Gaussian 09 GINC-KIMIK2029 CBGUSER 000221602 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 265.5663999999999 0 1 AuxInfo=1/0/N:16,18,12,14,11,15,10,17,13,1,8,7,9,3,5,6,4,2/E:(15,16)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26ClOO1OO1O1NN2NCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s5s6;s2;s7s10;s1s10;s2s3s7;s8;s4s14;s15;s4s9;s16s17;s10;s11;s11;s12;s12;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10858.inp" -scrdir="/scratch/" chk=000221602.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221602 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 35 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 14 14 15 16 16 17 18 12 10 13 13 15 17 9 9 8 11 13 14 17 11 12 19 20 21 22 23 15 24 16 18 25 18 26 1.776 1.4701 1.3841 1.1911 1.4028 1.4067 1.2203 1.2162 1.3359 1.4944 1.4497 1.3097 1.4534 1.5436 1.5221 1.114 1.1107 1.1117 1.1106 1.1077 1.4518 1.0999 1.383 1.4289 1.0784 1.3804 1.0796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 15 8 8 11 7 5 5 6 2 2 2 11 11 12 7 7 7 10 10 20 1 1 1 10 10 22 2 2 3 8 8 15 4 4 14 15 15 18 4 4 9 16 16 17 2 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 17 11 13 13 14 6 17 17 11 12 19 12 19 19 10 20 21 20 21 21 10 22 23 22 23 23 3 7 7 15 24 24 14 16 16 18 25 25 9 18 18 17 26 26 112.9296 104.4003 127.8874 120.2115 111.8892 122.1771 125.9795 116.2198 117.8007 105.7455 106.3864 103.7308 113.8196 113.3335 112.7612 102.6611 110.8989 110.9466 113.0667 111.8771 107.4214 108.2958 107.9122 108.4564 111.7107 112.0337 108.3029 123.0961 106.6075 130.2955 116.9133 128.0593 115.0274 112.6831 110.9163 136.4006 107.0143 126.5687 126.417 114.6484 111.4138 133.9378 106.2552 126.7158 127.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 13 10 10 17 17 15 15 11 13 8 8 8 13 13 13 8 8 11 11 7 7 5 5 6 6 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 8 8 24 24 4 4 14 14 15 15 25 25 4 4 9 9 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 13 13 15 15 17 17 8 8 11 11 11 11 11 11 13 13 13 13 14 14 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 11 12 19 3 7 14 16 9 18 14 14 10 20 21 10 20 21 2 3 2 3 15 24 4 18 4 18 7 20 21 7 20 21 7 20 21 1 22 23 1 22 23 1 22 23 4 16 4 16 18 25 18 25 17 26 17 26 16 26 16 26 -4.0787 117.272 -123.5852 -177.8834 2.4199 179.9906 0.0022 179.9857 -0.0081 -0.3013 -178.9404 178.6112 57.5719 -61.7243 -2.6563 -123.6955 117.0082 179.1624 -0.5043 0.3199 -179.3468 -179.7526 0.3031 179.9577 -0.0505 -0.0593 179.9326 3.8446 123.3855 -115.1708 -112.5705 6.9705 128.4141 116.8115 -123.6476 -2.2039 65.3293 -53.3767 -175.0984 -178.6304 62.6637 -59.058 -47.7298 -166.4357 71.8426 179.3883 -0.6275 -0.6602 179.3241 0.0041 179.9868 -179.9804 0.0023 -0.0088 179.9895 -179.9915 0.0068 0.0106 -179.9877 -179.9815 0.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 6639 LenP2D= 21625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 2.01D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00477 0.00853 0.00986 0.01128 0.01398 0.01637 0.01785 0.01853 0.01960 0.02126 0.02137 0.02193 0.02782 0.03652 0.03832 0.04020 0.04588 0.05084 0.05467 0.05689 0.05890 0.07805 0.07937 0.09430 0.09528 0.14249 0.15368 0.15760 0.16003 0.16030 0.16198 0.19855 0.20521 0.21057 0.22177 0.22608 0.23312 0.24634 0.24775 0.24986 0.25020 0.25139 0.26179 0.27303 0.28238 0.30016 0.30788 0.32203 0.32348 0.32426 0.32543 0.32620 0.32779 0.33053 0.33957 0.34688 0.36077 0.36222 0.36983 0.38363 0.39538 0.39863 0.42884 0.45028 0.46569 0.49160 0.58037 0.65365 0.73790 0.96203 1.04891 RFO step: Lambda=-5.60716441D-08. 1 2 0.00061458 0.00000037 0.00000429 0.00000429 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.53832 2.82507 2.67215 2.32656 2.66903 2.64345 2.45682 2.44428 2.57716 2.79295 2.70022 2.50168 2.70775 2.94471 2.87692 2.08529 2.09606 2.08761 2.07917 2.08232 2.72633 2.08261 2.65264 2.70092 2.05456 2.63482 2.05366 1.92983 1.84268 2.22578 2.07387 1.97950 2.07739 2.18649 2.02315 2.07355 1.83799 1.91703 1.86160 1.96683 1.94146 1.93351 1.77804 1.92946 1.94654 1.96702 1.94430 1.89726 1.93835 1.86125 1.84833 1.94502 1.93158 1.93586 2.17643 1.86478 2.24188 2.06609 2.18995 2.02714 2.01366 1.91463 2.35490 1.87122 2.18088 2.23108 2.05852 1.93878 2.28588 1.85747 2.23640 2.18931 0.22130 2.34356 -1.84327 3.05005 -0.10462 -3.14125 -0.00022 -3.14132 0.00017 0.03042 3.06875 -3.04729 1.14150 -0.97154 0.19288 -1.90152 2.26862 -3.11725 0.01062 -0.06486 3.06301 3.13634 -0.00555 3.14076 -0.00071 -0.00090 3.14081 -0.23818 1.82961 -2.31552 -2.32775 -0.25996 1.87809 1.77192 -2.44348 -0.30542 1.24317 -0.82934 -2.99227 -2.99676 1.21391 -0.94901 -0.80893 -2.88144 1.23882 -3.14064 0.00169 0.00122 -3.13963 0.00018 -3.14120 3.14107 -0.00032 -0.00007 3.14157 3.14131 -0.00024 -0.00006 3.14148 3.14141 -0.00022 -0.00001 0.00002 -0.00009 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00003 0.00003 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00009 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00006 -0.00003 -0.00002 0.00003 -0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00010 0.00005 0.00004 -0.00007 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00007 0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00005 0.00006 0.00013 -0.00011 -0.00003 0.00001 0.00007 -0.00003 -0.00007 0.00001 0.00006 0.00007 0.00010 0.00009 0.00002 0.00005 0.00005 -0.00004 0.00004 0.00000 0.00009 -0.00054 -0.00023 -0.00009 -0.00004 0.00002 0.00007 -0.00004 -0.00012 -0.00009 -0.00006 -0.00013 -0.00010 -0.00004 -0.00011 -0.00008 0.00016 0.00012 0.00007 0.00020 0.00016 0.00010 0.00010 0.00006 0.00000 0.00024 0.00016 -0.00004 -0.00012 -0.00004 -0.00007 0.00003 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00004 0.00006 0.00000 0.00002 -0.00008 0.00014 -0.00029 0.00005 0.00010 -0.00006 0.00004 0.00003 -0.00002 0.00000 0.00007 0.00005 -0.00003 -0.00007 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00000 -0.00006 0.00030 -0.00005 0.00004 0.00001 -0.00005 -0.00008 -0.00003 0.00002 0.00011 0.00001 0.00003 0.00008 0.00001 -0.00004 -0.00002 -0.00005 0.00000 0.00008 0.00015 -0.00015 0.00000 -0.00006 -0.00001 0.00006 -0.00006 -0.00003 0.00005 -0.00002 -0.00007 -0.00003 0.00010 0.00003 -0.00001 -0.00002 0.00004 0.00003 -0.00008 -0.00002 -0.00001 0.00003 0.00020 0.00016 0.00012 -0.00011 -0.00029 0.00024 0.00020 -0.00019 -0.00017 -0.00052 -0.00080 -0.00041 -0.00042 -0.00042 -0.00015 -0.00015 -0.00015 0.00052 0.00033 0.00028 0.00009 -0.00033 0.00019 0.00006 0.00004 -0.00008 -0.00010 -0.00003 0.00006 -0.00004 0.00008 0.00018 0.00007 -0.00004 0.00005 -0.00005 -0.00025 -0.00025 -0.00006 -0.00035 -0.00035 -0.00016 -0.00017 -0.00017 0.00001 0.00017 0.00023 -0.00031 -0.00024 -0.00016 0.00006 -0.00022 0.00000 0.00005 0.00017 -0.00017 -0.00006 0.00007 -0.00004 0.00010 -0.00002 -0.00010 0.00011 -0.00022 0.00002 0.00008 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00007 0.00005 0.00000 -0.00010 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00005 0.00001 -0.00008 0.00032 -0.00002 0.00002 0.00000 -0.00003 -0.00008 0.00001 0.00003 0.00001 0.00006 0.00004 0.00001 0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00007 0.00008 -0.00007 0.00000 -0.00006 0.00000 0.00006 -0.00006 -0.00001 0.00004 -0.00003 -0.00004 -0.00005 0.00009 0.00003 -0.00001 -0.00002 0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00001 0.00025 0.00021 0.00025 -0.00022 -0.00032 0.00025 0.00026 -0.00022 -0.00023 -0.00050 -0.00074 -0.00034 -0.00032 -0.00033 -0.00012 -0.00010 -0.00011 0.00048 0.00038 0.00029 0.00018 -0.00087 -0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00007 -0.00005 -0.00013 0.00003 0.00005 -0.00003 -0.00008 -0.00006 -0.00014 -0.00008 -0.00012 0.00001 -0.00016 -0.00020 -0.00007 -0.00008 -0.00012 0.00001 0.00040 0.00039 -0.00035 -0.00036 -0.00020 -0.00001 -0.00019 0.00000 0.00005 0.00015 -0.00014 -0.00004 0.00011 0.00002 0.00009 0.00000 3.53821 2.82518 2.67193 2.32658 2.66910 2.64342 2.45683 2.44428 2.57716 2.79296 2.70030 2.50173 2.70775 2.94461 2.87692 2.08530 2.09607 2.08762 2.07918 2.08232 2.72634 2.08260 2.65263 2.70092 2.05455 2.63483 2.05366 1.92981 1.84270 2.22583 2.07388 1.97942 2.07771 2.18647 2.02317 2.07355 1.83796 1.91695 1.86161 1.96685 1.94147 1.93357 1.77808 1.92947 1.94659 1.96698 1.94428 1.89724 1.93835 1.86132 1.84840 1.94495 1.93159 1.93580 2.17643 1.86485 2.24182 2.06608 2.18999 2.02711 2.01362 1.91458 2.35499 1.87126 2.18087 2.23106 2.05856 1.93878 2.28585 1.85747 2.23640 2.18932 0.22154 2.34378 -1.84302 3.04983 -0.10494 -3.14100 0.00005 -3.14154 -0.00006 0.02991 3.06801 -3.04763 1.14118 -0.97187 0.19275 -1.90162 2.26852 -3.11677 0.01100 -0.06457 3.06319 3.13547 -0.00559 3.14074 -0.00072 -0.00096 3.14078 -0.23825 1.82955 -2.31565 -2.32772 -0.25992 1.87806 1.77185 -2.44354 -0.30556 1.24309 -0.82946 -2.99226 -2.99692 1.21372 -0.94908 -0.80901 -2.88155 1.23883 -3.14024 0.00208 0.00087 -3.14000 -0.00002 -3.14122 3.14088 -0.00032 -0.00002 -3.14147 3.14116 -0.00028 0.00005 3.14150 3.14151 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000014 0.002304 0.000615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.348516e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 5 6 7 7 7 8 9 10 10 10 11 11 12 12 14 14 15 16 16 17 18 12 10 13 13 15 17 9 9 8 11 13 14 17 11 12 19 20 21 22 23 15 24 16 18 25 18 26 1.8724 1.495 1.414 1.2312 1.4124 1.3989 1.3001 1.2935 1.3638 1.478 1.4289 1.3238 1.4329 1.5583 1.5224 1.1035 1.1092 1.1047 1.1003 1.1019 1.4427 1.1021 1.4037 1.4293 1.0872 1.3943 1.0867 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 15 8 8 11 7 5 5 6 2 2 2 11 11 12 7 7 7 10 10 20 1 1 1 10 10 22 2 2 3 8 8 15 4 4 14 15 15 18 4 4 9 16 16 17 2 4 7 7 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 17 11 13 13 14 6 17 17 11 12 19 12 19 19 10 20 21 20 21 21 10 22 23 22 23 23 3 7 7 15 24 24 14 16 16 18 25 25 9 18 18 17 26 26 110.571 105.5777 127.5276 118.8242 113.4169 119.0254 125.2765 115.9178 118.8057 105.3093 109.8376 106.6617 112.6908 111.2374 110.782 101.874 110.5497 111.5288 112.7019 111.4001 108.7052 111.0595 106.6418 105.9013 111.4416 110.6716 110.9168 124.7004 106.8442 128.4505 118.3782 125.475 116.1468 115.3744 109.7 134.9256 107.2132 124.9553 127.8315 117.9447 111.0838 130.9714 106.4253 128.1365 125.4382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 13 13 13 10 10 17 17 15 15 11 13 8 8 8 13 13 13 8 8 11 11 7 7 5 5 6 6 2 2 2 12 12 12 19 19 19 2 2 2 11 11 11 19 19 19 8 8 24 24 4 4 14 14 15 15 25 25 4 4 9 2 2 2 2 2 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 13 13 15 15 17 17 8 8 11 11 11 11 11 11 13 13 13 13 14 14 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.5663999999999 AuxInfo=1/0/N:16,18,12,14,11,15,10,17,13,1,8,7,9,3,5,6,4,2/E:(15,16)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26ClOO1OO1O1NN2NCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s5s6;s2;s7s10;s1s10;s2s3s7;s8;s4s14;s15;s4s9;s16s17;s10;s11;s11;s12;s12;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.011437 