Gaussian 09 GINC-KIMIK2067 CBGUSER 000282566 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 263.67789999999985 0 1 AuxInfo=1/0/N:15,14,12,11,8,9,16,17,7,10,5,4,6,13,18,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:29ClSOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s4s6;s5;s6s8;s3;s4;s5;s2s10;s11;s12s14;s13;s16;s1s2s17;s7;s8;s9;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29907.inp" -scrdir="/scratch/" chk=000282566.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000282566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 13 18 6 10 5 7 11 8 12 7 9 19 9 20 21 13 22 23 14 24 15 25 16 15 26 27 17 28 18 29 1.6866 1.7443 1.7491 1.3806 1.4617 1.4229 1.4219 1.4348 1.4281 1.432 1.3833 1.4253 1.0876 1.3745 1.0911 1.0845 1.4779 1.1079 1.1079 1.3704 1.0888 1.371 1.0892 1.3629 1.428 1.0896 1.088 1.4427 1.081 1.3628 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 6 5 5 7 4 4 8 3 3 7 4 4 6 5 5 9 6 6 8 3 3 3 13 13 22 4 4 14 5 5 15 2 2 10 11 11 15 12 12 14 13 13 17 16 16 18 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 10 7 11 11 8 12 12 7 9 9 6 19 19 9 20 20 8 21 21 13 22 23 22 23 23 14 24 24 15 25 25 10 16 16 15 26 26 14 27 27 17 28 28 18 29 29 2 17 17 91.2741 118.4632 119.5476 119.0001 121.4523 119.2658 119.1886 121.5456 113.4125 124.2602 122.3273 119.0847 120.4987 120.4166 121.2213 118.59 120.1886 118.5533 120.8217 120.625 102.3192 108.9196 108.9202 112.7185 112.7155 110.8084 120.381 118.4752 121.1438 120.5492 118.5772 120.8736 117.5268 111.5821 130.891 120.6233 120.8532 118.5235 120.2577 121.064 118.6783 112.9225 125.4227 121.6548 112.6117 122.2788 125.1095 121.6444 126.746 111.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 18 18 13 13 10 10 6 6 6 7 7 11 11 5 5 11 11 5 5 7 7 4 4 12 12 4 4 8 8 3 3 9 9 3 3 7 7 5 5 20 20 3 3 22 22 23 23 4 4 24 24 5 5 25 25 2 2 10 10 11 11 26 26 13 13 28 28 16 16 29 29 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 13 13 18 18 6 6 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 10 16 1 17 7 9 13 22 23 8 12 8 12 6 19 6 19 14 24 14 24 9 20 9 20 15 25 15 25 4 19 4 19 8 21 8 21 6 21 6 21 2 16 2 16 2 16 15 26 15 26 14 27 14 27 17 28 17 28 12 27 12 27 18 29 18 29 1 2 1 2 179.9988 0.0 179.9999 0.0002 179.9963 -0.0042 -179.9894 60.4899 -60.472 -0.0001 179.9999 180.0 0.0 0.0001 179.9999 180.0 -0.0002 0.0 -179.9999 -179.9998 0.0002 0.0002 -179.9998 -179.9999 0.0002 -0.0001 180.0 180.0 0.0 179.9994 -0.0004 -0.0001 -179.9999 -179.9993 0.0005 0.0001 180.0 -0.0002 180.0 179.9998 -0.0001 0.0212 -179.9802 116.8442 -63.1572 -116.8011 63.1975 -0.0001 -179.9999 179.9999 0.0 0.0 -179.9998 180.0 0.0001 -0.0002 -179.9981 -179.9988 0.0032 0.0 179.9999 179.9999 -0.0003 0.0003 179.9991 179.9984 -0.0029 180.0 -0.0003 0.0013 -179.9991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7929 LenP2D= 25313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.31D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00874 0.01052 0.01519 0.01629 0.01703 0.01727 0.01743 0.01880 0.01911 0.01917 0.01925 0.01937 0.01964 0.02045 0.02065 0.02068 0.02068 0.02094 0.02116 0.02172 0.02175 0.02207 0.02280 0.02281 0.06704 0.07485 0.11537 0.13746 0.14187 0.15478 0.16000 0.16000 0.16000 0.16000 0.16001 0.16012 0.16104 0.17269 0.21822 0.22000 0.22321 0.22738 0.23532 0.24306 0.24378 0.24499 0.24738 0.24812 0.26114 0.28276 0.28882 0.31634 0.32740 0.32826 0.33113 0.34703 0.34869 0.34920 0.34987 0.35067 0.35125 0.35684 0.35822 0.35962 0.36289 0.37421 0.38204 0.38510 0.39537 0.40042 0.40463 0.41391 0.41886 0.43291 0.47252 0.48823 0.48859 0.49441 0.50215 0.52130 0.55185 RFO step: Lambda=-2.16309113D-07. 1 2 0.00099542 0.00000071 0.00000044 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3.38209 3.41732 3.40621 2.66322 2.77006 2.74324 2.69877 2.71511 2.70439 2.71068 2.64250 2.70863 2.06885 2.63954 2.07200 2.06711 2.84516 2.09923 2.09921 2.63751 2.07188 2.63802 2.07263 2.61776 2.70870 2.07050 2.06994 2.73026 2.06639 2.60836 2.06221 1.55401 2.06208 2.08324 2.07178 2.12817 2.06862 2.08086 2.13371 2.02045 2.15450 2.10824 2.10165 2.10313 2.07841 2.12041 2.07606 2.08671 2.08420 2.11121 2.08777 1.87565 1.92026 1.91944 1.92798 1.92863 1.89210 2.10690 2.07552 2.10077 2.10739 2.07488 2.10092 2.09620 1.94619 2.24079 2.10354 2.09486 2.08479 2.09591 2.09978 2.08750 1.99398 2.14775 2.14145 1.95552 2.16822 2.15945 2.09076 2.21736 1.97507 -3.14107 -0.00037 -3.14152 0.00032 3.13336 -0.00808 -3.13690 1.04636 -1.03665 -0.00004 3.14117 -3.14089 0.00031 -0.00045 -3.14157 3.14038 -0.00074 0.00003 3.14137 -3.14080 0.00054 0.00045 -3.14150 -3.14074 0.00049 -0.00040 -3.14153 3.14079 -0.00033 -3.14091 0.00022 0.00054 -3.14152 3.14131 -0.00020 -0.00013 3.14154 -0.00037 3.14114 3.14158 -0.00009 -0.00258 3.14007 2.09246 -1.04808 -2.09700 1.04565 -0.00030 3.14120 3.14155 -0.00013 0.00014 -3.14129 3.14126 -0.00017 0.00034 -3.14134 3.14095 -0.00073 0.00022 -3.14154 -3.14128 0.00014 -0.00010 3.14136 3.14159 -0.00014 -3.14152 -0.00020 0.00022 3.14153 -0.00008 0.00013 -0.00013 -0.00002 -0.00005 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00004 0.00004 0.00001 0.00001 0.00005 0.00001 0.00009 0.00002 0.00004 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00006 0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00005 -0.00005 0.00000 -0.00006 0.00006 0.00005 -0.00005 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00020 0.00009 -0.00031 -0.00007 0.00004 0.00001 0.00011 0.00008 0.00004 0.00008 0.00004 0.00003 -0.00002 0.00006 0.00002 0.00001 0.00000 0.00003 0.00003 0.00003 0.00001 0.00003 0.00001 0.00000 0.00010 0.00001 0.00001 0.00006 0.00002 0.00012 0.00000 -0.00001 -0.00008 0.00001 0.00000 0.00000 0.00003 0.00002 -0.00005 0.00007 -0.00016 0.00009 -0.00008 0.00004 0.00004 -0.00001 -0.00008 0.00008 -0.00005 -0.00006 0.00011 0.00018 0.00001 0.00001 -0.00009 -0.00008 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00025 0.00005 0.00019 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00011 0.00019 -0.00008 0.00000 -0.00018 0.00019 -0.00004 -0.00003 0.00007 -0.00002 -0.00005 0.00003 0.00005 -0.00014 -0.00014 0.00014 0.00013 0.00016 