015543451 0.000531408 -0.010141117 -0.008465389 -0.003951377 0.008680357 0.007225880 0.007542592 0.007309100 0.005208444 -0.028237556 0.014477309 0.004523768 -0.014819870 0.011862689 -0.007779158 0.002787582 -0.001312679 -0.003534158 0.013022254 -0.011085763 0.003274992 0.000088927 -0.004330652 0.004102210 0.014696157 -0.008200643 0.000084916 -0.019867050 -0.014396056 -0.008153242 0.000534700 -0.008627195 -0.006739740 -0.013443640 -0.000955352 0.000385557 0.001689483 0.001589560 -0.002897892 -0.001714595 -0.001139959 0.002698826 0.041424288 0.014919689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2882.72567717143 -2882.72577171605 -0.000094544627 -2882.72576687058 0.000004845475 -2882.72577301141 -0.000006140835 -2882.72597879418 -0.000205782763 -2882.72597890961 -0.000000115435 -2882.72597859296 0.000000316652 -2882.72597921380 -0.000000620838 -2882.72597924901 -0.000000035217 -2882.72597924968 -0.000000000669 -2882.72597924977 -0.000000000089 -2882.72597924983 -0.000000000056 -2882.72597925 12 2.873873127494e+03 -1.045373828117e+04 2.881441600838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400054. IVT= 172254 IEndB= 172254 NGot= 4160749568 MDV= 3843044715 LenX= 3843044715 LenY= 3842994098 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.745380 -100.743660 -100.743577 -100.737614 -100.737464 -18.871013 -14.072649 -14.070643 -14.070038 -10.094653 -10.077607 -10.076289 -10.027065 -10.013653 -10.013494 -10.012899 -9.968490 -9.967757 -9.224298 -9.222500 -9.222472 -9.216484 -9.216336 -7.050545 -7.048764 -7.048692 -7.042795 -7.042658 -7.036875 -7.035094 -7.034862 -7.034237 -7.033896 -7.033021 -7.028360 -7.028213 -7.027687 -7.027536 -1.072760 -1.009176 -0.911095 -0.895345 -0.871821 -0.836092 -0.813475 -0.810706 -0.808518 -0.787294 -0.733105 -0.703988 -0.663290 -0.648401 -0.614056 -0.594723 -0.574781 -0.542264 -0.506197 -0.485351 -0.476999 -0.467439 -0.449014 -0.439728 -0.432547 -0.419502 -0.408218 -0.400897 -0.385520 -0.383739 -0.379269 -0.366444 -0.353157 -0.328008 -0.312252 -0.310932 -0.310680 -0.304820 -0.302687 -0.301125 -0.295709 -0.294937 -0.290400 -0.275412 -0.270792 -0.264482 -0.247136 -0.129424 -0.121538 -0.092028 -0.087652 -0.077686 -0.060628 -0.047349 -0.025393 -0.011385 0.008123 0.042624 0.050902 0.098090 0.113865 0.129738 0.143666 0.150547 0.153401 0.160373 0.182394 0.190605 0.209770 0.213839 0.229224 0.238820 0.254510 0.272836 0.291830 0.296017 0.300350 0.302741 0.309121 0.315789 0.320956 0.325037 0.332956 0.343336 0.344882 0.350260 0.356903 0.367557 0.371774 0.380823 0.390831 0.391909 0.415487 0.435344 0.474059 0.480431 0.485385 0.491761 0.510060 0.523475 0.528752 0.538514 0.548199 0.557525 0.563462 0.575896 0.588854 0.605626 0.619409 0.629819 0.636816 0.647987 0.663218 0.669544 0.678570 0.680075 0.688072 0.691258 0.695990 0.707292 0.720032 0.737511 0.746718 0.754583 0.764613 0.780213 0.794249 0.829736 0.863109 0.887567 0.891849 0.921239 0.927224 0.945859 0.966843 0.997625 1.011875 1.053029 1.111232 1.129308 1.167666 1.201747 1.245176 1.301894 1.338306 1.361151 1.409646 1.727899 5.825036 5.827864 5.831195 5.843497 5.848116 5.854620 5.860812 5.862695 5.863247 5.865768 5.871321 5.876579 