0.000000 5.086334 2.266014 0.000000 9.153142 6.960463 6.405997 0.000000 12.625222 10.355151 9.454123 3.504911 0.000000 11.414784 9.454087 9.020412 2.615133 2.170722 0.000000 4.815108 2.272532 2.398653 4.691948 8.087073 7.213089 0.000000 6.117754 3.534390 2.902632 3.570370 6.847622 6.166777 1.335876 0.000000 11.534056 9.354297 8.634118 2.407560 1.220283 1.216196 7.082268 5.902290 0.000000 2.677302 1.470090 3.510923 6.668557 10.162751 8.981700 2.372189 3.686965 9.069235 0.000000 4.111475 2.403206 3.602769 5.159121 8.662218 7.439412 1.494450 2.543613 7.550062 1.543589 0.000000 1.775967 2.395913 4.389436 7.468609 10.932379 9.677377 3.435544 4.668796 9.826237 1.522079 2.568481 0.000000 4.302284 1.384132 1.191052 5.974895 9.248576 8.550918 1.449683 2.415597 8.317840 2.379601 2.439332 3.377983 0.000000 6.894698 4.584713 4.211135 2.376207 5.807045 4.918533 2.315910 1.309727 4.772081 4.386663 2.951971 5.287431 3.634371 0.000000 8.288081 5.870518 5.074727 1.402829 4.493168 3.987991 3.613150 2.354652 3.571894 5.810572 4.401509 6.687543 4.761912 1.451780 0.000000 9.130972 6.520672 5.255517 2.294782 4.284420 4.470600 4.389379 3.053722 3.691314 6.728512 5.450878 7.625138 5.254097 2.632219 1.383040 0.000000 10.409099 8.083624 7.225858 1.406686 2.273445 2.289158 5.817850 4.574581 1.453379 7.935672 6.460413 8.747348 6.978705 3.556464 2.219958 2.247525 0.000000 10.437182 7.900904 6.683742 2.302638 2.952060 3.627017 5.716442 4.387729 2.608056 8.006758 6.643752 8.867994 6.662019 3.706985 2.260746 1.428870 1.380393 0.000000 2.805594 2.044399 4.134545 7.271838 10.757982 9.512522 3.140851 4.412441 9.650311 1.113989 2.232891 2.206741 3.080955 5.050366 6.470343 7.410962 8.556116 8.667738 0.000000 4.366475 3.207958 4.326795 4.945965 8.411486 7.065179 2.156676 2.892171 7.270528 2.227055 1.110696 2.623815 3.216393 2.979026 4.374169 5.522394 6.282975 6.604945 3.017495 0.000000 4.784712 3.140438 4.282005 5.017706 8.482360 7.147888 2.158052 2.916984 7.345071 2.213012 1.111716 3.377314 3.173675 3.032746 4.428663 5.563591 6.349206 6.656663 2.399406 1.791350 0.000000 2.366603 2.613239 4.153643 7.278402 10.654661 9.519307 3.384143 4.476594 9.593899 2.191087 2.873196 1.110620 3.282404 5.141358 6.445992 7.287629 8.483902 8.527973 3.125498 2.717787 3.879664 0.000000 2.372071 3.385706 5.353280 7.524429 10.963936 9.532639 4.018880 5.153575 9.814819 2.192903 2.848902 1.107724 4.271785 5.526273 6.931000 7.999470 8.859260 9.144836 2.657557 2.589790 3.464278 1.798120 0.000000 6.789503 4.835994 4.939194 2.476056 5.968383 4.691695 2.712119 2.168213 4.822921 4.293439 2.753549 5.107106 4.153430 1.099856 2.160640 3.510299 3.851260 4.347019 4.878089 2.555765 2.626709 5.085647 5.129923 0.000000 8.973263 6.236983 4.663576 3.334639 5.194064 5.541459 4.307418 3.037406 4.715208 6.678203 5.573435 7.593910 4.890577 3.079865 2.202969 1.078436 3.292244 2.243720 7.375142 5.774443 5.799966 7.209207 8.107107 4.109690 0.000000 11.360905 8.758807 7.359006 3.344860 2.943685 4.210109 6.635756 5.299884 3.044643 8.965260 7.646334 9.828633 7.469650 4.735980 3.306463 2.247631 2.205926 1.079639 9.631972 7.633944 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-1.22378 0.25236 -0.29088 0.01797 0.16902 -0.43870 0.44555 0.69678 -0.28624 -0.61225 -0.03043 -0.04088 -0.02223 0.07068 -0.08323 -0.85684 -0.33828 0.29766 0.24911 0.16428 -0.16527 -0.31822 0.60563 -0.91002 -0.56196 -0.22585 0.61807 -0.55459 -0.64001 0.88707 0.61186 0.09103 0.61421 0.19184 -0.05003 3.25550 0.25051 -0.03674 0.38782 -1.51662 0.76408 2.99284 -0.02905 0.51810 -0.01028 -0.04564 0.62667 -0.20902 0.00368 0.00074 -0.00094 -0.00643 -0.03329 0.01227 -0.00533 0.00259 0.00154 0.00092 0.00886 -0.06928 -0.04819 -0.05564 0.00912 -0.01540 0.05309 0.00454 0.05126 -0.00523 -0.01826 -0.00154 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22405 0.97392 1.01170 1.08702 0.91796 1.78256 1.80305 1.80284 0.22874 0.22710 0.22729 0.66975 0.92977 0.92485 0.51289 0.93444 0.95623 1.13239 0.85924 0.95608 0.88583 1.14403 0.99933 1.28594 0.32264 0.16166 0.45223 1.13248 0.85917 0.98276 0.81200 1.29120 1.07057 1.04477 0.41141 0.18644 0.34633 1.13242 0.85919 0.96321 0.89288 0.99455 1.19519 1.22460 0.18729 0.33780 0.44432 1.13261 0.85892 0.98275 0.90973 1.02855 1.25842 1.06058 0.22917 0.37065 0.35591 1.13261 0.85890 0.98422 0.90783 1.37169 0.92630 1.04857 0.42364 0.16873 0.34985 1.15921 0.83108 0.82770 0.70061 0.92102 0.95129 1.19211 0.12353 0.12122 0.41345 1.15977 0.83024 0.89504 0.74810 0.85580 1.18115 0.87026 -0.10558 0.23620 0.25666 1.15945 0.83059 0.89935 0.53851 1.00517 0.98877 1.00621 0.13019 0.08879 0.28638 1.17444 0.81401 0.74812 0.55090 0.89628 0.70366 0.95191 0.06220 -0.00669 0.13921 1.17427 0.81427 0.73135 0.66770 0.87287 0.80919 0.96724 0.07182 0.07780 0.21996 1.17432 0.81412 0.73054 0.77595 0.75903 0.96374 0.92829 0.06616 0.26283 0.16776 1.17443 0.81437 0.80090 0.09918 0.82215 0.88270 0.80386 0.15360 0.04146 0.13641 1.17427 0.81419 0.75820 0.53099 0.87519 0.93421 0.82704 -0.00842 0.21224 0.24323 1.17446 0.81390 0.78173 0.34338 0.84381 0.84362 0.84591 -0.13585 -0.07344 0.19645 1.17430 0.81419 0.75436 0.51393 0.89811 0.94517 0.80527 0.06131 0.12754 0.22700 1.17435 0.81407 0.77870 0.26489 0.72645 0.88083 0.93156 -0.03384 0.02203 0.20848 1.17435 0.81417 0.75888 0.50156 0.93535 0.92090 0.77542 0.09129 0.11140 0.22280 0.50744 0.20590 0.50852 0.24078 0.50797 0.22805 0.50293 0.21792 0.50613 0.22506 