Gaussian 09 GINC-KIMIK2033 CBGUSER 000241006 EM64L-G09RevD.01 21-Jan-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 166.17869999999994 0 1 AuxInfo=1/0/N:12,10,11,3,8,9,5,4,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10035.inp" -scrdir="/scratch/" chk=000241006.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 000241006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 4 6 5 6 4 5 13 14 15 16 17 18 7 8 9 10 19 11 20 12 21 12 22 23 1.8215 1.7966 1.4667 1.2749 1.5187 1.5375 1.1094 1.1111 1.106 1.1074 1.1173 1.1163 1.4764 1.4041 1.4034 1.397 1.09 1.3976 1.0904 1.3989 1.0888 1.3987 1.0888 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 4 4 4 5 5 13 1 1 1 3 3 15 2 2 2 3 3 17 1 1 2 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 6 5 13 14 13 14 14 3 15 16 15 16 16 3 17 18 17 18 18 2 7 7 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 102.1651 123.646 112.1704 109.8606 110.3576 109.203 109.7547 105.2587 109.6588 109.4211 106.9562 111.8357 111.6705 107.1423 116.0981 106.0068 107.7834 109.7239 110.608 106.0716 126.5806 109.4878 123.9218 119.6596 120.0755 120.264 119.6925 119.8785 120.4276 119.5922 120.3663 120.0412 120.1451 119.8257 120.029 120.2415 119.7667 119.9918 120.0629 119.9671 119.9699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 6 6 6 5 5 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 1 1 2 2 6 6 9 9 6 6 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 6 6 5 5 5 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 15 16 2 7 3 17 18 1 7 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 23 36.6778 -86.3297 157.934 -7.6219 173.4817 -22.8029 -144.909 101.858 0.5257 179.272 -61.9242 59.6447 179.7038 176.419 -62.012 58.0471 60.793 -177.638 -57.5789 56.2649 176.3854 -66.934 178.2972 -61.5822 55.0983 -66.7928 53.3277 170.0082 120.6165 -59.0389 -58.3156 122.029 -179.187 1.2314 0.4677 -179.1139 179.2978 -0.9034 -0.3555 179.4433 -0.2234 179.9299 179.3559 -0.4908 -0.001 -179.9965 -179.8005 0.2041 -0.1312 179.9787 179.7151 -0.1749 0.2444 -179.8656 -179.7602 0.1299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 131 138 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4538 LenP2D= 15368. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.79D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00442 0.00774 0.01640 0.01897 0.02067 0.02078 0.02095 0.02104 0.02110 0.02114 0.02116 0.02244 0.03303 0.03649 0.04208 0.04773 0.04915 0.05665 0.06218 0.08243 0.08863 0.11098 0.11724 0.12214 0.13225 0.15729 0.15959 0.15978 0.16000 0.16021 0.16819 0.19609 0.19782 0.22004 0.22010 0.23654 0.24464 0.24821 0.25268 0.25693 0.28411 0.30141 0.31885 0.32020 0.32487 0.32699 0.32909 0.33031 0.34792 0.34867 0.34950 0.34956 0.35000 0.35278 0.35803 0.41655 0.41744 0.45175 0.45719 0.45916 0.48093 0.71015 RFO step: Lambda=-2.23591259D-07. 1 2 3 0.00243944 0.00000292 0.00000000 0.00000236 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.58650 3.56708 2.78667 2.44887 2.90242 2.91861 2.09288 2.09018 2.08441 2.08189 2.09037 2.09818 2.82496 2.68879 2.68282 2.66211 2.06762 2.66890 2.07025 2.67633 2.07080 2.67070 2.07038 2.07085 1.71909 2.18838 1.95458 1.90884 1.90801 1.89578 1.92001 1.87485 1.93777 1.88384 1.82589 1.94973 1.95644 1.90482 2.03452 1.86501 1.87130 1.91672 1.91694 1.84989 2.20330 1.97833 2.10136 2.07107 2.13655 2.07556 2.10330 2.06075 2.11913 2.10215 2.09488 2.08600 2.09882 2.09011 2.09425 2.09957 2.08836 2.09524 2.08696 2.09854 2.09768 0.67128 -1.47112 2.78508 -0.14082 3.02254 -0.35573 -2.50609 1.79995 -0.01534 3.10308 -1.11480 0.98905 3.13327 3.06594 -1.11340 1.03082 1.01766 3.12151 -1.01746 0.96102 3.08440 -1.17096 3.07105 -1.08876 0.93907 -1.16457 0.95881 2.98663 2.87038 -0.27257 -0.25085 2.88938 -3.13925 0.00607 0.00365 -3.13421 3.13710 -0.02343 -0.00586 3.11679 0.00120 3.13941 3.13894 -0.00604 0.00323 3.13873 -3.11952 0.01598 -0.00389 3.13928 3.14109 0.00108 0.00169 -3.14149 -3.13379 0.00623 -0.00001 -0.00001 0.00005 0.00021 0.00010 0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00012 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00007 0.00001 -0.00008 0.00003 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00064 -0.00038 0.00000 0.00025 0.00015 0.00017 -0.00008 -0.00003 0.00003 0.00005 0.00002 0.00003 0.00011 -0.00006 0.00008 0.00004 -0.00003 0.00012 0.00000 0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00020 -0.00009 -0.00004 -0.00034 0.00000 