5.887785 5.895469 5.929435 8.679706 8.751943 8.847082 8.855075 8.884275 22.207868 22.330736 22.363373 22.369811 22.451322 22.527622 22.594329 22.623350 22.726545 31.416535 31.446009 31.468921 41.494478 217.569264 217.650936 217.758052 217.767916 217.802464 137.016743 137.016827 137.016749 137.016853 137.016847 29.114543 22.044444 22.044921 22.044497 15.956949 15.956882 15.956708 15.955983 15.955105 15.956248 15.955725 15.953966 15.953638 21.398198 21.398204 21.398442 21.398311 21.398297 20.478264 20.478227 20.478820 20.478560 20.478557 20.497077 20.497044 20.499324 20.498187 20.498144 20.499377 20.497978 20.497976 20.498368 20.498380 2.420664 1.967631 2.150047 2.167932 1.911666 2.483625 2.754080 2.715185 2.866450 2.530126 2.118945 2.340626 2.258380 2.360023 1.602184 2.030379 1.823396 2.028665 1.399023 1.908139 1.311511 2.137051 1.556535 2.019505 2.023770 1.685811 1.733752 1.891877 2.048883 1.579852 1.751470 2.174196 1.816543 1.980125 2.301772 2.352029 2.384916 2.390721 2.429083 2.201009 2.222029 2.272769 2.551604 2.073547 2.099623 1.795003 2.015049 2.031487 2.093594 1.568202 1.877556 2.659914 3.131699 2.848504 3.043803 3.005977 2.432926 2.086866 2.850951 1.732640 1.699235 2.003028 1.837713 1.555120 2.277188 1.377913 2.038791 1.700625 1.347142 1.453431 1.762388 1.537824 1.708822 1.539768 1.519093 1.701802 1.494723 1.745972 1.550062 2.088572 2.198209 2.242264 1.814390 2.330045 1.736521 2.276942 2.203012 2.206775 1.851957 2.295051 1.714907 2.121712 1.948724 3.793825 2.448976 2.199345 2.833118 3.734202 2.633912 2.272007 2.466890 2.340366 2.465364 2.708293 2.843052 2.261802 2.527864 3.087753 3.033883 2.988931 3.016720 2.719798 2.735375 2.907316 3.054411 2.815545 2.811837 3.158363 3.047679 2.631241 2.667327 2.609728 2.562042 2.655654 2.703600 2.690549 2.711963 2.956942 2.848715 2.848584 2.839265 2.756009 2.895487 2.817330 3.152107 3.104719 3.090959 3.326662 3.950821 3.581195 3.819476 3.562614 2.958936 3.953296 3.738117 3.563439 4.228037 5.438208 16.524795 16.518178 16.515967 16.514496 16.515389 16.513220 16.575786 16.515908 16.559270 16.533940 16.577681 16.576216 16.558383 16.534171 16.509263 34.813160 34.850526 34.900665 34.902813 34.924975 57.404740 57.394143 57.400718 57.400334 57.405726 57.407465 57.394619 57.396955 57.384979 80.075287 80.070496 80.069458 105.842242 561.807645 561.898998 562.016510 562.029219 562.061500 2.873873127494D+03 PT1577.800S Fri May 5 12:34:20 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl O N N N C C C C C C C C C H H 0.046147 0.046658 0.052298 0.113937 0.117492 -0.216757 0.095379 0.023837 0.128136 0.607449 -0.381586 -0.309521 -0.102258 -0.170904 -0.135705 0.082580 -0.266572 -0.297828 0.282261 0.284957 0.00000 -18.87101 -14.07265 -14.07064 -14.07004 -10.09465 -10.07761 -10.07629 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0.37177 0.38082 0.39083 0.39191 0.41549 0.43534 0.47406 0.48043 0.48538 0.49176 0.51006 0.52348 0.52875 0.53851 0.54820 0.55752 0.56346 0.57590 0.58885 0.60563 0.61941 0.62982 0.63682 0.64799 0.66322 0.66954 0.67857 0.68007 0.68807 0.69126 0.69599 0.70729 0.72003 0.73751 0.74672 0.75458 0.76461 0.78021 0.79425 0.82974 0.86311 0.88757 0.89185 0.92124 0.92722 