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00013 -0.00009 -0.00005 -0.00001 -0.00020 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00005 0.00040 -0.00029 0.00003 -0.00025 -0.00009 -0.00005 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00002 -0.00003 0.00000 0.00001 0.00009 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00003 0.00000 0.00001 0.00002 0.00013 0.00000 0.00002 0.00003 0.00018 0.00000 0.00002 0.00003 -0.00005 0.00006 0.00000 -0.00006 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00007 -0.00003 0.00010 0.00002 -0.00009 0.00007 -0.00018 -0.00012 0.00002 0.00018 0.00010 0.00000 -0.00001 -0.00003 0.00005 0.00000 -0.00006 0.00006 -0.00005 -0.00033 0.00038 0.00000 0.00005 -0.00005 -0.00001 0.00007 -0.00006 0.00018 0.00013 -0.00030 -0.00002 -0.00021 0.00024 0.00021 -0.00020 -0.00001 0.00074 0.00086 -0.00045 -0.00088 -0.00068 -0.00085 0.00012 0.00008 0.00014 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00006 -0.00003 0.00003 -0.00003 -0.00002 0.00000 0.00001 -0.00011 -0.00014 0.00005 0.00003 0.00011 0.00004 -0.00007 -0.00014 0.00004 0.00012 -0.00002 0.00005 -0.00054 -0.00068 -0.00070 -0.00083 -0.00052 -0.00065 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00067 -0.00030 -0.00054 -0.00018 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00031 -0.00037 -0.00005 0.00021 0.00068 -0.00010 0.00037 -0.00025 0.00049 -0.00061 -0.00005 -0.00021 -0.00008 0.00006 0.00006 0.00004 0.00008 0.00005 0.00009 0.00000 0.00003 0.00002 0.00002 0.00009 0.00004 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00010 0.00002 0.00003 0.00019 0.00002 0.00014 0.00004 0.00017 -0.00007 0.00002 0.00003 -0.00005 0.00010 0.00001 -0.00011 0.00007 -0.00015 0.00008 -0.00010 0.00003 0.00007 -0.00007 -0.00011 0.00018 -0.00003 -0.00015 0.00018 0.00000 -0.00010 0.00003 0.00009 0.00002 -0.00003 -0.00001 -0.00006 0.00008 -0.00001 -0.00006 0.00007 -0.00029 -0.00028 0.00057 -0.00001 0.00007 -0.00007 -0.00001 0.00007 -0.00006 0.00006 0.00032 -0.00038 -0.00003 -0.00040 0.00042 0.00017 -0.00023 0.00006 0.00073 0.00080 -0.00041 -0.00082 -0.00082 -0.00099 0.00026 0.00022 0.00030 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00013 -0.00015 0.00003 0.00001 0.00012 0.00005 -0.00006 -0.00013 0.00004 0.00011 -0.00002 0.00005 -0.00067 -0.00076 -0.00075 -0.00084 -0.00072 -0.00081 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00063 -0.00028 -0.00054 -0.00020 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00028 -0.00034 -0.00006 0.00019 0.00063 -0.00009 0.00035 3.38183 3.41782 3.40560 2.66317 2.76986 2.74317 2.69883 2.71517 2.70444 2.71077 2.64255 2.70872 2.06885 2.63957 2.07202 2.06713 2.84525 2.09927 2.09923 2.63753 2.07191 2.63805 2.07266 2.61779 2.70880 2.07053 2.06997 2.73045 2.06641 2.60850 2.06225 1.55419 2.06201 2.08327 2.07180 2.12811 2.06871 2.08088 2.13360 2.02051 2.15435 2.10832 2.10155 2.10316 2.07848 2.12034 2.07595 2.08689 2.08417 2.11106 2.08795 1.87565 1.92015 1.91947 1.92807 1.92864 1.89207 2.10689 2.07545 2.10084 2.10737 2.07482 2.10099 2.09591 1.94592 2.24136 2.10353 2.09493 2.08472 2.09590 2.09985 2.08744 1.99405 2.14807 2.14107 1.95549 2.16782 2.15987 2.09093 2.21713 1.97513 -3.14034 0.00043 3.14125 -0.00050 3.13254 -0.00908 -3.13663 1.04657 -1.03635 -0.00005 3.14118 -3.14090 0.00033 -0.00045 -3.14155 3.14038 -0.00073 0.00003 3.14136 -3.14080 0.00054 0.00044 -3.14145 -3.14078 0.00051 -0.00042 -3.14154 3.14080 -0.00032 -3.14104 0.00006 0.00057 -3.14150 3.14143 -0.00015 -0.00018 3.14142 -0.00033 3.14125 3.14156 -0.00004 -0.00325 3.13931 2.09171 -1.04892 -2.09772 1.04484 -0.00030 3.14121 3.14155 -0.00013 0.00015 -3.14129 3.14126 -0.00017 -0.00029 3.14156 3.14041 -0.00093 0.00022 -3.14153 -3.14129 0.00015 -0.00009 -3.14154 3.14125 -0.00020 -3.14133 0.00043 0.00013 -3.14130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000027 0.006427 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.511123e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 13 18 6 10 5 7 11 8 12 7 9 19 9 20 21 13 22 23 14 24 15 25 16 15 26 27 17 28 18 29 1.7897 1.8084 1.8025 1.4093 1.4659 1.4517 1.4281 1.4368 1.4311 1.4344 1.3983 1.4333 1.0948 1.3968 1.0965 1.0939 1.5056 1.1109 1.1109 1.3957 1.0964 1.396 1.0968 1.3853 1.4334 1.0957 1.0954 1.4448 1.0935 1.3803 1.0913 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 13 6 5 5 7 4 4 8 3 3 7 4 4 6 5 5 9 6 6 8 3 3 3 13 13 22 4 4 14 5 5 15 2 2 10 11 11 15 12 12 14 13 13 17 16 16 18 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 10 7 11 11 8 12 12 7 9 9 6 19 19 9 20 20 8 21 21 13 22 23 22 23 23 14 24 24 15 25 25 10 16 16 15 26 26 14 27 27 17 28 28 18 29 29 2 17 17 89.0383 118.1487 119.361 118.704 121.935 118.523 119.2246 122.2523 115.7631 123.4435 120.7933 120.4158 120.5002 119.0839 121.4908 118.9493 119.5599 119.416 120.9635 119.6205 107.467 110.0227 109.976 110.465 110.5022 108.4096 120.7166 118.9183 120.3651 120.7444 118.8818 120.3738 120.1036 111.5087 128.3876 120.5237 120.0268 119.4494 120.0866 120.3085 119.6049 114.2469 123.057 122.6961 112.043 124.2296 123.7274 119.7917 127.0452 113.1631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 18 18 13 13 10 10 6 6 6 7 7 11 11 5 5 11 11 5 5 7 7 4 4 12 12 4 4 8 8 3 3 9 9 3 3 7 7 5 5 20 20 3 3 22 22 23 23 4 4 24 24 5 5 25 25 2 2 10 10 11 11 26 26 13 13 28 28 16 16 29 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 13 13 18 18 6 6 10 10 10 5 5 5 5 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 10 16 1 17 7 9 13 22 23 8 12 8 12 6 19 6 19 14 24 14 24 9 20 9 20 15 25 15 25 4 19 4 19 8 21 8 21 6 21 6 21 2 16 2 16 2 16 15 26 15 26 14 27 14 27 17 28 17 28 12 27 12 27 18 29 18 29 1 2 1 -179.9702 -0.0213 180.0041 0.0186 179.5284 -0.4632 -179.7309 59.9519 -59.3956 -0.0024 179.9755 -179.96 0.018 -0.0256 -179.9987 179.9306 -0.0425 0.002 179.9873 -179.9544 0.0308 0.026 -179.9944 -179.9513 0.0283 -0.023 -179.9962 179.9541 -0.019 -179.9611 0.0125 0.0308 -179.9956 179.9839 -0.0117 -0.0074 179.9971 -0.0214 179.9742 179.9992 -0.0052 -0.1477 179.9129 119.889 -60.0504 -120.1492 59.9115 -0.0174 179.9774 179.9975 -0.0077 0.0079 -179.9825 179.9807 -0.0098 0.0196 180.0143 