0.00000 0.00006 0.00034 0.00012 0.00038 0.00034 -0.00034 -0.00029 -0.00015 0.00014 0.00005 0.00026 -0.00021 -0.00013 -0.00012 0.00020 0.00017 -0.00037 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00006 0.00006 0.00003 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00003 0.00003 0.00092 0.00102 0.00085 -0.00072 -0.00158 0.00125 0.00139 0.00138 -0.00031 0.00061 -0.00022 0.00011 -0.00055 0.00004 0.00037 -0.00029 -0.00018 0.00016 -0.00050 -0.00112 -0.00112 -0.00146 -0.00157 -0.00157 -0.00191 -0.00113 -0.00113 -0.00147 0.00060 0.00064 -0.00021 -0.00017 -0.00035 0.00010 -0.00039 0.00006 0.00028 0.00030 0.00032 0.00034 0.00009 0.00010 -0.00037 -0.00037 0.00004 -0.00033 0.00002 -0.00035 0.00027 -0.00005 0.00027 -0.00005 -0.00034 -0.00001 0.00004 0.00036 -0.00011 -0.00007 0.00012 0.00022 0.00031 0.00000 0.00003 -0.00012 -0.00001 -0.00004 0.00005 -0.00009 0.00007 0.00004 0.00002 -0.00006 0.00000 -0.00012 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00022 -0.00012 -0.00015 -0.00001 -0.00012 -0.00013 0.00011 0.00032 -0.00013 -0.00012 0.00005 0.00003 -0.00005 0.00023 0.00038 -0.00017 -0.00042 0.00002 0.00008 0.00008 0.00010 0.00012 -0.00022 0.00013 -0.00014 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00015 0.00016 -0.00002 0.00002 0.00000 -0.00001 -0.00003 0.00004 0.00004 -0.00005 0.00001 0.00129 0.00142 0.00119 -0.00078 -0.00075 0.00176 0.00160 0.00179 -0.00077 -0.00079 -0.00050 -0.00073 -0.00045 -0.00023 -0.00046 -0.00017 -0.00055 -0.00077 -0.00049 -0.00113 -0.00106 -0.00091 -0.00133 -0.00126 -0.00111 -0.00096 -0.00088 -0.00074 0.00164 0.00137 0.00166 0.00138 0.00029 -0.00035 0.00056 -0.00009 -0.00001 0.00024 -0.00029 -0.00004 -0.00027 -0.00052 0.00040 0.00015 -0.00027 0.00022 -0.00052 -0.00002 -0.00029 0.00020 -0.00004 0.00045 0.00056 0.00007 0.00006 -0.00043 -0.00075 -0.00046 0.00013 0.00046 0.00046 0.00017 -0.00004 -0.00015 0.00002 0.00001 0.00007 -0.00006 0.00018 -0.00002 0.00010 -0.00002 -0.00003 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00042 -0.00022 -0.00019 -0.00035 -0.00012 -0.00014 0.00017 0.00066 -0.00002 0.00026 0.00039 -0.00031 -0.00033 0.00008 0.00052 -0.00012 -0.00016 -0.00019 -0.00006 -0.00004 0.00030 0.00030 -0.00059 0.00013 -0.00015 0.00002 -0.00003 -0.00003 0.00006 0.00000 -0.00021 0.00022 0.00001 0.00003 -0.00004 -0.00004 -0.00002 0.00006 0.00004 -0.00008 0.00004 0.00222 0.00244 0.00204 -0.00150 -0.00233 0.00301 0.00299 0.00317 -0.00107 -0.00017 -0.00073 -0.00062 -0.00099 -0.00020 -0.00009 -0.00046 -0.00073 -0.00062 -0.00099 -0.00225 -0.00218 -0.00237 -0.00290 -0.00283 -0.00302 -0.00209 -0.00201 -0.00221 0.00225 0.00201 0.00145 0.00121 -0.00006 -0.00026 0.00017 -0.00003 0.00027 0.00054 0.00003 0.00031 -0.00018 -0.00043 0.00003 -0.00022 -0.00023 -0.00011 -0.00050 -0.00037 -0.00002 0.00015 0.00023 0.00040 0.00023 0.00006 0.00010 -0.00007 3.58576 3.56662 2.78679 2.44933 2.90288 2.91877 2.09283 2.09004 2.08443 2.08190 2.09044 2.09812 2.82514 2.68877 2.68292 2.66209 2.06759 2.66890 2.07026 2.67634 2.07081 2.67068 2.07039 2.07086 1.71867 2.18816 1.95438 1.90850 1.90789 1.89565 1.92018 1.87551 1.93776 1.88410 1.82628 1.94942 1.95611 1.90490 2.03504 1.86489 1.87114 1.91653 1.91688 1.84985 2.20360 1.97863 2.10077 2.07120 2.13640 2.07558 2.10327 2.06072 2.11919 2.10214 2.09467 2.08622 2.09883 2.09014 2.09421 2.09953 2.08834 2.09530 2.08700 2.09846 2.09772 0.67350 -1.46868 2.78712 -0.14232 3.02020 -0.35272 -2.50309 1.80312 -0.01642 3.10291 -1.11553 0.98843 3.13227 3.06574 -1.11349 1.03035 1.01693 3.12089 -1.01845 0.95877 3.08222 -1.17333 3.06815 -1.09159 0.93605 -1.16665 0.95679 2.98443 2.87263 -0.27056 -0.24940 2.89059 -3.13931 0.00582 0.00382 -3.13423 3.13737 -0.02289 -0.00583 3.11710 0.00103 3.13899 3.13896 -0.00626 0.00300 3.13862 -3.12002 0.01560 -0.00392 3.13943 3.14132 0.00147 0.00191 -3.14143 -3.13369 0.00616 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000030 0.009173 0.002439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.277128e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 3 3 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 4 6 5 6 4 5 13 14 15 16 17 18 7 8 9 10 19 11 20 12 21 12 22 23 1.8979 1.8876 1.4746 1.2959 1.5359 1.5445 1.1075 1.1061 1.103 1.1017 1.1062 1.1103 1.4949 1.4228 1.4197 1.4087 1.0941 1.4123 1.0955 1.4163 1.0958 1.4133 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 4 4 4 5 5 13 1 1 1 3 3 15 2 2 2 3 3 17 1 1 2 6 6 