0.94586 0.96684 0.99763 1.01188 1.05303 1.11123 1.12931 1.16767 1.20175 1.24518 1.30189 1.33831 1.36115 1.40965 1.72790 5.82504 5.82786 5.83119 5.84350 5.84812 5.85462 5.86081 5.86269 5.86325 5.86577 5.87132 5.87658 5.88779 5.89547 5.92944 8.67971 8.75194 8.84708 8.85508 8.88428 22.20787 22.33074 22.36337 22.36981 22.45132 22.52762 22.59433 22.62335 22.72655 31.41654 31.44601 31.46892 41.49448 217.56926 217.65094 217.75805 217.76792 217.80246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S 0.74385 1.22399 0.97510 1.00936 1.09499 0.92749 1.79599 1.79552 1.79562 0.22755 0.22796 0.22771 0.84025 0.83029 0.83446 0.81186 0.82055 0.80575 0.74385 1.22399 0.97495 1.00974 1.09585 0.92201 1.79640 1.79583 1.79493 0.22752 0.22801 0.22782 0.84570 0.83378 0.82540 0.81311 0.82929 0.79170 0.74385 1.22399 0.97493 1.00980 1.09574 0.92161 1.78357 1.80230 1.80129 0.22871 0.22741 0.22723 0.68048 0.91703 0.90726 0.58250 0.94386 0.90433 0.74387 1.22396 0.97533 1.00916 1.10563 0.90170 1.80453 1.79142 1.79082 0.22655 0.22806 0.22810 0.95304 0.78007 0.77253 0.94483 0.73390 0.72140 0.74387 1.22396 0.97531 1.00923 1.10552 0.90188 1.78555 1.80067 1.80055 0.22824 0.22723 0.22721 0.70853 0.89938 0.89818 0.59969 0.89956 0.89565 1.13230 0.85934 0.94777 0.89920 0.96946 1.24560 1.23251 0.12968 0.41393 0.39387 1.15975 0.83029 0.89353 0.72504 0.90244 1.01173 1.02188 -0.16339 0.26581 0.26519 1.15972 0.83031 0.88978 0.71216 1.10615 0.91801 0.92102 0.18356 0.12804 0.12160 1.15978 0.83028 0.89519 0.71574 1.07557 0.92438 0.92795 0.10924 0.12207 0.10996 1.17438 0.81397 0.77022 0.28565 0.76166 0.88055 0.90435 -0.03125 0.03406 -0.16894 1.17442 0.81392 0.74039 0.70989 0.88129 0.82253 0.85475 0.09784 0.14904 0.06127 1.17434 0.81405 0.75328 0.53605 0.88698 0.82366 0.92113 0.02737 0.17931 0.20876 1.17443 0.81398 0.74187 0.65750 0.87839 0.82356 0.85291 0.01825 0.14490 -0.04461 1.17435 0.81405 0.75310 0.51541 0.88167 0.82507 0.91758 -0.00697 0.14451 0.16424 1.17444 0.81397 0.74202 0.67768 0.78912 0.86660 0.89569 0.00415 0.15855 -0.02555 1.17441 0.81427 0.79420 0.22988 0.84827 0.83263 0.83494 0.01356 0.17601 0.18451 1.17443 0.81427 0.77907 0.48969 0.88950 0.81783 0.81998 0.23464 0.10852 0.10226 1.17442 0.81424 0.77674 0.49540 0.86086 0.83155 0.83473 0.06138 0.20943 0.20696 0.50400 0.20459 0.50467 0.20677 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl Cl O N N N C C C C C C C C C H H 0.011725 0.020114 0.024102 0.065100 0.069790 -0.223662 0.087734 0.029638 0.129838 0.575344 -0.305326 -0.324934 -0.061177 -0.183022 -0.096654 0.097323 -0.230183 -0.265718 0.291411 0.288559 0.00000 -5.94518073e-01 5.51364969e-03 7.25288065e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5111 0.0140 0.1843 1.5224 -146.6389 -139.0992 -134.4967 2.4265 -2.7810 -5.9897 -6.5606 0.9790 5.5816 2.4265 -2.7810 -5.9897 26.4849 -20.3171 -34.7075 11.2805 -28.4638 -8.3693 1.3848 -3.5052 -7.2390 -5.4104 -9041.6775 -1292.9211 -1457.3360 64.5947 -305.7121 128.7393 -8.1157 -170.0864 -25.0310 -1697.6049 -1706.6902 -448.4542 -48.0453 -49.0275 52.8324 0 -2882.7259792 8.931E-9 1.739E-4 -4.877657,0.7278764,4.1497806,1.8040083,-2.0676069,-4.4532216 C01 [X(C9H2Cl5N3O1)] -0.5945181 0.0055136 