0.50882 0.24364 0.50889 0.19216 0.50786 0.19784 2.8735 2.8808 -0.2837 4.0787 -157.4588 -113.3925 -105.3997 31.8463 -2.1810 -0.4607 -32.0418 12.0245 20.0173 31.8463 -2.1810 -0.4607 -52.1621 -22.7164 -43.4190 -52.5795 -34.2367 -28.3299 -38.3456 -4.5205 -11.0332 0.9757 -12970.3911 -1061.0316 -202.4998 114.7019 -152.3545 -67.3805 -26.4890 -99.2426 -26.9076 -2034.3461 -1722.9063 -203.1945 -26.1272 -47.5264 -90.4731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.5663999999999 AuxInfo=1/0/N:16,18,12,14,11,15,10,17,13,1,8,7,9,3,5,6,4,2/E:(15,16)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26ClOO1OO1O1NN2NCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s5s6;s2;s7s10;s1s10;s2s3s7;s8;s4s14;s15;s4s9;s16s17;s10;s11;s11;s12;s12;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.279178 0.000000 5.574996 2.344661 0.000000 9.338455 7.002168 6.428705 0.000000 12.915551 10.452115 9.491553 3.583605 0.000000 11.619434 9.588086 9.141246 2.713579 2.303391 0.000000 5.075134 2.283033 2.396953 4.728825 8.173425 7.349811 0.000000 6.430889 3.566940 2.861321 3.622860 6.922909 6.322287 1.363775 0.000000 11.741603 9.412321 8.657599 2.426628 1.300094 1.293455 7.132729 5.954828 0.000000 2.805738 1.494963 3.574319 6.647776 10.212438 9.048628 2.358039 3.700335 9.068870 0.000000 4.232149 2.427606 3.621456 5.120932 8.697890 7.498488 1.477965 2.549482 7.535269 1.558271 0.000000 1.872396 2.469273 4.671381 7.567987 11.135967 9.818221 3.585468 4.875955 9.952692 1.522398 2.564407 0.000000 4.664625 1.414043 1.231163 6.002455 9.317515 8.675683 1.428896 2.404298 8.356902 2.391648 2.429960 3.569711 0.000000 7.100474 4.593124 4.180906 2.413020 5.892368 5.062515 2.316113 1.323834 4.820175 4.356631 2.906641 5.399451 3.613956 0.000000 8.532366 5.905621 5.084465 1.412388 4.551080 4.096156 3.632642 2.376861 3.591399 5.784591 4.349304 6.827456 4.779180 1.442711 0.000000 9.482081 6.592218 5.283952 2.302585 4.274865 4.557656 4.430801 3.067965 3.675954 6.739415 5.428824 7.851521 5.302654 2.629090 1.403715 0.000000 10.639557 8.134863 7.255143 1.398853 2.317723 2.347812 5.855727 4.615264 1.432879 7.918490 6.420536 8.881193 7.015738 3.580226 2.238922 2.261377 0.000000 10.757116 7.966526 6.712368 2.303057 2.917665 3.688095 5.755453 4.408425 2.572368 8.006716 6.613136 9.069637 6.707439 3.713935 2.280492 1.429265 1.394286 0.000000 2.884461 2.097283 4.091883 7.072335 10.611383 9.412065 2.976789 4.243842 9.463728 1.103489 2.211706 2.174286 2.991876 4.851780 6.251892 7.209004 8.342186 8.453624 0.000000 4.473536 3.090445 4.220666 5.014115 8.556526 7.248467 2.136718 2.931352 7.368264 2.234419 1.109188 2.620216 3.100407 3.024629 4.397942 5.549098 6.335414 6.639831 3.067699 0.000000 4.765205 3.270857 4.385210 4.850190 8.402348 7.062810 2.145485 2.887621 7.203106 2.214690 1.104718 3.224942 3.242759 2.897072 4.273045 5.458560 6.187328 6.526689 2.381725 1.799064 0.000000 2.428248 2.644867 4.560427 7.600656 11.103610 9.871213 3.692242 4.890970 9.954585 2.180106 2.909668 1.100250 3.582091 5.455672 6.823527 7.777561 8.864619 8.997263 3.085393 2.663481 3.787804 0.000000 2.418812 3.428986 5.556407 7.506430 11.056919 9.548458 4.084685 5.271144 9.824322 2.171705 2.777721 1.101915 4.385622 5.541307 6.956481 8.109396 8.870545 9.225714 2.595655 2.632889 3.152529 1.813957 0.000000 6.816137 4.758250 4.860896 2.549802 6.130393 4.886706 2.641649 2.158821 4.932822 4.172202 2.622427 5.054898 4.062498 1.102072 2.167324 3.529487 3.912376 4.387757 4.628138 2.566540 2.374647 5.198552 4.985596 0.000000 9.370194 6.298480 4.673075 3.345995 5.182843 5.638006 4.327130 3.009720 4.710003 6.682666 5.540866 7.848382 4.925781 3.048242 2.213877 1.087224 3.320349 2.265179 7.160643 5.764130 5.710200 7.735233 8.248194 4.095011 0.000000 11.735957 8.854284 7.417576 3.344806 2.821086 4.229015 6.696163 5.334488 2.970427 8.989879 7.634894 10.073500 7.544868 4.754342 3.339137 2.267643 2.209570 1.086749 9.433622 7.677315 7.574054 9.971060 10.269502 5.468618 2.767215 0.000000 1.1119678 0.1086821 0.0995316 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 8256 NPrTT= 42596 LenC2= 6596 LenP2D= 21445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.98D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1346.44024639845 -1346.55260087174 -0.112354473285 -1346.73326440091 -0.180663529174 -1345.43963674733 1.293627653584 -1346.71418968880 -1.274552941470 -1346.86428500735 -0.150095318555 -1346.86739614642 -0.003111139070 -1346.86792334196 -0.000527195542 -1346.86803765061 -0.000114308644 -1346.86806537879 -0.000027728186 -1346.86806197382 0.000003404972 -1346.86805845498 0.000003518843 -1346.86806244804 -0.000003993061 -1346.86806226196 0.000000186079 -1346.86806254855 -0.000000286588 -1346.86806256293 -0.000000014382 -1346.86806256434 -0.000000001407 -1346.86806256446 -0.000000000120 -1346.86806256447 -0.000000000013 -1346.86806256447 0.000000000000 -1346.86806256 20 1.342892212855e+03 -5.831622418566e+03 1.810262482688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13051647e+00 1.13337694e+00 -1.11602432e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.040002833 -0.002420423 0.000223045 0.012377547 -0.004561275 -0.002980286 -0.011300510 -0.066629063 0.008944079 -0.009119063 -0.007107203 0.001359403 -0.086553610 -0.052479438 0.011482212 0.012481691 0.100205251 -0.013399964 0.022689934 0.008959966 -0.002576444 -0.002335214 -0.013180863 0.002083135 0.064634437 -0.046297989 0.002273545 0.000941658 