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 6 6 5 13 14 13 14 14 3 15 16 15 16 16 3 17 18 17 18 18 2 7 7 8 9 9 10 19 19 11 20 20 12 21 21 12 22 22 11 23 23 98.4968 125.3847 111.989 109.3687 109.3207 108.6204 110.0084 107.4211 111.0263 107.9359 104.6157 111.7114 112.0959 109.1384 116.5695 106.8571 107.2178 109.8199 109.8326 105.9911 126.2397 113.3497 120.399 118.6637 122.4153 118.9209 120.5103 118.0721 121.4172 120.4442 120.0278 119.5192 120.2533 119.7547 119.9917 120.2964 119.6545 120.0482 119.574 120.2377 120.1882 -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 = 0.0001|-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 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 6 6 6 4 4 6 6 6 5 5 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 1 1 2 2 6 6 9 9 6 6 8 8 7 7 19 19 7 7 20 20 8 8 21 21 9 9 22 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 4 4 4 6 6 5 5 5 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 15 16 2 7 3 17 18 1 7 1 15 16 1 15 16 1 15 16 2 17 18 2 17 18 2 17 18 8 9 8 9 10 19 10 19 11 20 11 20 12 21 12 21 12 22 12 22 11 23 11 23 10 23 10 38.4616 -84.2891 159.5732 -8.0686 173.1786 -20.382 -143.5881 103.1296 -0.8792 177.7932 -63.8735 56.6684 179.5229 175.6652 -63.793 59.0615 58.3075 178.8494 -58.2961 55.0625 176.7229 -67.0911 175.9581 -62.3815 53.8045 -66.7249 54.9355 171.1215 164.4609 -15.6171 -14.3728 165.5492 -179.8659 0.348 0.2093 -179.5768 179.7424 -1.3426 -0.3358 178.5791 0.069 179.8751 179.8478 -0.3461 0.1851 179.8358 -178.7354 0.9154 -0.2232 179.8674 179.9712 0.0618 0.0966 -179.9939 -179.5527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.17869999999994 AuxInfo=1/0/N:12,10,11,3,8,9,5,4,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.753818 0.000000 2.735970 2.549359 0.000000 1.821459 3.041397 1.518733 0.000000 3.166075 1.466693 1.537525 2.536312 0.000000 1.796638 1.274927 2.906969 2.815110 2.418415 0.000000 2.679114 2.430277 4.361670 4.144541 3.802659 1.476439 0.000000 3.760108 3.092245 5.109211 5.174365 4.486721 2.490557 1.404054 0.000000 3.154444 3.509409 5.286825 4.726547 4.791212 2.495205 1.403373 2.434531 0.000000 4.876913 4.427171 6.484485 6.437970 5.853676 3.771324 2.422061 1.397047 2.803373 0.000000 4.429406 4.725967 6.624870 6.085928 6.088747 3.773963 2.420689 2.801159 1.397569 2.423558 0.000000 5.150445 5.097949 7.137337 6.825220 6.537578 4.271446 2.795070 2.423117 2.424594 1.398884 1.398714 0.000000 3.727662 3.475851 1.109386 2.163815 2.171817 3.977785 5.445300 6.186493 6.334042 7.569749 7.690446 8.230286 0.000000 2.936664 2.878826 1.111083 2.171428 2.180204 3.118573 4.433846 4.930299 5.512776 6.294652 6.758931 7.092628 1.764664 0.000000 2.425037 3.376421 2.186200 1.106046 2.811699 3.245284 4.527754 5.710070 4.883994 6.926660 6.266484 7.163798 2.541588 3.105351 0.000000 2.391742 4.071618 2.185142 1.107358 3.508018 3.744352 4.971081 5.943215 5.496476 7.164017 6.800419 7.535719 2.514381 2.519928 1.780894 0.000000 4.130099 2.074475 2.184493 3.496544 1.117343 3.209630 4.451552 4.848279 5.580590 6.205496 6.790011 7.057471 2.520162 2.476045 3.844691 4.349100 0.000000 3.683382 2.097008 2.195070 2.861131 1.116305 3.006711 4.323656 5.171282 5.081146 6.472199 6.400107 7.000545 2.491025 3.107223 2.688430 3.863573 1.784710 0.000000 4.029636 2.962610 4.835003 5.194784 4.208095 2.699014 2.164348 1.090039 3.420394 2.163887 3.891140 3.413452 5.859230 4.495242 5.847649 5.940866 4.344579 5.035217 0.000000 2.973914 3.706253 5.171488 4.380364 4.776712 2.715514 2.169200 3.424127 1.090358 3.893719 2.160515 3.412249 6.141527 5.575407 4.329140 5.127487 5.704192 4.880510 4.322543 0.000000 5.780374 5.164785 7.196146 7.288927 6.550527 4.645020 3.409151 2.156445 3.892155 1.088786 3.410173 2.160267 8.260603 6.890076 7.848846 7.986825 6.754312 7.237292 2.490636 4.982496 0.000000 5.100015 5.616346 7.420424 6.730084 6.921568 4.649213 3.407695 3.889996 2.156330 3.410002 1.088841 2.159762 8.456940 7.632390 6.791490 7.400367 7.689908 7.123011 4.979968 2.484006 4.309028 0.000000 6.187508 6.168042 8.221965 7.890526 7.615008 5.360179 3.883816 3.408876 3.410080 2.159575 2.159452 1.088748 9.316661 8.152754 8.218819 8.573154 8.107157 8.065403 4.312345 4.309559 2.487588 2.486879 0.000000 2.1029915 0.4840982 0.4314909 -9.91481 -9.91066 -9.90423 -9.90376 -9.90355 -9.90281 -9.90260 -7.68638 -5.70895 -5.70358 -5.69637 -0.86350 -0.78501 -0.74529 -0.71987 -0.67934 -0.67264 -0.60261 -0.58426 -0.54740 -0.53922 -0.48874 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31.55046 191.72252 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08220 -13.98730 -9.95982 -9.93031 -9.92945 -9.91481 -9.91066 -9.90423 -9.90376 -9.90355 -9.90281 -9.90260 -7.68638 -5.70895 -5.70358 -5.69637 -0.86350 -0.78501 -0.74529 -0.71987 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74104 1.22735 0.97771 1.00765 1.07777 0.82471 1.79159 1.80008 1.80532 0.21162 0.21048 0.20989 0.61783 0.72219 0.78680 0.33947 0.63844 0.78512 1.15967 0.83041 0.87992 0.70269 0.96803 1.03350 0.94428 -0.02025 0.19394 0.23646 1.17424 0.81432 0.72139 0.59932 0.90787 0.86026 0.90762 0.21465 0.04266 0.13823 1.17425 0.81424 0.71714 0.76563 0.81976 0.90921 0.94993 0.11794 0.13002 0.29756 1.17431 0.81427 0.73192 0.63914 0.79044 0.93759 0.91352 0.10487 0.20713 0.15391 1.17445 0.81381 0.76318 0.61382 0.93308 0.84056 0.80605 0.02343 0.21780 0.22998 1.17432 0.81386 0.75716 0.39812 0.89663 0.90653 0.81877 -0.19158 -0.11137 0.09702 1.17438 0.81397 0.75578 0.54189 0.92860 0.89672 0.79431 0.09085 0.18633 0.21640 1.17437 0.81400 0.75435 0.53867 0.93115 0.89581 0.79684 0.04441 0.16922 0.22492 1.17439 0.81413 0.75694 0.50103 0.92599 0.89913 0.79695 0.01392 0.12306 0.21176 1.17438 0.81413 0.75660 0.50250 0.92541 0.90020 0.79686 0.00744 0.13890 0.20494 1.17440 0.81415 0.75738 0.51327 0.94463 0.88375 0.78913 0.15218 0.03138 0.17494 0.51035 0.27254 0.50853 0.25473 0.50933 0.22679 0.50834 0.22066 0.50992 0.26110 0.50751 0.27454 0.51633 0.22966 0.51607 0.23005 0.51914 0.24898 0.51917 0.24943 0.51921 0.24812 -1.7713 -0.3814 -0.1991 1.8228 -58.8210 -77.4273 -81.0068 0.3448 -0.6077 -5.9863 13.5974 -5.0089 -8.5884 0.3448 -0.6077 -5.9863 31.0696 23.9081 20.7777 18.7540 4.2001 4.0460 8.2913 6.5098 4.3389 -8.5708 -2474.9434 -577.4495 -266.6904 -18.8687 -32.8508 -27.4939 -41.3145 -28.4125 -24.9756 -519.8612 -511.4778 -136.5753 -23.6324 -5.3048 -4.2769 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.17869999999994 AuxInfo=1/0/N:12,10,11,3,8,9,5,4,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852111 0.000000 2.837732 2.568522 0.000000 1.897895 3.056124 1.535892 0.000000 3.281413 1.474640 1.544459 2.553566 0.000000 1.887615 1.295885 2.964868 2.867709 2.463132 0.000000 2.834541 2.423756 4.440649 4.259525 3.827819 1.494903 0.000000 4.158118 2.851511 5.228014 5.373797 4.309657 2.509930 1.422846 0.000000 3.076288 3.709164 5.370543 4.828369 5.009644 2.554521 1.419688 2.448215 0.000000 5.270202 4.255621 6.612998 6.667801 5.716169 3.811708 2.458503 1.408726 2.824762 0.000000 4.469801 4.873758 6.728727 6.239992 6.262883 3.843458 2.458063 2.823547 1.412319 2.445163 0.000000 5.402639 5.098583 7.266826 7.041881 6.564774 4.339000 2.844636 2.449620 2.450679 1.416251 1.413272 0.000000 3.820870 3.484859 1.107503 2.171127 2.168923 4.028232 5.513244 6.248016 6.449850 7.646806 7.815182 8.343490 0.000000 2.992619 2.899252 1.106078 2.169445 2.185812 3.157514 4.499218 5.221133 5.414811 6.559363 6.716435 7.214234 1.784229 0.000000 2.471438 3.338151 2.197507 1.103021 2.801764 3.244892 4.582953 5.690386 5.106618 6.964535 6.500184 7.317592 2.556938 3.100656 0.000000 2.423001 4.086323 2.201286 1.101690 3.522829 3.791811 5.097596 6.274033 5.497085 7.523292 6.892200 7.795703 2.531456 2.525198 1.796435 0.000000 4.233072 2.084287 2.183468 3.506214 1.106179 3.243202 4.446981 4.633570 5.744158 6.009174 6.903214 7.021498 2.517741 2.490205 3.830381 4.360602 0.000000 3.794181 2.092043 2.186715 2.862216 1.110307 3.044897 4.344559 4.826673 5.458981 6.193942 6.700933 7.019574 2.464208 3.099078 2.667703 3.859255 1.770062 0.000000 4.507834 2.495555 4.940402 5.383127 3.828668 2.677282 2.164907 1.094138 3.429628 2.188274 3.917438 3.450098 5.872035 4.939094 5.703625 6.337644 3.928576 4.357419 0.000000 2.593604 4.052830 5.243326 4.415690 5.151822 2.787064 2.184562 3.444819 1.095529 3.920101 2.172445 3.438955 6.284572 5.336028 4.660579 4.939758 6.016703 5.551808 4.336339 0.000000 6.257713 4.906294 7.332811 7.545324 6.314949 4.681213 3.448971 2.172000 3.920580 1.095821 3.439261 2.181321 8.323166 7.252899 7.840538 8.432202 6.448113 6.778666 2.522973 5.015910 0.000000 5.028614 5.838195 7.516394 6.862214 7.176056 4.725656 3.447329 3.919130 2.173966 3.439899 1.095600 2.179063 8.595234 7.503922 7.093510 7.410027 7.879140 7.584910 5.012972 2.494217 4.347419 0.000000 6.453855 6.169875 8.358819 8.125135 7.640326 5.434794 