0.0725288 @ 0.000145171 -0.000160259 0.000146986 -0.000167025 0.000137234 -0.000123004 -0.000221057 0.000055823 0.000054243 0.000005656 -0.000061013 -0.000067365 -0.000052686 0.000020310 -0.000027793 -0.000435125 0.000152637 0.000058616 -0.000273747 -0.000071043 -0.000251781 -0.000226240 0.000093682 -0.000066326 0.000044770 -0.000038792 -0.000120090 0.000579884 -0.000068665 -0.000246505 -0.000299462 0.000183187 -0.000061668 -0.000261721 0.000005632 0.000096084 0.000357808 -0.000118210 -0.000051290 -0.000032211 0.000038031 -0.000064304 0.000216266 -0.000143442 0.000145100 0.000312743 -0.000194291 0.000197777 0.000076616 0.000060490 0.000090054 0.000201926 0.000104330 0.000287928 0.000035655 0.000017223 -0.000014871 -0.000007222 -0.000012863 0.000018207 343.3807999999999 AuxInfo=1/0/N:14,12,15,13,11,10,17,18,16,3,2,1,4,5,9,8,7,6/E:(7,8)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:20ClClClClClON2N2N2C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s6;s1s10;s10;s2s12;s11;s3s13s14;s6s7s8;s4s8s9;s5s7s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000035629 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H2Cl5N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.3807999999999 0 1 AuxInfo=1/0/N:14,12,15,13,11,10,17,18,16,3,2,1,4,5,9,8,7,6/E:(7,8)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:20ClClClClClON2N2N2C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s6;s1s10;s10;s2s12;s11;s3s13s14;s6s7s8;s4s8s9;s5s7s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21204.inp" -scrdir="/scratch/" chk=000035629-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 000035629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 3 3 3 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000581 0.000176 0.008939 0.003503 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.381291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.6975559043 224 500 224 85 85 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 343.3807999999999 AuxInfo=1/0/N:14,12,15,13,11,10,17,18,16,3,2,1,4,5,9,8,7,6/E:(7,8)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:20ClClClClClON2N2N2C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s6;s1s10;s10;s2s12;s11;s3s13s14;s6s7s8;s4s8s9;s5s7s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.423433 0.000000 5.530533 3.291875 0.000000 5.247590 7.873967 8.044707 0.000000 6.431613 9.804464 10.799170 5.368069 0.000000 3.096759 5.179788 6.033887 5.053441 4.985697 0.000000 4.231587 7.249504 8.183849 4.504703 2.683941 2.303430 0.000000 3.417147 6.090253 6.596430 2.687335 4.494121 2.366224 2.427716 0.000000 5.092565 8.345826 9.007270 2.689678 2.687096 4.089210 2.424354 2.417907 0.000000 2.798156 4.079461 4.609518 5.227058 6.294715 1.428095 3.624975 2.751099 4.976802 0.000000 1.804007 4.619740 4.081539 5.353304 6.958993 2.478968 4.396914 3.225080 5.457111 1.410981 0.000000 4.109415 2.767287 4.116836 5.921318 7.192086 2.420629 4.561222 3.639793 5.872835 1.404465 2.446008 0.000000 4.621772 1.802053 2.809988 6.630126 8.527478 3.715399 5.891332 4.656935 7.012756 2.430627 2.817960 1.408862 0.000000 2.780746 4.121599 2.766777 6.125057 8.329959 3.755675 5.764472 4.339374 6.666014 