0.001914682 -0.004738845 -0.012151033 0.001519071 -0.003499738 -0.027384849 0.012764750 0.007971457 -0.008371274 0.057009662 -0.006931513 -0.011604140 -0.002631766 0.000982856 0.018397851 0.017641968 -0.003402781 -0.005022418 -0.008531429 0.001400044 0.003164461 0.012368570 -0.001759303 -0.000889686 -0.002716937 0.000426966 -0.003757509 0.005806003 0.008286395 0.001296020 -0.002277355 -0.000104263 0.000495911 -0.002273988 0.002514454 -0.001428069 0.000599536 -0.006460198 -0.000376182 -0.002750995 -0.002580494 0.003962942 0.001519977 -0.000312685 0.004762743 -0.004068196 0.000241753 -0.004914470 -0.002382513 0.000557171 0.100205251 0.022738877 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1346.89368631250 -1346.89398131874 -0.000295006242 -1346.89398250172 -0.000001182978 -1346.89398237507 0.000000126652 -1346.89398217070 0.000000204366 -1346.89394114151 0.000041029188 -1346.89393772722 0.000003414296 -1346.89394141237 -0.000003685150 -1346.89394134821 0.000000064156 -1346.89394160711 -0.000000258897 -1346.89394162068 -0.000000013575 -1346.89394162109 -0.000000000404 -1346.89394162117 -0.000000000084 -1346.89394162119 -0.000000000019 -1346.89394162116 0.000000000026 -1346.89394162 15 1.341934169493e+03 -5.787715502265e+03 1.788877921896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077863. IVT= 145898 IEndB= 145898 NGot= 939524096 MDV= 720753694 LenX= 720753694 LenY= 720711637 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715174 -18.881618 -18.839793 -18.805186 -18.803409 -18.786758 -14.223038 -14.122149 -14.092739 -10.082048 -10.036095 -10.025100 -10.018598 -10.006040 -9.996272 -9.992032 -9.964639 -9.955161 -9.193782 -7.020095 -7.005699 -7.005316 -1.117820 -1.072817 -1.059262 -0.986341 -0.979706 -0.958197 -0.841014 -0.811983 -0.790124 -0.776354 -0.752999 -0.704682 -0.671518 -0.625428 -0.609048 -0.600630 -0.552553 -0.540108 -0.525049 -0.516623 -0.503239 -0.487899 -0.484079 -0.472651 -0.457358 -0.447766 -0.441805 -0.434835 -0.421181 -0.415447 -0.413280 -0.409366 -0.399412 -0.383199 -0.373863 -0.367413 -0.348253 -0.300728 -0.290476 -0.289281 -0.282387 -0.277639 -0.275843 -0.269592 -0.266635 -0.262643 -0.243913 -0.231173 -0.152477 -0.110173 -0.058921 -0.042794 -0.028777 -0.007650 0.008784 0.015651 0.038903 0.044071 0.052188 0.067146 0.076901 0.079992 0.090609 0.096732 0.103129 0.107987 0.115702 0.122407 0.133692 0.146964 0.154269 0.188705 0.193018 0.195317 0.204352 0.207854 0.209811 0.229974 0.235751 0.253104 0.257418 0.263360 0.270790 0.274118 0.292902 0.296118 0.300989 0.305147 0.309735 0.315735 0.323975 0.333857 0.336244 0.357448 0.363061 0.366669 0.375313 0.382204 0.387525 0.397625 0.421487 0.436404 0.445371 0.460144 0.488667 0.512932 0.525119 0.533115 0.541832 0.547425 0.553197 0.576340 0.581463 0.598848 0.610883 0.631598 0.651613 0.660352 0.676129 0.689812 0.709553 0.718264 0.729903 0.740505 0.749379 0.764454 0.780412 0.790192 0.791554 0.805690 0.808142 0.831791 0.837482 0.842500 0.883243 0.891248 0.898052 0.921077 0.923201 0.967975 0.982338 0.993901 1.005065 1.044838 1.080301 1.105077 1.137100 1.147278 1.161027 1.199707 1.245056 1.316484 1.331634 1.345813 1.499921 1.556947 1.608746 1.700570 1.707287 1.728597 5.878697 5.883077 5.899755 8.660360 22.258729 22.321718 22.381127 22.414917 22.510964 22.514906 22.561280 22.618616 22.680515 31.325914 31.352327 31.492251 41.444650 41.466840 41.470926 41.503817 41.541681 217.537548 137.017087 29.115340 29.115527 29.117003 29.117238 29.116983 22.046913 22.045714 22.046762 15.958255 15.954965 15.958748 15.955256 15.956928 15.956954 15.953774 15.954912 15.954693 21.398420 20.479129 20.497779 20.498359 2.450576 2.520515 2.272852 2.257732 2.672400 2.804452 2.046253 2.144279 1.956121 1.939666 2.131685 2.042556 1.980315 2.019629 1.669680 1.770899 1.830777 1.564163 1.809774 1.427753 1.956017 1.598553 1.553481 1.797727 1.560936 2.405808 1.406815 1.583645 1.485103 1.510615 1.638143 1.453821 2.374460 2.038534 2.304371 1.531405 2.298549 1.641283 1.801206 2.107239 2.124172 2.199687 2.373681 2.461823 2.452004 2.420906 2.570794 1.787493 2.412102 2.035120 2.515699 2.402184 2.164974 2.235363 1.794093 2.366838 1.829301 1.846436 1.633601 2.880199 1.693846 1.624106 2.208880 2.216437 1.902060 1.436236 1.479283 2.159160 1.608758 2.212411 1.537434 1.559834 2.088773 2.144118 1.362423 1.893126 1.842438 1.684857 1.462932 1.991231 1.641163 2.164183 1.434026 2.332283 1.728615 1.656208 1.850952 1.762972 1.694047 1.629147 1.785191 2.030407 1.843010 1.954796 2.048179 1.930319 2.109104 1.913231 2.019120 2.283127 2.072377 2.579596 1.964387 2.775553 3.222964 2.373052 2.227752 2.274774 2.153881 2.425782 2.351008 2.933222 2.505948 2.866446 2.502756 2.529184 2.503518 2.364186 2.865040 2.788691 2.545570 2.592331 2.600133 2.422946 2.516225 2.554837 2.438340 2.714326 2.801925 2.742043 2.722475 2.806531 2.779560 2.829148 2.888760 2.639633 2.816534 2.914093 2.819296 2.927132 2.820737 2.725329 3.081643 2.766750 2.930791 2.863281 2.820302 2.666010 2.856848 3.075259 3.418087 3.230896 3.514846 3.308713 3.952854 4.932411 5.014821 5.420570 5.216147 5.346239 16.519727 16.531405 16.558765 34.774019 57.408047 57.396886 57.406396 57.414129 57.403584 57.398520 57.376632 57.392225 57.386143 80.067260 80.097235 80.044963 105.851761 105.845593 105.846345 105.843011 105.839146 561.744847 1.341934169493D+03 PT2824S Mon Dec 4 19:29:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O O N N N C C C C C C C C C H H H H H H