179.9632 -0.0421 0.0125 -179.9969 -179.9823 0.0083 -0.0055 -180.0135 179.9997 -0.0083 -179.9956 -0.0114 0.0124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.67789999999985 AuxInfo=1/0/N:15,14,12,11,8,9,16,17,7,10,5,4,6,13,18,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:29ClSOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s4s6;s5;s6s8;s3;s4;s5;s2s10;s11;s12s14;s13;s16;s1s2s17;s7;s8;s9;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.999939 0.000000 5.598531 2.598608 0.000000 8.659016 5.833978 3.630158 0.000000 9.595733 6.652351 4.173122 1.422921 0.000000 6.920938 3.930989 1.380588 2.418161 2.796164 0.000000 7.254381 4.412104 2.310255 1.421874 2.458030 1.383313 0.000000 9.296972 6.297438 3.700190 2.459853 1.428076 2.406962 2.822258 0.000000 8.054236 5.061352 2.480508 2.836922 2.442048 1.425281 2.460414 1.374508 0.000000 5.539027 2.758523 1.461739 4.857911 5.098232 2.442600 3.664142 4.254293 2.881598 0.000000 9.319812 6.694981 4.801519 1.434761 2.462271 3.741798 2.491830 3.766537 4.271314 6.137242 0.000000 10.983700 8.062268 5.604010 2.462279 1.432012 4.228044 3.761945 2.495972 3.753749 6.507906 2.816885 0.000000 4.153837 1.744303 2.289669 5.919791 6.381365 3.604431 4.579178 5.669357 4.309920 1.477865 7.058344 7.810395 0.000000 10.690025 8.042187 6.030780 2.434208 2.818379 4.852323 3.737975 4.246310 5.084785 7.291586 1.370407 2.427276 8.313222 0.000000 11.465305 8.657216 6.374771 2.823455 2.434329 5.053537 4.245215 3.744366 4.876294 7.455475 2.431225 1.370968 8.650068 1.427990 0.000000 3.970506 2.578561 3.638169 7.264916 7.655684 4.913547 5.937987 6.834545 5.460242 2.584301 8.420129 9.075787 1.362894 9.668247 9.967069 0.000000 2.729862 2.583131 4.526659 8.108226 8.684204 5.890292 6.713509 8.008305 6.647552 3.787900 9.124853 10.116051 2.338949 10.436707 10.892552 1.442743 0.000000 1.686597 1.749144 4.215800 7.579043 8.353012 5.588166 6.157438 7.890940 6.590315 3.929548 8.436332 9.773235 2.497554 9.787628 10.401374 2.334678 1.362817 0.000000 6.603829 3.971654 2.504228 2.185011 3.448066 2.149376 1.087597 3.909702 3.443608 3.965089 2.737561 4.643652 4.552017 4.100988 4.896246 5.903041 6.457797 5.705246 0.000000 10.195823 7.201196 4.611434 3.440549 2.172809 3.406031 3.913244 1.091073 2.141949 4.928754 4.632362 2.712113 6.393579 4.873375 4.077136 7.456493 8.716640 8.725071 5.000737 0.000000 8.064489 5.148924 2.766110 3.921359 3.428674 2.188955 3.437020 2.141062 1.084501 2.576355 5.355810 4.634675 4.052214 6.144930 5.843062 5.015530 6.327026 6.492213 4.331093 2.475636 0.000000 6.161864 3.495561 2.101006 5.056721 5.117899 2.731932 4.004865 4.147204 2.832565 1.107871 6.382477 6.474400 2.162433 7.455796 7.498618 2.997212 4.270601 4.547444 4.436714 4.694467 2.347427 0.000000 6.161630 3.495238 2.101026 5.056578 5.117713 2.731822 4.004766 4.147002 2.832380 1.107887 6.382346 6.474202 2.162408 7.455641 7.498434 2.997394 4.270637 4.547279 4.436665 4.694253 2.347238 1.823963 0.000000 8.824007 6.413053 4.895527 2.175656 3.440350 4.082747 2.707894 4.631987 4.900450 6.321571 1.088755 3.905594 7.041643 2.146329 3.427667 8.397569 8.940588 8.113465 2.499906 5.577015 5.967580 6.662215 6.662116 0.000000 11.738798 8.771098 6.228478 3.441071 2.174685 4.853577 4.629151 2.712705 4.082483 6.949802 3.906068 1.089215 8.333208 3.423623 2.144407 9.533894 10.667162 10.441658 5.586473 2.471481 4.781016 6.819649 6.819437 4.994747 0.000000 11.301471 8.788632 6.942298 3.430825 3.907600 5.834337 4.632077 5.335634 6.154537 8.256842 2.143998 3.398679 9.202342 1.089584 2.170784 10.564089 11.252550 10.517641 4.817115 5.941249 7.221227 8.451202 8.451056 2.492282 4.305383 0.000000 12.545360 9.745024 7.452779 3.911096 3.430021 6.120445 5.332944 4.637766 5.852989 8.503833 3.400902 2.145384 9.722228 2.171200 1.088013 11.031612 11.974277 11.489365 5.963350 4.790403 6.771440 8.514030 8.513838 4.308126 2.491305 2.470415 0.000000 4.908512 3.631355 4.265764 7.816328 8.030614 5.406607 6.568178 7.053476 5.694976 2.966293 9.058859 9.418502 2.175710 10.247118 10.412859 1.080953 2.210624 3.341517 6.675627 7.535917 5.060366 3.148864 3.149279 9.139650 9.764959 11.193022 11.452063 0.000000 3.030118 3.635634 5.584731 9.181212 9.725549 6.937642 7.790762 8.998213 7.628578 4.748935 10.206401 11.156107 3.349155 11.516753 11.957443 2.217751 1.081694 2.173251 7.537650 9.660073 7.230394 5.149324 5.149424 10.017315 11.677423 12.334206 13.037110 2.587701 0.000000 1.0715088 0.1261430 0.1129415 -9.96599 -9.93734 -9.91605 -9.91424 -9.91289 -9.91259 -9.91220 -9.91107 -9.90361 -9.90349 -9.90151 -9.90146 -9.89994 -9.20306 -7.72565 -7.02869 -7.01444 -7.01429 -5.74767 -5.74201 -5.73685 -0.99453 -0.85568 -0.80718 -0.80000 -0.75628 -0.72000 -0.70125 -0.68552 -0.67391 -0.65561 -0.61820 -0.57611 -0.55333 -0.54647 -0.52073 -0.50328 -0.48145 -0.47381 -0.46628 -0.45031 -0.44770 -0.42263 -0.40431 -0.39588 -0.38724 -0.38026 -0.37481 -0.37033 -0.37025 -0.36064 -0.35876 -0.35047 -0.32605 -0.32520 -0.30638 -0.29944 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22404 0.97448 1.00932 1.09420 0.91026 1.79759 1.78849 1.80292 0.22711 0.22763 0.22735 0.86496 0.75195 0.92556 0.80938 0.61423 0.94894 0.74107 1.22728 0.97866 1.00573 1.09936 0.85295 1.79421 1.79555 1.80642 0.21067 0.21033 0.20920 0.65763 0.67552 0.80737 0.34244 0.40105 0.81088 1.13228 0.85936 0.94160 0.90337 0.99978 1.13338 1.31823 0.20566 0.33351 0.47152 1.17434 0.81381 0.75749 0.42118 0.92689 0.92264 0.76993 -0.11432 -0.26242 0.20362 1.17430 0.81385 0.75502 0.42723 0.92526 0.91579 0.78857 -0.09614 -0.27764 0.20189 1.17441 0.81396 0.77762 0.27404 0.76946 0.96730 0.82079 -0.06239 -0.13937 0.19314 1.17426 0.81397 0.74432 0.58003 0.92068 0.93497 0.80073 0.15156 0.23691 0.24638 1.17435 0.81394 0.75098 0.56086 0.93099 0.93589 0.75900 0.12406 0.12528 0.23891 1.17428 0.81409 0.74657 0.52836 0.94250 0.91092 0.80615 0.04287 0.13116 0.27712 1.17434 0.81409 0.74486 0.64465 0.81549 0.82384 0.97681 0.06848 0.06255 0.17660 1.17435 0.81400 0.75358 0.52877 0.93422 0.92893 0.76861 0.09737 0.16535 0.24588 1.17436 0.81400 0.75446 0.52541 0.91830 0.94767 0.76281 0.07763 0.18624 0.24620 1.17428 0.81392 