2.438913 1.405984 2.828648 2.448990 0.000000 4.095559 2.810898 1.802575 6.717973 9.027927 4.231782 6.394406 4.943921 7.355450 2.807250 2.434642 2.443398 1.412647 1.411070 0.000000 3.350126 6.105526 6.880270 3.930487 3.924081 1.375686 1.362674 1.362932 2.714323 2.420506 3.194267 3.412353 4.665805 4.508638 5.107100 0.000000 4.339060 7.305391 7.793044 1.792337 3.919552 3.552424 2.712368 1.352253 1.355122 4.099744 4.480086 4.951637 5.950079 5.561500 6.209977 2.275115 0.000000 4.963669 8.229756 9.088332 3.926812 1.790500 3.507417 1.348840 2.703671 1.361493 4.687011 5.327722 5.613915 6.892236 6.659497 7.340153 2.267728 2.269390 0.000000 4.961610 2.903161 4.991255 6.195182 6.999877 2.622735 4.490056 3.914684 5.901665 2.163913 3.431582 1.092798 2.181605 3.921328 3.439731 3.533773 5.124856 5.541527 0.000000 2.915938 4.985433 2.885843 6.543405 8.975710 4.646898 6.508070 5.031161 7.254513 3.432018 2.173420 3.921356 3.438437 1.092719 2.174685 5.291634 6.143993 7.324478 5.014030 0.000000 C9H2Cl5N3O 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 0 343.3807999999999 AuxInfo=1/0/N:14,12,15,13,11,10,17,18,16,3,2,1,4,5,9,8,7,6/E:(7,8)(13,14)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.2,16.2,17.2/rA:20ClClClClClON2N2N2C3C3C3C3C3C3C3C3C3HH/rB:;;;;;;;;s6;s1s10;s10;s2s12;s11;s3s13s14;s6s7s8;s4s8s9;s5s7s9;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.4529940 0.1168611 0.1147084 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= 8778 NPrTT= 42574 LenC2= 6918 LenP2D= 21277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.40D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 200 201 201 201 201 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2882.45082186672 -2882.41168820339 0.039133663332 -2882.68878756206 -0.277099358669 -2882.68625631490 0.002531247155 -2882.72456370027 -0.038307385369 -2882.72545789842 -0.000894198150 -2882.72573177243 -0.000273874012 -2882.72573767041 -0.000005897979 -2882.72574095517 -0.000003284764 -2882.72600961519 -0.000268660017 -2882.72600951708 0.000000098113 -2882.72600935087 0.000000166207 -2882.72601006478 -0.000000713904 -2882.72601009217 -0.000000027395 -2882.72601009249 -0.000000000320 -2882.72601009255 -0.000000000059 -2882.72601009255 -0.000000000003 -2882.72601009 17 2.873873217288e+03 -1.045373819101e+04 2.881441407729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399962. IVT= 172162 IEndB= 172162 NGot= 402653184 MDV= 84948423 LenX= 84948423 LenY= 84897806 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= 25200 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323234322. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.88D-14 1.59D-09 XBig12= 4.80D+02 9.22D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.88D-14 1.59D-09 XBig12= 1.25D+02 2.61D+00. 60 vectors produced by pass 2 Test12= 1.88D-14 1.59D-09 XBig12= 1.01D+00 1.88D-01. 60 vectors produced by pass 3 Test12= 1.88D-14 1.59D-09 XBig12= 3.20D-03 7.34D-03. 60 vectors produced by pass 4 Test12= 1.88D-14 1.59D-09 XBig12= 1.55D-06 9.82D-05. 28 vectors produced by pass 5 Test12= 1.88D-14 1.59D-09 XBig12= 4.48D-10 1.77D-06. 3 vectors produced by pass 6 Test12= 1.88D-14 1.59D-09 XBig12= 1.66D-13 5.60D-08. 