H H 0.042033 -0.199370 -0.137118 -0.231439 -0.187297 -0.172347 -0.241222 0.072372 0.066588 -0.034044 -0.406476 -0.642760 0.270936 -0.361150 0.366028 -0.321193 0.232478 -0.306129 0.286666 0.250707 0.263981 0.279153 0.268813 0.247539 0.298950 0.294299 0.00000 -18.78676 -14.22304 -14.12215 -14.09274 -10.08205 -10.03609 -10.02510 -10.01860 -10.00604 -9.99627 -9.99203 -9.96464 -9.95516 -9.19378 -7.02009 -7.00570 -7.00532 -1.11782 -1.07282 -1.05926 -0.98634 -0.97971 -0.95820 -0.84101 -0.81198 -0.79012 -0.77635 -0.75300 -0.70468 -0.67152 -0.62543 -0.60905 -0.60063 -0.55255 -0.54011 -0.52505 -0.51662 -0.50324 -0.48790 -0.48408 -0.47265 -0.45736 -0.44777 -0.44181 -0.43484 -0.42118 -0.41545 -0.41328 -0.40937 -0.39941 -0.38320 -0.37386 -0.36741 -0.34825 -0.30073 -0.29048 -0.28928 -0.28239 -0.27764 -0.27584 -0.26959 -0.26663 -0.26264 -0.24391 -0.23117 -0.15248 -0.11017 -0.05892 -0.04279 -0.02878 -0.00765 0.00878 0.01565 0.03890 0.04407 0.05219 0.06715 0.07690 0.07999 0.09061 0.09673 0.10313 0.10799 0.11570 0.12241 0.13369 0.14696 0.15427 0.18870 0.19302 0.19532 0.20435 0.20785 0.20981 0.22997 0.23575 0.25310 0.25742 0.26336 0.27079 0.27412 0.29290 0.29612 0.30099 0.30515 0.30974 0.31574 0.32398 0.33386 0.33624 0.35745 0.36306 0.36667 0.37531 0.38220 0.38752 0.39762 0.42149 0.43640 0.44537 0.46014 0.48867 0.51293 0.52512 0.53311 0.54183 0.54743 0.55320 0.57634 0.58146 0.59885 0.61088 0.63160 0.65161 0.66035 0.67613 0.68981 0.70955 0.71826 0.72990 0.74050 0.74938 0.76445 0.78041 0.79019 0.79155 0.80569 0.80814 0.83179 0.83748 0.84250 0.88324 0.89125 0.89805 0.92108 0.92320 0.96797 0.98234 0.99390 1.00506 1.04484 1.08030 1.10508 1.13710 1.14728 1.16103 1.19971 1.24506 1.31648 1.33163 1.34581 1.49992 1.55695 1.60875 1.70057 1.70729 1.72860 5.87870 5.88308 5.89975 8.66036 22.25873 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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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22402 0.97425 1.01181 1.08794 0.92398 1.78203 1.80339 1.80172 0.22924 0.22737 0.22767 0.65672 0.93046 0.90725 0.56132 0.96762 0.94816 1.13247 0.85918 0.95982 0.90357 1.12696 0.98971 1.28108 0.33110 0.18387 0.45040 1.13257 0.85910 0.98575 0.83515 1.28967 1.04014 1.04179 0.42397 0.20065 0.36014 1.13241 0.85921 0.96228 0.89033 0.98977 1.19903 1.22629 0.18025 0.33957 0.44379 1.13279 0.85881 0.99238 0.93553 0.99487 1.22377 1.05902 0.25633 0.38106 0.37879 1.13279 0.85878 0.99404 0.93419 1.36924 0.86212 1.04505 0.45003 0.18183 0.37201 1.15921 0.83107 0.83046 0.69177 0.91829 0.95226 1.19374 0.13360 0.09984 0.41833 1.15989 0.83013 0.90239 0.77602 0.83742 1.16988 0.86006 -0.08769 0.22810 0.25787 1.15960 0.83055 0.89049 0.62845 0.97919 0.96260 0.98855 0.12267 0.07576 0.31140 1.17446 0.81402 0.74773 0.54820 0.87460 0.70968 0.96032 0.02141 -0.01138 0.15847 1.17427 0.81426 0.73238 0.66567 0.87359 0.80691 0.97208 0.08137 0.07172 0.22051 1.17441 0.81412 0.73074 0.79334 0.72096 0.95347 0.93440 0.08108 0.21559 0.19815 1.17450 0.81437 0.80111 0.11736 0.80836 0.87316 0.79366 0.15358 0.03534 0.14419 1.17428 0.81418 0.75957 0.52904 0.88121 0.93215 0.81693 -0.01752 0.19939 0.24499 1.17447 0.81392 0.78005 0.35392 0.85209 0.82878 0.84313 -0.13656 -0.07435 0.20440 1.17434 0.81419 0.75555 0.52631 0.89727 0.94220 0.79050 0.05052 0.12753 0.22799 1.17434 0.81413 0.77880 0.24589 0.73171 0.88240 0.92629 -0.05889 0.02757 0.20381 1.17438 0.81417 0.76017 0.51034 0.93913 0.91391 0.76551 0.09192 0.10745 0.22183 0.51164 0.20701 0.50924 0.23323 0.50993 0.22670 0.50521 0.21218 0.50719 0.22614 0.50881 0.24410 0.50479 0.19881 0.50381 0.19952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O O N N N C C C C C C C C C H H H H H H H H -0.008798 -0.218147 -0.168917 -0.222932 -0.213340 -0.200098 -0.228575 0.065929 0.050739 0.002488 -0.412768 -0.616270 0.284382 -0.334226 0.360133 -0.306406 0.273949 -0.298820 0.281350 0.257530 0.263363 0.282612 0.266665 0.247089 0.296404 0.296663 0.00000 1.14580060e+00 1.07279307e+00 -5.86949932e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9123 2.7268 -0.1492 3.9924 -164.3563 -115.7364 -105.9754 32.4608 0.0175 0.7300 -35.6669 12.9529 22.7139 32.4608 0.0175 0.7300 -53.2510 -28.9463 -30.8306 -57.9755 -54.0545 -18.5776 -37.4236 -6.9063 -10.5793 5.8902 -13645.0234 -1220.5369 -145.4115 16.8135 -45.0603 -140.9498 -13.1090 -35.8274 -16.8415 -2162.5558 -1763.2156 -220.4104 -3.6773 -16.7020 -117.6672 0 -1346.8939416 3.295E-9 2.149E-5 -26.5174503,9.6301974,16.8872529,24.1337966,0.0130084,0.5427447 C01 [X(C9H8Cl1N3O5)] 1.1458006 1.0727931 -0.058695 @ -0.000009091 -0.000000294 -0.000000627 -0.000070171 -0.000064162 0.000027402 0.000000404 0.000012774 -0.000006609 -0.000010336 -0.000002265 -0.000014960 -0.000007259 -0.000002469 -0.000002861 -0.000003086 0.000000776 -0.000000129 -0.000009529 -0.000000830 -0.000012153 0.000013650 0.000019958 -0.000003599 0.000007547 -0.000015398 0.000012143 -0.000022184 0.000029717 -0.000009370 0.000030269 -0.000033025 -0.000017259 0.000022982 0.000008715 0.000003875 0.000103798 0.000028931 -0.000007514 -0.000022466 0.000022721 0.000050890 0.000018940 -0.000028694 -0.000012409 -0.000022174 0.000004870 -0.000011137 -0.000010089 0.000029804 0.000003703 0.000017047 -0.000022976 -0.000001149 -0.000010035 0.000007433 -0.000004519 0.000002996 0.000004783 0.000001780 0.000003840 0.000007148 -0.000001324 -0.000013022 0.000000283 0.000003252 -0.000002300 -0.000000435 0.000009962 -0.000010174 -0.000007846 -0.000004314 0.000003178 0.000000684 -0.000001551 -0.000002734 -0.000000201 -0.000001523 265.5663999999999 AuxInfo=1/0/N:16,18,12,14,11,15,10,17,13,1,8,7,9,3,5,6,4,2/E:(15,16)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26ClOO1OO1O1NN2NCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s5s6;s2;s7s10;s1s10;s2s3s7;s8;s4s14;s15;s4s9;s16s17;s10;s11;s11;s12;s12;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000221602 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H8ClN3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.5663999999999 0 1 AuxInfo=1/0/N:16,18,12,14,11,15,10,17,13,1,8,7,9,3,5,6,4,2/E:(15,16)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26ClOO1OO1O1NN2NCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s5s6;s2;s7s10;s1s10;s2s3s7;s8;s4s14;s15;s4s9;s16s17;s10;s11;s11;s12;s12;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-557.inp" -scrdir="/scratch/" chk=000221602-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 000221602 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 35 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000195 0.000042 0.016990 0.004845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.823727e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1310.0094630318 204 476 204 70 70 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.5663999999999 AuxInfo=1/0/N:16,18,12,14,11,15,10,17,13,1,8,7,9,3,5,6,4,2/E:(15,16)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26ClOO1OO1O1NN2NCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s5s6;s2;s7s10;s1s10;s2s3s7;s8;s4s14;s15;s4s9;s16s17;s10;s11;s11;s12;s12;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.279178 0.000000 5.574996 2.344661 0.000000 9.338455 7.002169 6.428705 0.000000 12.915551 10.452115 9.491553 3.583605 0.000000 11.619434 9.588086 9.141246 2.713579 2.303391 0.000000 5.075134 2.283033 2.396953 4.728825 8.173424 7.349810 0.000000 6.430888 3.566940 2.861320 3.622860 6.922909 6.322287 1.363775 0.000000 11.741603 9.412321 8.657599 2.426628 1.300094 1.293455 7.132728 5.954828 0.000000 2.805738 1.494964 3.574319 6.647776 10.212438 9.048628 2.358039 3.700334 9.068870 0.000000 4.232149 2.427606 3.621456 5.120932 8.697891 7.498489 1.477965 2.549482 7.535269 1.558271 0.000000 1.872395 2.469273 4.671381 7.567987 11.135967 9.818221 3.585468 4.875955 9.952692 1.522398 2.564406 0.000000 4.664625 1.414043 1.231163 6.002456 9.317515 8.675683 1.428896 2.404298 8.356903 2.391648 2.429959 3.569710 0.000000 7.100474 4.593125 4.180905 2.413020 5.892368 5.062515 2.316113 1.323834 4.820175 4.356631 2.906642 5.399452 3.613957 0.000000 8.532366 5.905622 5.084465 1.412389 4.551080 4.096156 3.632642 2.376861 3.591399 5.784591 4.349304 6.827456 4.779180 1.442710 0.000000 9.482080 6.592218 5.283951 2.302586 4.274865 4.557656 4.430800 3.067965 3.675954 6.739415 5.428824 7.851521 5.302654 2.629089 1.403715 0.000000 10.639557 8.134863 7.255143 1.398853 2.317723 2.347812 5.855726 4.615264 1.432879 7.918489 6.420536 8.881193 7.015739 3.580226 2.238922 2.261378 0.000000 10.757116 7.966526 6.712368 2.303057 2.917665 3.688095 5.755453 4.408425 2.572368 8.006716 6.613136 9.069637 6.707439 3.713935 2.280492 1.429266 1.394286 0.000000 2.884461 2.097282 4.091883 7.072335 10.611383 9.412065 2.976789 4.243841 9.463728 1.103489 2.211705 2.174286 2.991876 4.851781 6.251892 7.209003 8.342186 8.453624 0.000000 4.473536 3.090445 4.220665 5.014114 8.556525 7.248467 2.136717 2.931351 7.368263 2.234419 1.109188 2.620216 3.100407 3.024629 4.397941 5.549098 6.335413 6.639831 3.067699 0.000000 4.765205 3.270858 4.385210 4.850190 8.402348 7.062810 2.145485 2.887621 7.203106 2.214690 1.104719 3.224942 3.242759 2.897073 4.273045 5.458560 6.187328 6.526689 2.381725 1.799064 0.000000 2.428249 2.644868 4.560427 7.600655 11.103610 9.871213 3.692242 4.890969 9.954585 2.180106 2.909667 1.100251 3.582091 5.455672 6.823527 7.777560 8.864618 8.997262 3.085392 2.663481 3.787804 0.000000 2.418812 3.428987 5.556407 7.506430 11.056919 9.548458 4.084686 5.271145 9.824323 2.171705 2.777722 1.101916 4.385623 5.541308 6.956482 8.109397 8.870546 9.225715 2.595655 2.632890 3.152529 1.813957 0.000000 6.816137 4.758250 4.860895 2.549802 6.130393 4.886706 2.641648 2.158821 4.932822 4.172202 2.622427 5.054898 4.062498 1.102073 2.167324 3.529488 3.912376 4.387757 4.628137 2.566539 2.374647 5.198551 4.985597 0.000000 9.370194 6.298480 4.673075 3.345995 5.182843 5.638006 4.327129 3.009720 4.710002 6.682666 5.540866 7.848382 4.925782 3.048242 2.213877 1.087223 3.320349 2.265178 7.160643 5.764130 5.710200 7.735233 8.248194 4.095011 0.000000 11.735957 8.854284 7.417576 3.344807 2.821086 4.229015 6.696163 5.334488 2.970427 8.989879 7.634895 10.073500 7.544868 4.754342 3.339138 2.267643 2.209571 1.086750 9.433622 7.677315 7.574055 9.971060 10.269503 5.468619 2.767215 0.000000 C9H8ClN3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.5663999999999 AuxInfo=1/0/N:16,18,12,14,11,15,10,17,13,1,8,7,9,3,5,6,4,2/E:(15,16)/CRV:1.3,2.3,4.3,6.3,8.3,9.3,11.2,14.1,15.1,16.1/rA:26ClOO1OO1O1NN2NCCCC3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s7;s5s6;s2;s7s10;s1s10;s2s3s7;s8;s4s14;s15;s4s9;s16s17;s10;s11;s11;s12;s12;s14;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1119677 0.1086821 0.0995316 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= 8256 NPrTT= 42596 LenC2= 6596 LenP2D= 21445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.98D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 