3.940484 3.442696 3.443779 2.183984 2.180770 1.095848 9.436066 8.283105 8.390686 8.859329 8.062045 8.081420 4.359375 4.342730 2.515883 2.512917 0.000000 2.0028782 0.4838507 0.3971477 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 24155 LenC2= 4521 LenP2D= 15251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.70D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.552164409924 -839.521362546445 0.030801863480 -839.672654047819 -0.151291501375 -839.750106562782 -0.077452514963 -839.769469159718 -0.019362596935 -839.770276348451 -0.000807188733 -839.770311360811 -0.000035012360 -839.770339889740 -0.000028528930 -839.770341178000 -0.000001288259 -839.770477744532 -0.000136566533 -839.770477827322 -0.000000082790 -839.770477832155 -0.000000004833 -839.770477955119 -0.000000122964 -839.770477966206 -0.000000011087 -839.770477966633 -0.000000000427 -839.770477966654 -0.000000000020 -839.770477966665 -0.000000000011 -839.770477967 17 8.369617212578e+02 -3.463363916545e+03 1.041148899254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.96884783e-01 -1.50054369e-01 -7.83351081e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015848111 -0.034680322 -0.021411223 -0.001569376 0.022663776 0.015242774 -0.013283762 0.010765137 -0.003593177 -0.021756931 -0.006937249 0.003085564 -0.005841100 0.012239212 0.003532054 0.003698049 -0.004088282 -0.000437637 -0.004382745 0.005822608 0.001937749 -0.002819158 0.007000676 -0.001195895 -0.001710182 -0.006776057 0.001568797 0.004625326 0.008032859 -0.004195386 0.004800871 -0.007997823 0.004268860 0.010712895 -0.000787290 -0.000439950 0.001270474 -0.000238073 0.002080240 0.002122614 -0.002539790 0.001974825 0.000214623 0.001997189 -0.000286685 0.002856003 0.001734029 0.001075024 -0.000487588 -0.006765788 0.001181285 0.001234603 0.000908479 -0.003834511 -0.002675815 0.001900884 -0.000772635 -0.002672660 -0.001884218 0.000708700 0.002524066 0.003399753 -0.002179298 0.002400241 -0.003486713 0.002012059 0.004891441 -0.000282997 -0.000321533 0.034680322 0.007992738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.782730991180 -839.782758864596 -0.000027873415 -839.782758086497 0.000000778098 -839.782759033291 -0.000000946794 -839.782759113289 -0.000000079998 -839.782759119980 -0.000000006691 -839.782759121028 -0.000000001048 -839.782759121076 -0.000000000048 -839.782759121077 -0.000000000001 -839.782759121 9 8.363694297255e+02 -3.437844762583e+03 1.028790826594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 939524096 MDV= 875302726 LenX= 875302726 LenY= 875279785 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -88.083878 -13.993661 -9.969606 -9.933958 -9.933093 -9.920408 -9.912540 -9.908458 -9.907305 -9.906829 -9.905928 -9.902851 -7.685017 -5.707618 -5.703389 -5.694959 -0.852953 -0.776600 -0.733068 -0.709692 -0.674271 -0.667221 -0.601749 -0.578408 -0.541738 -0.536704 -0.484838 -0.451681 -0.430961 -0.422624 -0.405914 -0.392931 -0.386329 -0.379602 -0.371706 -0.358961 -0.341886 -0.332019 -0.323039 -0.306074 -0.301558 -0.287913 -0.282814 -0.226492 -0.217525 -0.199063 -0.196732 -0.071465 -0.036543 0.001810 0.008928 0.020470 0.090769 0.101722 0.107425 0.108343 0.117761 0.131267 0.133097 0.143227 0.150298 0.158762 0.168324 0.173754 0.185065 0.199110 0.209831 0.216993 0.223057 0.255078 0.258172 0.265817 0.273599 0.276586 0.282729 0.288864 0.290211 0.311506 0.326827 0.334833 0.342349 0.356144 0.363450 0.377860 0.378853 0.383448 0.389528 0.391718 0.404817 0.410065 0.412661 0.423925 0.429390 0.446771 0.470284 0.477958 0.503407 0.504960 0.525313 0.570201 0.587463 0.610781 0.625171 0.633543 0.652702 0.662366 0.669733 0.698000 0.727172 0.739673 0.802556 0.826749 0.891958 0.905206 0.929576 0.933653 0.944245 0.971011 0.995633 1.002021 1.047064 1.056969 1.084174 1.102479 1.129129 1.142565 1.184513 1.201780 1.215458 1.273105 1.281197 1.334205 1.479372 1.494147 5.138629 5.169981 5.287224 7.457116 22.292357 22.487636 22.516705 22.556398 22.585363 22.608105 22.629284 22.683207 22.690389 22.776769 31.549152 191.713287 121.096042 22.045710 15.955839 15.957619 15.958424 15.954253 15.957863 15.956198 15.954533 15.955793 15.955864 15.954546 18.392581 17.453407 17.460123 17.472019 1.873311 1.500970 1.586686 1.725152 1.610177 1.745187 1.811626 1.530348 1.500652 1.519035 1.211664 1.140357 1.125497 1.467472 1.230148 1.248659 1.395983 1.262817 1.197156 1.414244 1.213132 1.305222 1.085065 1.479649 