2 vectors produced by pass 7 Test12= 1.88D-14 1.59D-09 XBig12= 3.86D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 333 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.464 -10.135 145.528 25.829 1.321 119.962 444.083 -23.655 297.835 62.077 -4.919 225.219 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1209.100S Fri May 5 12:39:33 2017 -100.74538 -100.74365 -100.74357 -100.73762 -100.73746 -18.87102 -14.07265 -14.07064 -14.07004 -10.09465 -10.07761 -10.07629 -10.02707 -10.01365 -10.01350 -10.01290 -9.96849 -9.96776 -9.22430 -9.22250 -9.22247 -9.21649 -9.21634 -7.05055 -7.04876 -7.04868 -7.04280 -7.04266 -7.03688 -7.03510 -7.03486 -7.03423 -7.03389 -7.03302 -7.02836 -7.02822 -7.02769 -7.02754 -1.07276 -1.00918 -0.91110 -0.89535 -0.87182 -0.83609 -0.81348 -0.81071 -0.80852 -0.78729 -0.73311 -0.70399 -0.66329 -0.64840 -0.61406 -0.59473 -0.57478 -0.54226 -0.50620 -0.48535 -0.47700 -0.46744 -0.44902 -0.43973 -0.43255 -0.41951 -0.40822 -0.40090 -0.38552 -0.38374 -0.37927 -0.36644 -0.35315 -0.32801 -0.31226 -0.31093 -0.31068 -0.30482 -0.30269 -0.30113 -0.29571 -0.29494 -0.29040 -0.27541 -0.27079 -0.26448 -0.24714 -0.12943 -0.12154 -0.09203 -0.08765 -0.07769 -0.06063 -0.04735 -0.02539 -0.01139 0.00813 0.04262 0.05090 0.09809 0.11386 0.12975 0.14376 0.15056 0.15339 0.16040 0.18242 0.19063 0.20978 0.21389 0.22923 0.23876 0.25448 0.27283 0.29182 0.29602 0.30035 0.30275 0.30908 0.31579 0.32096 0.32504 0.33296 0.34335 0.34481 0.35027 0.35689 0.36757 0.37178 0.38084 0.39085 0.39192 0.41547 0.43540 0.47407 0.48042 0.48540 0.49176 0.51006 0.52347 0.52875 0.53851 0.54821 0.55755 0.56346 0.57590 0.58886 0.60563 0.61940 0.62980 0.63680 0.64799 0.66321 0.66955 0.67855 0.68008 0.68807 0.69125 0.69598 0.70729 0.72004 0.73752 0.74675 0.75461 0.76459 0.78025 0.79425 0.82975 0.86312 0.88757 0.89186 0.92127 0.92725 0.94587 0.96688 0.99762 1.01190 1.05306 1.11126 1.12932 1.16768 1.20178 1.24515 1.30201 1.33831 1.36116 1.40965 1.72787 5.82504 5.82787 5.83121 5.84352 5.84813 5.85464 5.86081 5.86270 5.86324 5.86576 5.87133 5.87660 5.88780 5.89550 5.92944 8.67972 8.75195 8.84711 8.85509 8.88429 22.20787 22.33073 22.36337 22.36981 22.45132 22.52762 22.59433 22.62335 22.72655 31.41654 31.44601 31.46892 41.49447 217.56926 217.65094 217.75806 217.76792 217.80246 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 Cl Cl Cl Cl Cl O N N N C C C C C C C C C H H 0.011638 0.020090 0.024104 0.065103 0.069778 -0.223636 0.087629 0.029574 0.129730 0.575219 -0.305187 -0.324907 -0.061175 -0.183056 -0.096588 0.097412 -0.230092 -0.265626 0.291411 0.288579 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 Cl Cl Cl Cl Cl O N N N C C C C C C C C C 0.011638 0.020090 0.024104 0.065103 0.069778 -0.223636 0.087629 0.029574 0.129730 0.575219 -0.305187 -0.033497 -0.061175 0.105524 -0.096588 0.097412 -0.230092 -0.265626 0.00000 -5.89848745e-01 9.84190883e-02 3.07804255e-02 2.60464484e+02 -1.01354080e+01 1.45527983e+02 2.58286968e+01 1.32053398e+00 1.19961647e+02 -2.7729 -2.0077 -0.0029 -0.0028 -0.0025 4.4323 21.9408 23.9709 36.2220 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 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