0.74747 0.58297 0.94712 0.83170 0.86017 -0.03940 -0.10550 0.30453 1.17439 0.81412 0.75498 0.52139 0.93762 0.92635 0.75710 0.03353 0.08094 0.24138 1.17437 0.81413 0.75317 0.52159 0.94498 0.91486 0.76701 0.15592 -0.03767 0.24345 1.17431 0.81418 0.74807 0.48529 0.89594 0.93778 0.81240 0.00202 0.18812 0.22679 1.17434 0.81421 0.75314 0.41450 0.94354 0.88051 0.81232 0.15580 -0.09823 0.22724 1.17423 0.81411 0.74938 0.66923 0.86093 0.88356 0.90908 0.10001 0.04695 0.30918 0.51394 0.21803 0.51813 0.24347 0.52091 0.22391 0.51092 0.25580 0.51092 0.25582 0.51930 0.23744 0.51976 0.23936 0.51912 0.24969 0.51958 0.24860 0.51716 0.22388 0.51463 0.22039 -0.6487 3.0622 -0.2465 3.1398 -110.2996 -106.7107 -124.3774 9.0026 -1.8634 -2.8729 3.4963 7.0852 -10.5815 9.0026 -1.8634 -2.8729 -198.2772 120.1239 52.4689 -69.6813 73.7874 17.7475 -40.2864 38.9827 16.6049 -1.1595 -9599.3666 -1440.6941 -221.0885 752.9514 251.9957 581.5065 -7.8352 378.9149 13.3839 -1869.4038 -1886.8215 -304.5412 -42.2091 106.9545 185.1229 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.67789999999985 AuxInfo=1/0/N:15,14,12,11,8,9,16,17,7,10,5,4,6,13,18,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:29ClSOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s4s6;s5;s6s8;s3;s4;s5;s2s10;s11;s12s14;s13;s16;s1s2s17;s7;s8;s9;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.107683 0.000000 5.960701 2.857434 0.000000 9.278468 6.250325 3.705188 0.000000 10.142376 7.044164 4.256052 1.451662 0.000000 7.346220 4.238552 1.409314 2.452959 2.848457 0.000000 7.853738 4.822938 2.377960 1.428129 2.485933 1.398349 0.000000 9.707535 6.611848 3.756606 2.477785 1.431103 2.443788 2.835287 0.000000 8.388359 5.318065 2.503434 2.855162 2.467264 1.433345 2.462123 1.396782 0.000000 5.721481 2.875448 1.465855 4.918367 5.156418 2.466591 3.721356 4.288544 2.892412 0.000000 10.039622 7.145545 4.882271 1.436774 2.484978 3.777415 2.504916 3.784116 4.291603 6.205647 0.000000 11.555070 8.463832 5.689484 2.489625 1.434432 4.282633 3.790497 2.509307 3.787187 6.567452 2.842075 0.000000 4.287329 1.808369 2.395918 6.098757 6.532049 3.721007 4.765059 5.764247 4.374118 1.505593 7.262952 7.960729 0.000000 11.430991 8.513590 6.135946 2.461894 2.847849 4.914796 3.775819 4.278553 5.128657 7.380129 1.395708 2.451436 8.531265 0.000000 12.134111 9.105538 6.480302 2.857609 2.460423 5.122784 4.285526 3.779801 4.927669 7.539560 2.456573 1.395979 8.842735 1.433380 0.000000 4.082197 2.650671 3.747408 7.429321 7.757796 5.009829 6.125042 6.859748 5.465168 2.603078 8.628239 9.170507 1.385257 9.876555 10.123036 0.000000 2.843372 2.666724 4.715802 8.411030 8.906369 6.081955 7.033791 8.124388 6.729224 3.837443 9.496065 10.336428 2.377012 10.808676 11.193708 1.444790 0.000000 1.789723 1.802489 4.462445 8.010482 8.715209 5.871641 6.588364 8.137977 6.779412 4.007112 8.943641 10.146512 2.531749 10.306501 10.856634 2.342962 1.380284 0.000000 7.284664 4.408728 2.562202 2.196635 3.484740 2.154589 1.094790 3.929842 3.447601 4.025004 2.757620 4.681780 4.763731 4.146488 4.943694 6.148882 6.857684 6.210996 0.000000 10.540128 7.477317 4.655993 3.470440 2.183875 3.439272 3.931739 1.096456 2.159700 4.943248 4.664529 2.739080 6.447893 4.920051 4.128508 7.417328 8.755862 8.906366 5.026257 0.000000 8.289475 5.339043 2.783018 3.949023 3.453036 2.205527 3.454145 2.158210 1.093865 2.576905 5.385406 4.665406 4.069375 6.194309 5.895686 4.951301 6.315640 6.583969 4.350341 2.478347 0.000000 6.310051 3.605422 2.120810 5.121104 5.171972 2.764072 4.067780 4.174425 2.840446 1.110865 6.456208 6.529264 2.161103 7.546955 7.581768 2.952872 4.257109 4.584835 4.506484 4.695978 2.333568 0.000000 6.311956 3.607588 2.120214 5.111954 5.164167 2.759405 4.059846 4.169797 2.838296 1.110856 6.445434 6.520686 2.161568 7.535671 7.571463 2.952653 4.257706 4.586331 4.498297 4.692968 2.337471 1.802066 0.000000 9.617865 6.888434 4.987097 2.188576 3.476178 4.125838 2.734030 4.662296 4.930972 6.407507 1.096389 3.938465 7.278960 2.167295 3.453548 8.663504 9.385108 8.686960 2.530775 5.619571 6.010032 6.756167 6.745080 0.000000 12.264112 9.157089 6.320678 3.479257 2.186396 4.920135 4.668459 2.739317 4.131034 7.013825 3.938858 1.096787 8.470204 3.450366 2.167961 9.596116 10.841174 10.773874 5.634394 2.510905 4.823104 6.875757 6.868322 5.035248 0.000000 12.081777 9.262467 7.042628 3.455442 3.943437 5.892500 4.664679 5.374208 6.199856 8.344216 2.163087 3.437028 9.425840 1.095663 2.190741 10.789583 11.653067 11.064513 4.853876 5.998151 7.273322 8.543868 8.531802 2.498219 4.347502 0.000000 13.228302 10.200741 7.562920 3.952871 3.455314 6.194179 5.380854 4.671752 5.905947 8.589173 3.441376 2.166083 9.915052 2.192186 1.095363 11.181554 12.272486 11.950144 6.021298 4.838371 6.823021 8.596389 8.585862 4.349264 2.503338 2.513196 0.000000 5.042657 3.707977 4.293751 7.844509 7.979658 5.391604 6.635750 6.927815 5.568793 2.928558 9.130002 9.349915 2.183387 10.306331 10.408390 1.093488 2.233822 3.370257 6.815698 7.334495 4.864484 3.028788 3.027393 9.280255 9.656531 11.272298 11.434103 0.000000 3.108370 3.720529 5.777747 9.480105 9.930756 7.125428 8.112140 9.090747 7.694173 4.808786 10.581496 11.355539 3.404773 11.887889 12.245730 2.247685 1.091277 2.183749 7.948909 9.664958 7.198159 5.138275 5.138555 10.476352 11.821647 12.739938 13.319550 2.649390 0.000000 1.1504237 0.1142214 0.1039755 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= 201 201 202 202 202 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7823 LenP2D= 24870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.46D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1510.13240685109 -1510.17049298387 -0.038086132782 -1510.40472123555 -0.234228251682 -1510.40852467639 -0.003803440834 -1510.45720213155 -0.048677455163 -1510.45862902764 -0.001426896092 -1510.45871312163 -0.000084093987 -1510.45876371409 -0.000050592467 -1510.45876605721 -0.000002343118 -1510.45897149751 -0.000205440301 -1510.45897192121 -0.000000423696 -1510.45897177694 0.000000144274 -1510.45897204420 -0.000000267260 -1510.45897206035 -0.000000016151 -1510.45897206089 -0.000000000541 -1510.45897206096 -0.000000000071 -1510.45897206093 0.000000000032 -1510.45897206 17 1.505954580695e+03 -6.290346771532e+03 1.907246624181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.55208531e-01 1.20474738e+00 -9.69914853e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.026345505 -0.046602482 0.002521782 -0.022303957 -0.034734529 0.005045927 0.004679203 0.004783988 -0.000806345 0.005449925 -0.015521439 0.001091450 -0.007829430 0.014838864 -0.000850275 -0.000689635 -0.002633165 0.000298353 -0.013979528 -0.001859790 0.001211702 -0.016034372 0.002192525 0.001003853 0.012194140 -0.002735382 -0.000633790 -0.009805066 -0.001690853 0.000866244 0.016471777 -0.000679742 -0.001180406 0.009946072 0.013269799 -0.002011159 -0.001006900 0.014982819 -0.001367336 -0.017357706 -0.001669258 0.001455856 -0.012032547 -0.011737758 0.002057491 0.020162452 0.001343046 -0.001630812 0.006444443 0.021562167 -0.002565396 -0.009220466 0.029136070 -0.002143591 0.003129936 -0.002989167 0.000067963 -0.001286298 0.003304498 -0.000234515 0.003485618 0.005164460 -0.000748947 0.001815303 0.003680238 -0.001398386 0.001899716 0.003842315 0.000398256 0.001613536 -0.004826220 0.000353937 -0.002252903 0.004565045 -0.000280324 -0.001716537 -0.003997028 0.000510140 -0.004982655 0.001497673 0.000224443 -0.000367020 0.008321789 -0.000783280 0.007227394 -0.000808483 -0.000472833 0.046602482 0.010445724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1510.47565334683 -1510.47566521193 -0.000011865098 -1510.47566468604 0.000000525890 -1510.47566535514 -0.000000669098 -1510.47566538420 -0.000000029056 -1510.47566539157 -0.000000007372 -1510.47566539185 -0.000000000285 -1510.47566539186 -0.000000000008 -1510.47566539189 -0.000000000030 -1510.47566539 9 1.504861135325e+03 -6.220205296494e+03 1.872782547210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.721120 -88.130992 -18.805542 -9.983234 -9.980863 -9.973786 -9.950735 -9.923646 -9.922736 -9.922414 -9.918757 -9.918732 -9.917043 -9.909309 -9.909249 -9.907779 -9.907231 -9.906457 -9.199868 -7.731878 -7.026136 -7.011429 -7.011417 -5.754076 -5.749128 -5.743034 -0.982847 -0.833014 -0.798966 -0.783317 -0.751057 -0.714808 -0.699366 -0.685336 -0.672217 -0.654965 -0.617959 -0.575171 -0.553382 -0.543541 -0.512803 -0.505535 -0.482413 -0.468813 -0.466779 -0.449120 -0.441007 -0.421500 -0.405084 -0.393131 -0.384775 -0.378927 -0.373320 -0.367790 -0.362569 -0.362329 -0.353371 -0.349885 -0.326141 -0.320948 -0.309577 -0.303054 -0.293217 -0.289456 -0.279782 -0.273685 -0.253121 -0.237203 -0.216916 -0.205283 -0.188123 -0.074533 -0.057168 -0.040138 -0.031778 -0.013951 -0.013747 0.010977 0.033222 0.049010 0.066784 0.085732 0.091452 0.104643 0.115774 0.127158 0.129946 0.131752 0.135720 0.140855 0.149858 0.155834 0.169423 0.177657 0.184884 0.195313 0.214902 0.218896 0.226322 0.235850 0.243759 0.250399 0.254372 0.264713 0.268136 0.283767 0.292341 0.295674 0.300937 0.301132 0.308522 0.314164 0.334898 0.340764 0.343850 0.352430 0.356382 0.359593 0.364988 0.367007 0.371501 0.376065 0.381761 0.387421 0.395233 0.402113 0.402706 0.409386 0.411721 0.414004 0.418179 0.422327 0.431866 0.439879 0.448960 0.470014 0.471891 0.479184 0.486776 0.507924 0.508319 0.541704 0.550788 0.560034 0.570334 0.571355 0.584103 0.607209 0.613933 0.623738 0.635246 0.656561 0.672639 0.681392 0.702616 0.712777 0.719445 0.735822 0.761500 0.765300 0.808212 0.819598 0.844054 0.859493 0.876342 0.894691 0.897819 0.909277 0.926748 0.960710 0.965938 0.972579 0.998380 1.020619 1.029094 1.060157 1.067098 1.067551 1.095133 1.140414 1.156245 1.168320 1.184420 1.219597 1.258591 1.285326 1.316274 1.352137 1.371833 1.438849 1.474216 1.797156 5.081243 5.109764 5.238820 5.861405 5.878604 5.886775 7.487134 8.827800 22.254910 22.337002 22.442743 22.458464 22.543324 22.561185 22.564684 22.577583 22.629707 22.675922 22.687809 22.725369 22.741104 22.759951 22.784716 41.552996 191.759313 217.734334 137.016896 121.095831 29.115963 15.958263 15.956328 15.956695 15.954180 15.955998 15.955500 15.954068 15.954388 15.953689 15.954269 15.955931 15.954409 15.956015 15.954661 15.953009 21.398504 18.393047 20.478770 20.498201 20.498561 17.454728 17.460958 17.471652 2.520094 1.946373 1.533292 2.458537 1.592610 1.673235 1.673040 2.106324 1.693826 1.748219 1.845898 1.525442 1.663700 1.334853 1.539714 1.719803 1.629844 1.390396 1.354009 1.375973 1.100047 1.431463 1.287776 1.525062 1.572480 1.496072 1.318671 1.569160 1.679861 1.119417 1.182301 1.470764 1.874930 1.306812 1.572528 1.732018 1.878673 1.814710 2.404748 1.304643 1.263314 1.616069 1.334733 1.549368 1.489249 1.400117 1.736334 1.556721 2.877549 2.144035 1.389294 1.483939 2.182213 1.719043 1.817530 1.461106 1.372028 1.176146 1.159424 1.697284 1.314892 1.336679 1.213530 1.234260 1.704442 1.332359 1.546336 1.692331 1.354815 2.010536 1.137628 1.284714 1.322026 1.140684 1.361272 1.104669 1.368578 1.446050 1.231673 1.299170 1.601437 1.892370 1.478472 1.453837 1.376289 1.570479 1.908351 1.452284 1.490194 1.807508 1.436919 1.516120 1.817125 1.475227 1.867184 1.930876 1.818880 1.523394 1.793922 1.530268 2.059503 1.999569 1.532348 2.222776 1.480280 2.549897 2.310986 2.265092 1.944516 1.526140 2.312985 2.349482 2.594563 1.582835 2.330383 1.531377 2.541115 2.285044 2.496233 2.619023 2.399723 2.415839 2.789665 2.727719 2.983066 2.520509 2.687659 3.202881 2.746956 2.653548 2.750055 2.226089 2.034306 2.423279 2.308937 2.795322 2.645956 2.713812 2.810353 2.848039 2.896128 3.048000 3.049590 2.900465 2.908429 2.947308 3.018632 3.080084 3.038416 3.118857 3.021799 2.569651 3.400617 2.726765 2.788961 2.767351 2.788003 2.661840 2.968091 2.798757 2.991726 2.920329 2.809132 2.922829 2.948166 5.371085 13.835528 13.889495 13.872488 16.515413 16.516529 16.582282 29.832944 34.881118 57.410611 57.402022 57.404566 57.406216 57.405250 57.405061 57.403349 57.401425 57.390224 57.402493 57.405382 57.389286 57.398926 57.389775 57.377299 105.841913 495.362294 561.967316 1.504861135325D+03 PT1349.800S 2018-03-30T23:15:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S O C C C C C C C C C C C C C C C H H H H H H H H H H H 0.057792 0.373676 -0.298691 0.386847 0.371851 0.411031 -0.603816 -0.414245 -0.374004 -0.301722 -0.411065 -0.407067 -0.117255 -0.241787 -0.251830 -0.284909 -0.077386 -0.516658 0.268034 0.238397 0.255179 0.233279 0.233262 0.243258 0.240886 0.231189 0.231817 0.258957 0.264982 0.00000 -9.97379 -9.95073 -9.92365 -9.92274 -9.92241 -9.91876 -9.91873 -9.91704 -9.90931 -9.90925 -9.90778 -9.90723 -9.90646 -9.19987 -7.73188 -7.02614 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0.50792 0.50832 0.54170 0.55079 0.56003 0.57033 0.57135 0.58410 0.60721 0.61393 0.62374 0.63525 0.65656 0.67264 0.68139 0.70262 0.71278 0.71945 0.73582 0.76150 0.76530 0.80821 0.81960 0.84405 0.85949 0.87634 0.89469 0.89782 0.90928 0.92675 0.96071 0.96594 0.97258 0.99838 1.02062 1.02909 1.06016 1.06710 1.06755 1.09513 1.14041 1.15625 1.16832 1.18442 1.21960 1.25859 1.28533 1.31627 1.35214 1.37183 1.43885 1.47422 1.79716 5.08124 5.10976 5.23882 5.86141 5.87860 5.88678 7.48713 8.82780 22.25491 22.33700 22.44274 22.45846 22.54332 22.56118 22.56468 22.57758 22.62971 22.67592 22.68781 22.72537 22.74110 22.75995 22.78472 41.55300 191.75931 217.73433 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.72112 -88.13099 -18.80554 -9.98323 -9.98086 -9.97379 -9.95073 -9.92365 -9.92274 -9.92241 -9.91876 -9.91873 -9.91704 -9.90931 -9.90925 -9.90778 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9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74384 1.22400 0.97487 1.00969 1.09548 0.91977 1.79452 1.78967 1.80305 0.22781 0.22802 0.22763 0.82008 0.76031 0.92364 0.79002 0.69879 0.96717 0.74110 1.22724 0.97928 1.00553 1.10229 0.87457 1.79190 1.79537 1.80680 0.21121 0.21056 0.20934 0.62401 0.67006 0.80878 0.34103 0.45486 0.83077 1.13231 0.85937 0.94213 0.91102 0.98057 1.13497 1.31815 0.20434 0.33783 0.47115 1.17437 0.81385 0.75649 0.43879 0.91992 0.91408 0.76842 -0.11217 -0.27219 0.20556 1.17434 0.81387 0.75466 0.44179 0.92160 0.90749 0.78309 -0.09738 -0.29105 0.20384 1.17445 0.81400 0.77523 0.30367 0.76059 0.95449 0.81787 -0.06354 -0.12255 0.19795 1.17429 0.81400 0.74361 0.59173 0.91281 0.93192 0.79701 0.14225 0.23191 0.25018 1.17438 0.81396 0.75021 0.57468 0.92026 0.93350 0.75707 0.12719 0.13008 0.24311 1.17432 0.81411 0.74625 0.54219 0.93406 0.90492 0.79881 0.04853 0.11335 0.28122 1.17436 0.81413 0.74226 0.65192 0.80875 0.82201 0.97445 0.06215 0.07883 0.16888 1.17438 0.81403 0.75260 0.54870 0.92287 0.92653 0.76423 0.09332 0.16362 0.24994 1.17439 0.81403 0.75332 0.54589 0.91237 0.93960 0.75924 0.06972 0.18892 0.25030 1.17440 0.81393 0.74427 0.62197 0.92745 0.80544 0.84224 -0.04430 -0.07344 0.30140 1.17442 0.81414 0.75492 0.53231 0.92830 0.92130 0.75278 0.04714 0.06962 0.24554 1.17440 0.81416 0.75334 0.53273 0.93900 0.90678 0.76111 0.14944 -0.03011 0.24704 1.17435 0.81421 0.74896 0.49699 0.88461 0.93164 0.81155 -0.00637 0.16777 0.23509 1.17438 0.81424 0.75526 0.43124 0.93904 0.87496 0.80598 0.13524 -0.10051 0.22798 1.17446 0.81409 0.74397 0.72142 0.79605 0.85774 0.89223 0.08463 0.05239 0.30840 0.51096 0.22696 0.51548 0.24891 0.51718 0.23433 0.50968 0.25935 0.50965 0.25915 0.51571 0.24437 0.51610 0.24577 0.51607 0.25578 0.51602 0.25583 0.51111 0.23737 0.50867 0.22779 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S O C C C C C C C C C C C C C C C H H H H H H H H H H H 0.001623 0.315303 -0.291841 0.392890 0.387736 0.387836 -0.589696 -0.424434 -0.357752 -0.297742 -0.410211 -0.407775 -0.113369 -0.240479 -0.247904 -0.258787 -0.057793 -0.445386 0.262086 0.235613 0.248485 0.230961 0.231206 0.239924 0.238131 0.228157 0.228152 0.251519 0.263544 0.00000 -3.89070490e-01 1.29763751e+00 -1.03797769e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9889 3.2983 -0.2638 3.4534 -111.8307 -107.1269 -125.3527 11.0458 -2.0086 -3.1198 2.9394 7.6432 -10.5826 11.0458 -2.0086 -3.1198 -250.8719 122.7737 53.9757 -81.6187 87.6473 18.0713 -50.0900 40.2063 17.2201 -2.4331 -10736.3393 -1376.0948 -228.1036 885.5812 283.1462 632.9787 -14.8470 420.6444 6.9362 -2035.3014 -2087.3455 -296.2314 -55.0997 119.3490 203.6564 0 -1510.4756654 4.647E-9 4.736E-5 2.1853965,5.6825151,-7.8679116,8.2122577,-1.4933204,-2.3195078 C01 [X(C15H11Cl1O1S1)] -0.3890705 1.2976375 -0.1037978 @ -0.000025464 0.000085908 -0.000005030 0.000155793 -0.000087078 -0.000019094 0.000031688 0.000043923 0.000019605 -0.000013969 0.000061012 -0.000003039 0.000048032 -0.000057449 0.000002010 0.000046518 -0.000029053 -0.000019076 -0.000001496 -0.000041177 0.000002962 -0.000005059 0.000034851 -0.000004340 -0.000015698 0.000036399 0.000003342 -0.000078037 -0.000057500 -0.000003944 -0.000011298 -0.000020926 0.000003361 -0.000023652 0.000014936 0.000001547 -0.000057826 0.000167535 -0.000005446 0.000017128 -0.000038922 0.000002914 -0.000017862 0.000032191 -0.000001933 -0.000032990 0.000005935 -0.000014896 0.000108875 -0.000010043 -0.000012399 -0.000160743 -0.000194525 0.000051845 0.000000705 -0.000006457 -0.000001036 -0.000021982 0.000000839 0.000001708 0.000025393 -0.000004339 0.000001008 -0.000011162 -0.000002416 0.000013434 0.000003674 0.000009629 -0.000000969 0.000016777 -0.000010509 0.000000190 0.000004906 0.000014310 -0.000001208 -0.000014916 -0.000002695 0.000002353 -0.000014591 -0.000011930 0.000002951 0.000047710 0.000008125 -0.000008405 -0.000000454 0.000059428 -0.000008417 263.67789999999985 AuxInfo=1/0/N:15,14,12,11,8,9,16,17,7,10,5,4,6,13,18,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:29ClSOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s4s6;s5;s6s8;s3;s4;s5;s2s10;s11;s12s14;s13;s16;s1s2s17;s7;s8;s9;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000282566 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H11ClOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.67789999999985 0 1 AuxInfo=1/0/N:15,14,12,11,8,9,16,17,7,10,5,4,6,13,18,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:29ClSOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s4s6;s5;s6s8;s3;s4;s5;s2s10;s11;s12s14;s13;s16;s1s2s17;s7;s8;s9;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2991.inp" -scrdir="/scratch/" chk=000282566-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 