1.379844 1.297474 1.619736 1.142595 1.312216 1.874965 1.896864 1.578531 1.390940 1.888504 1.790847 2.325159 1.188670 1.358731 1.498377 1.166093 1.263703 1.272155 1.130411 1.173145 1.237538 1.338518 1.385627 1.282656 1.420635 1.339411 1.390965 1.229341 1.019216 1.467577 1.247213 1.355859 1.295345 1.291214 1.512606 1.220195 1.414169 1.751721 1.411457 1.364636 1.782412 1.629430 1.764504 1.738948 1.535581 1.606924 1.855204 1.566656 2.291342 2.151012 1.671316 2.218622 2.223952 2.048501 2.229548 1.623812 1.612911 2.047767 2.412708 2.768039 2.365777 2.353619 2.768528 2.966597 2.059104 2.028195 2.172184 2.578605 2.662266 2.453907 2.574125 2.811494 2.808563 2.855506 2.930870 2.834886 3.075426 2.981818 3.019402 2.860695 2.875323 2.947841 2.584397 2.638559 2.652596 2.738157 2.719491 2.775904 2.831532 2.799519 2.730806 2.691848 3.206922 3.597390 13.848791 13.874620 13.869050 29.773880 57.411062 57.412389 57.411122 57.405925 57.398660 57.400276 57.375857 57.396359 57.392089 57.380297 80.067953 495.259489 8.363694297255D+02 PT899.500S 2018-01-21T20:10:10.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S N C C C C C C C C C C H H H H H H H H H H H 0.224959 0.071360 -0.380552 -0.695686 -0.467110 -0.416152 0.440538 -0.399247 -0.343751 -0.217292 -0.221373 -0.235198 0.217113 0.236745 0.263877 0.271001 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0.93365 0.94424 0.97101 0.99563 1.00202 1.04706 1.05697 1.08417 1.10248 1.12913 1.14257 1.18451 1.20178 1.21546 1.27310 1.28120 1.33420 1.47937 1.49415 5.13863 5.16998 5.28722 7.45712 22.29236 22.48764 22.51671 22.55640 22.58536 22.60811 22.62928 22.68321 22.69039 22.77677 31.54915 191.71329 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08388 -13.99366 -9.96961 -9.93396 -9.93309 -9.92041 -9.91254 -9.90846 -9.90731 -9.90683 -9.90593 -9.90285 -7.68502 -5.70762 -5.70339 -5.69496 -0.85295 -0.77660 -0.73307 -0.70969 -0.67427 -0.66722 -0.60175 -0.57841 -0.54174 -0.53670 -0.48484 -0.45168 -0.43096 -0.42262 -0.40591 -0.39293 -0.38633 -0.37960 -0.37171 -0.35896 -0.34189 -0.33202 -0.32304 -0.30607 -0.30156 -0.28791 -0.28281 -0.22649 -0.21753 -0.19906 -0.19673 -0.07147 -0.03654 0.00181 0.00893 0.02047 0.09077 0.10172 0.10742 0.10834 0.11776 0.13127 0.13310 0.14323 0.15030 0.15876 0.16832 0.17375 0.18507 0.19911 0.20983 0.21699 0.22306 0.25508 0.25817 0.26582 0.27360 0.27659 0.28273 0.28886 0.29021 0.31151 0.32683 0.33483 0.34235 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0.51083 0.22369 0.51377 0.25426 0.50975 0.26946 0.51112 0.21511 0.51340 0.24217 0.51587 0.25667 0.51590 0.25716 0.51582 0.25523 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 S N C C C C C C C C C C H H H H H H H H H H H 0.135620 0.000299 -0.368631 -0.660144 -0.457288 -0.337653 0.438276 -0.360328 -0.334435 -0.223353 -0.234561 -0.232254 0.214102 0.238218 0.262364 0.265472 0.231964 0.220788 0.273773 0.244434 0.227460 0.226936 0.228941 0.00000 -6.94262892e-01 6.51368595e-02 3.42972721e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7646 0.1656 0.0872 1.7745 -57.9716 -76.4962 -82.3012 -0.7771 -0.7831 -1.7643 14.2847 -4.2399 -10.0449 -0.7771 -0.7831 -1.7643 29.8808 38.9942 9.4363 24.7780 11.3707 3.4851 4.4282 13.7343 1.2522 -1.3520 -2555.4068 -724.4962 -132.4798 -44.0685 -27.1278 -59.4405 -20.3374 -24.2661 -14.5061 -547.9927 -531.3279 -156.8533 -6.7246 -3.6030 -20.8302 0 -839.7827591 8.846E-9 6.58E-5 10.6203506,-3.1522444,-7.4681063,-0.5777433,-0.5822337,-1.3116805 C01 [X(C10H11N1S1)] -0.6942629 0.0651369 0.0342973 @ 0.000008052 -0.000003554 0.000008876 0.000053103 0.000271324 0.000137404 -0.000079771 0.000125431 -0.000154291 0.000050249 -0.000132922 0.000059702 -0.000074766 -0.000051909 -0.000000981 -0.000046791 -0.000284626 -0.000109511 0.000028547 0.000097731 -0.000017783 -0.000006753 -0.000000017 0.000023785 0.000062245 -0.000052379 0.000021053 0.000001135 -0.000000010 0.000015639 -0.000006965 0.000011519 0.000005892 -0.000018152 -0.000000323 -0.000017706 0.000009683 -0.000020048 0.000056051 0.000027698 -0.000021300 0.000042058 0.000010348 0.000020181 -0.000002836 -0.000007431 0.000020220 -0.000016889 0.000007286 0.000000485 -0.000020285 0.000012042 0.000000793 -0.000014402 0.000002432 -0.000003187 0.000001091 -0.000034609 0.000010580 -0.000017259 0.000001450 0.000001829 -0.000010801 -0.000001317 0.000000616 0.000003855 0.000002285 0.000009567 0.000007338 166.17869999999994 