187 187 187 187 187 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1346.45051338971 -1346.55083918752 -0.100325797816 -1346.68931183669 -0.138472649166 -1342.38530437844 4.304007458249 -1346.20684971532 -3.821545336879 -1346.76791387454 -0.561064159225 -1346.65009664766 0.117817226888 -1346.88422371948 -0.234127071820 -1346.89121738190 -0.006993662428 -1346.89372230322 -0.002504921314 -1346.89388430223 -0.000161999008 -1346.89392927680 -0.000044974573 -1346.89393304104 -0.000003764237 -1346.89390523208 0.000027808957 -1346.89390442030 0.000000811782 -1346.89390518183 -0.000000761533 -1346.89390487540 0.000000306434 -1346.89390557097 -0.000000695575 -1346.89390561341 -0.000000042439 -1346.89390561525 -0.000000001839 -1346.89390561534 -0.000000000089 -1346.89390561533 0.000000000011 -1346.89390561533 -0.000000000005 -1346.89390562 23 1.341934349197e+03 -5.787715761991e+03 1.788878044147e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078195. IVT= 146230 IEndB= 146230 NGot= 402653184 MDV= 183882450 LenX= 183882450 LenY= 183840393 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= 20910 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222939990. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.16D-14 1.23D-09 XBig12= 1.70D+03 3.76D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.16D-14 1.23D-09 XBig12= 9.42D+02 8.25D+00. 78 vectors produced by pass 2 Test12= 1.16D-14 1.23D-09 XBig12= 2.53D+00 2.19D-01. 78 vectors produced by pass 3 Test12= 1.16D-14 1.23D-09 XBig12= 3.15D-03 6.76D-03. 72 vectors produced by pass 4 Test12= 1.16D-14 1.23D-09 XBig12= 1.17D-06 1.47D-04. 19 vectors produced by pass 5 Test12= 1.16D-14 1.23D-09 XBig12= 1.12D-10 1.20D-06. 2 vectors produced by pass 6 Test12= 1.16D-14 1.23D-09 XBig12= 3.18D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.606 -21.060 151.139 6.820 3.709 68.861 736.855 -86.063 379.102 19.905 15.395 107.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1262.900S Mon Dec 4 19:35:24 2017 -100.71517 -18.88162 -18.83979 -18.80518 -18.80341 -18.78675 -14.22304 -14.12214 -14.09274 -10.08204 -10.03610 -10.02509 -10.01860 -10.00603 -9.99627 -9.99203 -9.96464 -9.95516 -9.19378 -7.02009 -7.00570 -7.00531 -1.11782 -1.07282 -1.05926 -0.98634 -0.97970 -0.95820 -0.84101 -0.81198 -0.79012 -0.77635 -0.75300 -0.70468 -0.67152 -0.62543 -0.60905 -0.60063 -0.55255 -0.54011 -0.52505 -0.51662 -0.50324 -0.48790 -0.48408 -0.47265 -0.45735 -0.44777 -0.44181 -0.43483 -0.42118 -0.41545 -0.41328 -0.40937 -0.39941 -0.38320 -0.37387 -0.36741 -0.34825 -0.30073 -0.29048 -0.28928 -0.28238 -0.27764 -0.27584 -0.26959 -0.26663 -0.26264 -0.24391 -0.23117 -0.15248 -0.11017 -0.05892 -0.04279 -0.02878 -0.00764 0.00878 0.01565 0.03891 0.04407 0.05219 0.06715 0.07690 0.08000 0.09061 0.09673 0.10313 0.10799 0.11570 0.12241 0.13370 0.14697 0.15428 0.18871 0.19302 0.19531 0.20438 0.20786 0.20982 0.22998 0.23575 0.25310 0.25742 0.26335 0.27079 0.27411 0.29291 0.29612 0.30099 0.30515 0.30973 0.31573 0.32397 0.33385 0.33625 0.35746 0.36307 0.36668 0.37532 0.38220 0.38752 0.39763 0.42151 0.43641 0.44538 0.46015 0.48866 0.51294 0.52512 0.53311 0.54184 0.54744 0.55321 0.57634 0.58147 0.59885 0.61089 0.63159 0.65161 0.66037 0.67613 0.68981 0.70956 0.71826 0.72990 0.74051 0.74939 0.76446 0.78040 0.79021 0.79156 0.80571 0.80815 0.83180 0.83750 0.84251 0.88325 0.89125 0.89806 0.92110 0.92320 0.96797 0.98235 0.99390 1.00506 1.04484 1.08031 1.10508 1.13711 1.14728 1.16101 1.19970 1.24504 1.31648 1.33163 1.34581 1.49993 1.55696 1.60869 1.70058 1.70731 1.72860 5.87872 5.88308 5.89977 8.66037 22.25873 22.32172 22.38112 22.41492 22.51096 22.51491 22.56129 22.61862 22.68051 31.32591 31.35233 31.49225 41.44465 41.46684 41.47093 41.50382 41.54168 217.53755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl O O O O O N N N C C C C C C C C C H H H H H H H H -0.008810 -0.218190 -0.168912 -0.222924 -0.213337 -0.200081 -0.228524 0.065938 0.050739 0.002590 -0.412737 -0.616300 0.284355 -0.334218 0.360193 -0.306441 0.273852 -0.298799 0.281331 0.257513 0.263327 0.282614 0.266668 0.247072 0.296419 0.296661 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 O O O O O N N N C C C C C C C C C -0.008810 -0.218190 -0.168912 -0.222924 -0.213337 -0.200081 -0.228524 0.065938 0.050739 0.283922 0.108103 -0.067018 0.284355 -0.087146 0.360193 -0.010022 0.273852 -0.002138 0.00000 -1.20546542e+00 -1.00302818e+00 -8.89479248e-02 3.57605872e+02 -2.10599009e+01 1.51138822e+02 6.81967648e+00 3.70930943e+00 6.88611357e+01 -10.0638 -3.9065 -2.9054 -0.0010 -0.0006 0.0009 22.4594 34.5644 37.2179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4190 34.5486 37.1736 56.4012 78.1941 89.8290 120.0041 143.5518 155.9221 167.9399 197.6324 213.6562 259.6750 313.1221 324.1500 374.1685 387.4018 414.2557 453.7477 532.8893 557.1597 563.0426 630.3192 640.5941 652.3731 671.4387 680.6125 707.5179 724.8701 738.3740 813.6906 828.0743 847.7096 897.8406 912.2320 915.5025 918.9557 945.2864 992.5930 1006.4658 1020.6567 1046.2681 1098.4061 1132.9844 1157.1966 1160.2855 1168.6848 1194.3016 1208.0772 1224.0645 1262.3444 1266.9608 1309.7299 1329.4352 1343.8985 1360.0037 1366.6610 1380.2291 1430.8180 1481.8529 1496.4096 1551.9395 1583.0199 1743.2301 2968.5537 3039.2899 3048.5121 3059.9919 3062.7079 3135.3324 3241.6149 3260.3749 7.0805 8.7269 8.5666 9.1734 7.4643 6.4426 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