000282566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 35 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000057 0.030547 0.009155 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.601188e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1332.0859723493 218 500 218 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.67789999999985 AuxInfo=1/0/N:15,14,12,11,8,9,16,17,7,10,5,4,6,13,18,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:29ClSOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s4s6;s5;s6s8;s3;s4;s5;s2s10;s11;s12s14;s13;s16;s1s2s17;s7;s8;s9;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.107684 0.000000 5.960701 2.857434 0.000000 9.278468 6.250325 3.705188 0.000000 10.142376 7.044163 4.256052 1.451662 0.000000 7.346221 4.238552 1.409314 2.452959 2.848457 0.000000 7.853738 4.822938 2.377960 1.428129 2.485933 1.398349 0.000000 9.707534 6.611848 3.756605 2.477785 1.431102 2.443787 2.835286 0.000000 8.388359 5.318065 2.503434 2.855162 2.467264 1.433345 2.462122 1.396782 0.000000 5.721481 2.875447 1.465855 4.918367 5.156418 2.466591 3.721356 4.288543 2.892412 0.000000 10.039622 7.145545 4.882271 1.436774 2.484978 3.777415 2.504916 3.784115 4.291603 6.205647 0.000000 11.555070 8.463832 5.689484 2.489625 1.434433 4.282633 3.790497 2.509307 3.787187 6.567452 2.842075 0.000000 4.287329 1.808368 2.395917 6.098757 6.532049 3.721007 4.765058 5.764246 4.374118 1.505593 7.262952 7.960729 0.000000 11.430991 8.513591 6.135946 2.461895 2.847849 4.914796 3.775819 4.278553 5.128657 7.380129 1.395708 2.451437 8.531265 0.000000 12.134111 9.105538 6.480302 2.857609 2.460423 5.122784 4.285526 3.779801 4.927669 7.539560 2.456573 1.395978 8.842735 1.433381 0.000000 4.082197 2.650671 3.747408 7.429321 7.757795 5.009829 6.125042 6.859748 5.465168 2.603078 8.628239 9.170507 1.385257 9.876555 10.123036 0.000000 2.843372 2.666724 4.715801 8.411030 8.906368 6.081955 7.033791 8.124387 6.729223 3.837442 9.496065 10.336428 2.377012 10.808676 11.193708 1.444790 0.000000 1.789723 1.802489 4.462445 8.010483 8.715208 5.871641 6.588364 8.137976 6.779412 4.007112 8.943641 10.146512 2.531749 10.306501 10.856634 2.342963 1.380284 0.000000 7.284664 4.408728 2.562202 2.196634 3.484740 2.154589 1.094790 3.929841 3.447600 4.025004 2.757620 4.681780 4.763731 4.146488 4.943694 6.148882 6.857684 6.210996 0.000000 10.540128 7.477317 4.655994 3.470441 2.183876 3.439272 3.931739 1.096457 2.159700 4.943249 4.664529 2.739081 6.447894 4.920052 4.128508 7.417328 8.755863 8.906367 5.026258 0.000000 8.289475 5.339042 2.783019 3.949023 3.453036 2.205527 3.454144 2.158209 1.093865 2.576905 5.385405 4.665406 4.069375 6.194310 5.895686 4.951301 6.315640 6.583969 4.350341 2.478347 0.000000 6.310052 3.605422 2.120810 5.121104 5.171972 2.764072 4.067781 4.174425 2.840446 1.110865 6.456208 6.529264 2.161103 7.546956 7.581768 2.952872 4.257108 4.584835 4.506485 4.695979 2.333569 0.000000 6.311957 3.607588 2.120214 5.111953 5.164166 2.759404 4.059845 4.169797 2.838296 1.110857 6.445433 6.520686 2.161568 7.535671 7.571463 2.952653 4.257706 4.586331 4.498297 4.692968 2.337471 1.802066 0.000000 9.617864 6.888434 4.987097 2.188576 3.476178 4.125838 2.734030 4.662296 4.930971 6.407506 1.096390 3.938464 7.278960 2.167295 3.453548 8.663503 9.385108 8.686959 2.530775 5.619571 6.010031 6.756167 6.745079 0.000000 12.264111 9.157088 6.320677 3.479257 2.186396 4.920134 4.668458 2.739317 4.131034 7.013824 3.938858 1.096787 8.470203 3.450366 2.167961 9.596115 10.841173 10.773874 5.634394 2.510904 4.823104 6.875757 6.868321 5.035248 0.000000 12.081777 9.262467 7.042628 3.455442 3.943437 5.892500 4.664680 5.374208 6.199856 8.344215 2.163087 3.437028 9.425840 1.095662 2.190741 10.789583 11.653067 11.064513 4.853876 5.998151 7.273322 8.543868 8.531802 2.498219 4.347502 0.000000 13.228303 10.200741 7.562921 3.952872 3.455315 6.194179 5.380855 4.671753 5.905947 8.589173 3.441376 2.166084 9.915053 2.192186 1.095363 11.181554 12.272487 11.950144 6.021298 4.838372 6.823022 8.596390 8.585862 4.349264 2.503339 2.513196 0.000000 5.042658 3.707977 4.293751 7.844509 7.979658 5.391604 6.635750 6.927814 5.568793 2.928558 9.130002 9.349915 2.183387 10.306332 10.408390 1.093488 2.233822 3.370258 6.815698 7.334495 4.864484 3.028788 3.027393 9.280255 9.656531 11.272298 11.434104 0.000000 3.108370 3.720529 5.777746 9.480106 9.930756 7.125428 8.112140 9.090747 7.694173 4.808786 10.581496 11.355539 3.404773 11.887889 12.245730 2.247685 1.091277 2.183749 7.948909 9.664958 7.198159 5.138275 5.138555 10.476351 11.821647 12.739938 13.319551 2.649390 0.000000 C15H11ClOS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.67789999999985 AuxInfo=1/0/N:15,14,12,11,8,9,16,17,7,10,5,4,6,13,18,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3/rA:29ClSOC3C3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s3;s4s6;s5;s6s8;s3;s4;s5;s2s10;s11;s12s14;s13;s16;s1s2s17;s7;s8;s9;s10;s10;s11;s12;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1504237 0.1142214 0.1039755 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7823 LenP2D= 24870. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.46D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1510.16984488816 -1510.18372715011 -0.013882261949 -1510.42143665659 -0.237709506484 -1510.41987763769 0.001559018897 -1510.47367065648 -0.053793018787 -1510.47553170868 -0.001861052196 -1510.47557636344 -0.000044654766 -1510.47563173249 -0.000055369051 -1510.47563317878 -0.000001446284 -1510.47568737928 -0.000054200505 -1510.47568721763 0.000000161649 -1510.47568744331 -0.000000225680 -1510.47568772542 -0.000000282110 -1510.47568774681 -0.000000021388 -1510.47568774797 -0.000000001160 -1510.47568774811 -0.000000000137 -1510.47568774811 0.000000000002 -1510.47568774811 0.000000000000 -1510.47568775 18 1.504860814149e+03 -6.220204674454e+03 1.872782200207e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184746. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.16D-14 1.11D-09 XBig12= 7.06D+02 1.50D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.16D-14 1.11D-09 XBig12= 1.80D+02 2.25D+00. 