AuxInfo=1/0/N:12,10,11,3,8,9,5,4,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000241006 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H11NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.17869999999994 0 1 AuxInfo=1/0/N:12,10,11,3,8,9,5,4,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10541.inp" -scrdir="/scratch/" chk=000241006-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000241006 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 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 0 2 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 (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| 0.000282 0.000073 0.044246 0.015829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.966903e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 732.9017807042 150 344 150 47 47 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 23 23 23 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 0 166.17869999999994 AuxInfo=1/0/N:12,10,11,3,8,9,5,4,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.852111 0.000000 2.837731 2.568522 0.000000 1.897894 3.056123 1.535891 0.000000 3.281412 1.474640 1.544459 2.553565 0.000000 1.887615 1.295884 2.964867 2.867708 2.463132 0.000000 2.834541 2.423756 4.440648 4.259524 3.827819 1.494903 0.000000 4.158118 2.851511 5.228013 5.373797 4.309657 2.509929 1.422846 0.000000 3.076287 3.709163 5.370542 4.828368 5.009644 2.554520 1.419688 2.448215 0.000000 5.270202 4.255621 6.612997 6.667800 5.716169 3.811707 2.458503 1.408726 2.824763 0.000000 4.469801 4.873758 6.728726 6.239992 6.262882 3.843457 2.458063 2.823547 1.412319 2.445163 0.000000 5.402640 5.098584 7.266826 7.041881 6.564775 4.339000 2.844637 2.449621 2.450680 1.416251 1.413273 0.000000 3.820870 3.484859 1.107503 2.171126 2.168922 4.028232 5.513244 6.248016 6.449849 7.646806 7.815181 8.343490 0.000000 2.992619 2.899252 1.106078 2.169445 2.185812 3.157514 4.499218 5.221133 5.414811 6.559362 6.716435 7.214235 1.784229 0.000000 2.471438 3.338150 2.197507 1.103022 2.801764 3.244892 4.582953 5.690385 5.106618 6.964535 6.500183 7.317592 2.556938 3.100657 0.000000 2.423001 4.086322 2.201286 1.101691 3.522828 3.791811 5.097595 6.274032 5.497084 7.523291 6.892200 7.795703 2.531455 2.525197 1.796436 0.000000 4.233071 2.084287 2.183468 3.506214 1.106179 3.243201 4.446980 4.633569 5.744158 6.009173 6.903213 7.021498 2.517741 2.490205 3.830382 4.360602 0.000000 3.794181 2.092043 2.186715 2.862216 1.110307 3.044897 4.344559 4.826673 5.458981 6.193942 6.700933 7.019574 2.464208 3.099079 2.667704 3.859255 1.770062 0.000000 4.507834 2.495555 4.940402 5.383127 3.828668 2.677282 2.164907 1.094137 3.429628 2.188273 3.917438 3.450098 5.872035 4.939095 5.703625 6.337644 3.928575 4.357419 0.000000 2.593604 4.052829 5.243325 4.415689 5.151822 2.787064 2.184562 3.444819 1.095528 3.920101 2.172445 3.438955 6.284571 5.336028 4.660579 4.939758 6.016702 5.551808 4.336338 0.000000 6.257713 4.906295 7.332811 7.545324 6.314949 4.681212 3.448971 2.172000 3.920580 1.095821 3.439261 2.181320 8.323165 7.252899 7.840537 8.432201 6.448112 6.778666 2.522973 5.015910 0.000000 5.028615 5.838196 7.516394 6.862215 7.176056 4.725657 3.447329 3.919131 2.173967 3.439900 1.095600 2.179063 8.595234 7.503923 7.093511 7.410027 7.879141 7.584911 5.012972 2.494217 4.347419 0.000000 6.453855 6.169875 8.358819 8.125135 7.640326 5.434794 3.940484 3.442696 3.443780 2.183985 2.180770 1.095848 9.436065 8.283105 8.390686 8.859328 8.062045 8.081421 4.359375 4.342729 2.515883 2.512917 0.000000 C10H11NS 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 0 166.17869999999994 AuxInfo=1/0/N:12,10,11,3,8,9,5,4,7,6,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.2/rA:23SN2CCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s1s3;s2s3;s1s2;s6;s7;s7;s8;s9;s10s11;s3;s3;s4;s4;s5;s5;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.0028785 0.4838507 0.3971478 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= 4851 NPrTT= 24155 LenC2= 4521 LenP2D= 15251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.70D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 146 146 146 146 146 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -839.575459642430 -839.508938708190 0.066520934239 -839.665773094945 -0.156834386755 -839.751412063960 -0.085638969015 -839.780835936506 -0.029423872546 -839.782476373691 -0.001640437185 -839.782657812451 -0.000181438759 -839.782730276897 -0.000072464447 -839.782733497643 -0.000003220746 -839.782755389014 -0.000021891371 -839.782755357789 0.000000031225 -839.782755510784 -0.000000152995 -839.782755575292 -0.000000064508 -839.782755618492 -0.000000043200 -839.782755619149 -0.000000000657 -839.782755619209 -0.000000000060 -839.782755619222 -0.000000000013 -839.782755619 17 8.363694712641e+02 -3.437844869715e+03 1.028790862127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 939524096 MDV= 875302478 LenX= 875302478 LenY= 875279537 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861772. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.72D-15 1.39D-09 XBig12= 3.66D+02 1.37D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.72D-15 1.39D-09 XBig12= 1.28D+02 1.61D+00. 69 vectors produced by pass 2 Test12= 6.72D-15 1.39D-09 XBig12= 5.99D-01 1.02D-01. 69 vectors produced by pass 3 Test12= 6.72D-15 1.39D-09 XBig12= 3.17D-04 1.46D-03. 45 vectors produced by pass 4 Test12= 6.72D-15 1.39D-09 XBig12= 3.73D-08 1.75D-05. 6 vectors produced by pass 5 Test12= 6.72D-15 1.39D-09 XBig12= 2.89D-12 1.50D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.39D-09 XBig12= 6.81D-16 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.518 -4.003 134.885 -3.733 -0.743 64.408 333.254 -20.418 316.033 -12.121 4.584 103.608 (Enter /mnt/data/applications/G09/g09/l716.exe) PT836.300S 2018-01-21T20:13:46.000+01:00 -88.08388 -13.99366 -9.96961 -9.93396 -9.93309 -9.92041 -9.91254 -9.90846 -9.90731 -9.90683 -9.90593 -9.90285 -7.68502 -5.70762 -5.70339 -5.69496 -0.85295 -0.77660 -0.73307 -0.70969 -0.67427 -0.66722 -0.60175 -0.57841 -0.54174 -0.53670 -0.48484 -0.45168 -0.43096 -0.42262 -0.40591 -0.39293 -0.38633 -0.37960 -0.37170 -0.35896 -0.34189 -0.33202 -0.32304 -0.30607 -0.30156 -0.28791 -0.28281 -0.22649 -0.21753 -0.19906 -0.19673 -0.07146 -0.03654 0.00181 0.00893 0.02047 0.09077 0.10172 0.10742 0.10834 0.11776 0.13127 0.13310 0.14323 0.15030 0.15876 0.16833 0.17375 0.18506 0.19911 0.20983 0.21699 0.22306 0.25507 0.25817 0.26581 0.27360 0.27659 0.28273 0.28887 0.29021 0.31150 0.32682 0.33482 0.34235 0.35614 0.36346 0.37787 0.37886 0.38345 0.38952 0.39171 0.40482 0.41007 0.41266 0.42392 0.42940 0.44677 0.47028 0.47795 0.50342 0.50496 0.52530 0.57020 0.58746 0.61079 0.62518 0.63354 0.65269 0.66238 0.66974 0.69800 0.72718 0.73969 0.80256 0.82675 0.89195 0.90521 0.92958 0.93364 0.94425 0.97100 0.99562 1.00202 1.04705 1.05699 1.08417 1.10248 1.12912 1.14257 1.18451 1.20177 1.21545 1.27309 1.28120 1.33420 1.47938 1.49415 5.13862 5.16998 5.28723 7.45712 22.29236 22.48764 22.51670 22.55640 22.58537 22.60811 22.62929 22.68321 22.69039 22.77677 31.54916 191.71329 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 S N C C C C C C C C C C H H H H H H H H H H H 0.135690 0.000364 -0.368637 -0.660094 -0.457303 -0.337786 0.438374 -0.360345 -0.334515 -0.223356 -0.234569 -0.232245 0.214106 0.238221 0.262350 0.265459 0.231959 0.220788 0.273760 0.244442 0.227463 0.226940 0.228935 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S N C C C C C C C C C C 0.135690 0.000364 0.083691 -0.132285 -0.004556 -0.337786 0.438374 -0.086586 -0.090073 0.004107 -0.007629 -0.003310 0.00000 -6.90429633e-01 9.56211378e-02 3.97968362e-02 1.96517757e+02 -4.00260093e+00 1.34884535e+02 -3.73349208e+00 -7.43265450e-01 6.44083345e+01 -15.8666 -6.9926 -2.2937 -0.0010 0.0010 0.0011 30.6429 54.0606 114.0340 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 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 30.3279 53.9574 114.0292 142.4515 221.8227 275.7464 296.3745 334.7017 389.5571 401.7097 446.1213 469.0379 582.7468 600.8538 618.3139 622.1113 650.5318 696.0146 776.6147 831.4839 856.5191 858.1845 859.6698 910.0002 939.5990 986.5631 988.8399 993.6941 1002.6525 1027.1033 1038.0919 1075.0551 1089.9480 1153.3396 1171.5120 1181.3546 1189.4432 1233.7591 1262.4375 1289.0980 1315.9510 1337.3330 1352.8347 1384.4299 1434.2716 1443.0754 1449.6143 1457.5595 1478.5561 1585.3945 1608.9731 1628.9573 2967.1603 2991.1409 3026.4721 3028.8889 3056.9436 3104.4514 3125.2874 3134.7230 3146.5283 3160.2028 3170.3983 3.9442 3.4766 3.6631 4.5816 3.2320 6.3644 2.1278 5.6582 4.0688 2.8482 4.1210 3.8802 3.5254 5.2868 6.6484 4.5766 5.5315 1.8570 1.7894 1.7896 1.4405 2.4460 2.1747 3.7043 1.4391 1.4289 5.0275 2.6189 1.3286 2.0426 1.6018 2.0778 1.7127 1.2351 1.0643 1.2993 1.1468 3.1446 1.2198 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