87 vectors produced by pass 2 Test12= 1.16D-14 1.11D-09 XBig12= 1.05D+00 1.69D-01. 87 vectors produced by pass 3 Test12= 1.16D-14 1.11D-09 XBig12= 8.51D-04 3.49D-03. 76 vectors produced by pass 4 Test12= 1.16D-14 1.11D-09 XBig12= 2.26D-07 4.54D-05. 17 vectors produced by pass 5 Test12= 1.16D-14 1.11D-09 XBig12= 2.01D-11 5.41D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.11D-09 XBig12= 2.29D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 443 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 318.504 -13.330 202.349 0.109 0.073 73.814 563.030 -27.937 462.462 0.309 0.263 110.268 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1592.800S 2018-03-30T23:22:12.000+02:00 -100.72112 -88.13102 -18.80553 -9.98324 -9.98087 -9.97379 -9.95075 -9.92365 -9.92275 -9.92242 -9.91876 -9.91873 -9.91704 -9.90931 -9.90925 -9.90778 -9.90723 -9.90645 -9.19987 -7.73190 -7.02614 -7.01143 -7.01142 -5.75410 -5.74915 -5.74305 -0.98284 -0.83302 -0.79897 -0.78332 -0.75106 -0.71481 -0.69936 -0.68534 -0.67222 -0.65496 -0.61796 -0.57517 -0.55338 -0.54354 -0.51281 -0.50554 -0.48242 -0.46882 -0.46678 -0.44912 -0.44101 -0.42150 -0.40508 -0.39313 -0.38478 -0.37893 -0.37331 -0.36779 -0.36257 -0.36233 -0.35338 -0.34988 -0.32615 -0.32095 -0.30958 -0.30305 -0.29322 -0.28945 -0.27977 -0.27368 -0.25311 -0.23721 -0.21691 -0.20529 -0.18812 -0.07453 -0.05717 -0.04013 -0.03179 -0.01396 -0.01375 0.01097 0.03322 0.04901 0.06677 0.08573 0.09144 0.10463 0.11577 0.12716 0.12995 0.13175 0.13572 0.14085 0.14986 0.15583 0.16943 0.17765 0.18488 0.19531 0.21490 0.21890 0.22633 0.23586 0.24376 0.25043 0.25437 0.26471 0.26816 0.28377 0.29236 0.29569 0.30097 0.30115 0.30854 0.31416 0.33491 0.34075 0.34385 0.35241 0.35642 0.35954 0.36498 0.36704 0.37151 0.37603 0.38168 0.38742 0.39521 0.40211 0.40268 0.40934 0.41174 0.41400 0.41816 0.42232 0.43188 0.43986 0.44897 0.46999 0.47191 0.47918 0.48676 0.50794 0.50831 0.54172 0.55077 0.56000 0.57030 0.57131 0.58407 0.60720 0.61391 0.62375 0.63525 0.65658 0.67268 0.68138 0.70264 0.71278 0.71948 0.73583 0.76148 0.76528 0.80826 0.81959 0.84405 0.85948 0.87633 0.89470 0.89781 0.90929 0.92674 0.96071 0.96593 0.97258 0.99838 1.02061 1.02908 1.06011 1.06710 1.06757 1.09513 1.14043 1.15624 1.16838 1.18445 1.21962 1.25863 1.28532 1.31626 1.35213 1.37181 1.43882 1.47421 1.79715 5.08124 5.10978 5.23881 5.86146 5.87869 5.88677 7.48712 8.82781 22.25491 22.33700 22.44274 22.45846 22.54332 22.56118 22.56468 22.57758 22.62970 22.67593 22.68781 22.72536 22.74111 22.75995 22.78472 41.55300 191.75929 217.73434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl S O C C C C C C C C C C C C C C C H H H H H H H H H H H 0.001607 0.315025 -0.291855 0.393025 0.387819 0.387782 -0.589699 -0.424474 -0.357777 -0.297724 -0.410246 -0.407826 -0.113337 -0.240508 -0.247916 -0.258774 -0.057794 -0.445206 0.262080 0.235628 0.248503 0.230978 0.231231 0.239936 0.238134 0.228162 0.228165 0.251535 0.263525 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 S O C C C C C C C C C C C C C C C 0.001607 0.315025 -0.291855 0.393025 0.387819 0.387782 -0.327618 -0.188846 -0.109273 0.164485 -0.170310 -0.169692 -0.113337 -0.012346 -0.019751 -0.007239 0.205731 -0.445206 0.00000 5.29487185e-01 1.25135310e+00 6.76403184e-03 3.18504383e+02 -1.33298976e+01 2.02349307e+02 1.08505752e-01 7.26716127e-02 7.38141441e+01 -48.6964 -2.7595 0.0017 0.0019 0.0025 2.3229 7.4254 25.2289 41.0586 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -48.5850 25.1905 41.0584 54.0856 116.8729 136.3069 141.3948 186.8454 202.2036 256.6640 261.7426 298.2547 346.1783 393.6859 403.5060 453.9665 458.3370 474.0230 508.4528 527.0639 529.3097 541.5813 605.6033 622.1113 635.1005 645.4252 701.3313 742.5547 755.3082 758.4384 774.7927 791.8082 810.3043 861.3456 873.0977 877.8443 902.0486 939.6073 944.5094 945.2254 966.7328 989.5138 1005.8116 1009.3520 1021.8427 1058.0343 1124.9000 1163.7909 1167.2932 1173.1088 1191.4943 1192.6941 1206.5696 1241.0482 1260.7662 1273.4707 1292.9963 1357.7031 1361.8307 1411.3317 1423.1464 1439.9915 1460.7338 1473.6198 1495.1100 1516.1961 1567.9819 1579.8387 1605.9044 1644.1077 2935.9208 2986.7984 3119.6421 3125.6921 3127.8910 3143.2457 3153.2647 3162.3868 3164.4142 3165.3432 3199.1907 4.6356 6.6910 9.0205 5.1729 4.4774 7.8341 5.2351 3.6794 10.9991 5.3254 7.5778 5.1605 5.4868 10.6638 3.1665 5.8701 5.5776 2.4491 6.9237 6.5812 3.4851 2.9501 7.2053 6.4780 7.3348 2.7847 7.1903 6.2667 1.3213 4.8820 2.2803 1.2186 1.4545 1.4501 5.5580 1.4009 1.7421 4.7548 1.3627 4.8439 1.4147 1.3404 4.8754 1.5589 2.2481 1.6606 1.7756 1.5470 1.3852 1.1150 3.5321 1.0567 1.3398 2.1279 2.2157 1.7347 2.3049 1.7170 1.6109 4.8488 3.3526 3.9092 1.9087 1.3070 6.5316 3.6180 6.4821 7.5421 5.6762 6.9752 1.0543 1.1060 1.0861 1.0887 1.0885 1.0950 1.0920 1.1000 1.0948 1.0931 1.0989 0.0064 0.0025 0.0090 0.0089 0.0360 0.0858 0.0617 0.0757 0.2650 0.2067 0.3059 0.2705 0.3874 0.9738 0.3038 0.7128 0.6903 0.3242 1.0546 1.0772 0.5753 0.5098 1.5570 1.4772 1.7431 0.6835 2.0837 2.0358 0.4441 1.6546 0.8065 0.4501 0.5627 0.6339 2.4963 0.6360 0.8352 2.4733 0.7162 2.5499 0.7790 0.7732 2.9060 0.9357 1.3830 1.0953 1.3238 1.2345 1.1121 0.9041 2.9544 0.8856 1.1492 1.9310 2.0750 1.6575 2.2704 1.8648 1.7602 5.6904 4.0007 4.7759 2.3996 1.6723 8.6023 4.9004 9.3897 11.0909 8.6247 11.1088 5.3545 5.8134 6.2279 6.2669 6.2747 6.3739 6.3974 6.4815 6.4591 6.4530 6.6264 1.1155 0.6630 0.0353 2.3674 2.7437 0.8257 3.3560 0.6222 0.2609 1.0315 1.2766 0.9303 2.5519 4.6755 0.2359 21.9891 0.7448 27.0151 2.2783 5.1238 0.0820 0.0317 4.1827 3.7762 6.7916 0.3423 7.0510 6.4007 36.6060 1.4928 4.3625 55.6982 69.3571 38.4386 3.2931 0.4077 20.4180 1.6586 0.0590 84.8306 8.3554 0.0685 105.8483 0.0528 0.1354 23.3447 35.6481 147.7848 35.7349 5.5271 19.2040 0.4491 14.9425 46.6820 242.0074 6.2505 2.5981 32.2730 25.5034 0.3746 3.2440 1.9818 67.0694 1.8254 46.9095 80.7534 1.2490 7.3617 60.4055 99.5425 31.9104 26.3551 3.6206 1.3257 10.7040 31.5064 6.0657 46.8887 5.9963 6.9169 1.0673 17 16 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.19 0.00 0.00 -0.20 0.00 0.00 -0.07 0.00 0.00 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