Gaussian 09 GINC-KIMIK2063 CBGUSER 000264949 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,7,6,4,5,3,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s4;s4;s6s8;s1s2s3;s5;s6;s11;s12s13;s7;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9287.inp" -scrdir="/scratch/" chk=000264949.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 000264949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 7 10 10 4 5 10 7 8 6 11 9 12 15 16 9 17 18 13 19 14 20 14 21 22 1.4686 1.4134 1.1985 1.3906 1.4164 1.4827 1.5043 1.4085 1.4262 1.4311 1.429 1.4338 1.1034 1.1034 1.3813 1.0875 1.0921 1.3702 1.0947 1.3708 1.0895 1.429 1.0904 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 3 3 7 3 3 6 5 5 9 1 1 1 4 4 15 4 4 9 6 6 8 1 1 2 5 5 13 6 6 14 11 11 14 12 12 13 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 5 10 10 7 8 8 6 11 11 9 12 12 4 15 16 15 16 16 9 17 17 8 18 18 2 3 3 13 19 19 14 20 20 14 21 21 13 22 22 110.0702 121.6719 108.9789 129.3492 108.976 121.503 129.521 116.9922 123.1121 119.8957 120.0602 118.4714 121.4684 104.725 105.719 105.7179 114.3866 114.3822 110.9196 118.0538 120.4317 121.5145 121.7188 118.3221 119.9592 118.5487 107.2499 134.2014 119.9629 118.2193 121.8178 120.5261 118.5953 120.8786 120.5343 120.8403 118.6254 120.6096 120.884 118.5064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 5 5 10 10 4 4 10 10 4 4 5 5 3 3 3 8 8 8 3 3 7 7 3 3 11 11 3 3 6 6 5 5 12 12 5 5 9 9 4 4 17 17 5 5 19 19 6 6 20 20 11 11 21 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 13 13 13 13 7 7 7 10 10 4 4 4 4 5 5 5 5 10 10 10 10 7 7 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 4 15 16 2 3 7 8 7 8 6 11 6 11 1 2 1 2 1 15 16 1 15 16 9 17 9 17 9 12 9 12 13 19 13 19 8 18 8 18 14 20 14 20 6 18 6 18 14 21 14 21 13 22 13 22 12 22 12 22 -0.0085 -121.1709 121.1484 179.999 0.0091 -179.9971 0.0001 0.0008 179.9979 -0.0001 180.0 -179.9974 0.0026 -0.0061 -179.9937 179.9915 0.0039 0.0046 115.2631 -115.2504 -179.9922 -64.7338 64.7528 0.0005 -179.9976 179.997 -0.0011 -0.0005 179.9997 179.9995 -0.0003 -179.9996 -0.0007 0.0004 179.9994 0.0011 179.9979 -179.9991 -0.0023 0.0002 179.9995 -179.9996 -0.0003 -0.0011 -179.9978 179.997 0.0003 -0.0004 179.9987 -179.9993 -0.0002 -0.0002 179.9993 -179.9995 0.0001 0.0003 -179.9993 -179.9988 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4758 LenP2D= 16909. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.15D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00874 0.01139 0.01468 0.01509 0.01698 0.01737 0.01746 0.01770 0.01923 0.01939 0.02003 0.02056 0.02076 0.02094 0.02168 0.02174 0.02280 0.05737 0.07302 0.11021 0.11336 0.14870 0.16000 0.16000 0.16000 0.16002 0.16005 0.21895 0.22192 0.22611 0.24156 0.24247 0.24532 0.24688 0.25221 0.28071 0.30447 0.33307 0.33310 0.33374 0.34280 0.34585 0.34771 0.34862 0.34916 0.35192 0.35443 0.36494 0.38262 0.38606 0.39376 0.40635 0.41995 0.42324 0.44132 0.46232 0.48167 0.48873 0.50318 0.91622 RFO step: Lambda=-4.87293186D-05 EMin= 8.73780178D-03 1 2 3 0.00177499 0.00000177 0.00000000 0.00000167 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 2.80564 2.71830 2.34774 2.64284 2.70963 2.81417 2.86220 2.68693 2.74096 2.70997 2.71785 2.71174 2.08806 2.08807 2.64543 2.07010 2.07253 2.64110 2.06805 2.63801 2.07253 2.70871 2.07026 2.07039 1.90891 2.12877 1.90890 2.24551 1.90218 2.11764 2.26337 2.03947 2.15674 2.08697 2.09031 2.07572 2.11715 1.83310 1.88122 1.88122 1.97796 1.97794 1.90624 2.06416 2.11000 2.10903 2.12602 2.06471 2.09245 2.11841 1.87169 2.29308 2.09310 2.07036 2.11973 2.10334 2.07489 2.10495 2.10771 2.09549 2.07999 2.09953 2.10032 2.08334 -0.00014 -2.11397 2.11368 3.14139 0.00017 -3.14154 0.00003 0.00006 -3.14156 -0.00002 3.14159 3.14156 -0.00001 -0.00015 -3.14132 3.14145 0.00028 0.00004 2.04910 -2.04899 -3.14151 -1.09246 1.09264 -0.00001 -3.14159 3.14154 -0.00003 0.00001 -3.14158 3.14158 -0.00001 3.14158 -0.00001 0.00001 -3.14158 0.00000 3.14158 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14157 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00032 -0.00062 0.00216 0.00035 -0.00038 -0.00178 -0.00077 -0.00037 0.00014 -0.00133 0.00006 -0.00093 0.00007 0.00007 -0.00074 -0.00025 -0.00011 0.00032 -0.00003 0.00035 -0.00020 -0.00143 -0.00010 -0.00018 0.00045 0.00020 0.00031 -0.00051 0.00005 0.00012 -0.00017 -0.00046 0.00033 0.00013 0.00010 -0.00018 0.00008 -0.00065 0.00028 0.00028 0.00006 0.00006 -0.00002 -0.00026 0.00031 -0.00006 0.00030 -0.00007 -0.00023 0.00002 -0.00016 0.00014 -0.00001 0.00021 -0.00020 0.00005 0.00023 -0.00028 0.00004 -0.00039 0.00035 -0.00004 -0.00029 0.00032 0.00000 0.00014 -0.00013 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 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 -0.00031 0.00023 0.00130 -0.00054 0.00021 -0.00062 0.00052 -0.00014 0.00051 -0.00076 0.00007 -0.00075 0.00003 0.00003 0.00002 0.00011 0.00004 0.00053 -0.00006 0.00052 0.00007 -0.00078 0.00006 0.00003 -0.00191 0.00045 -0.00064 0.00018 -0.00031 0.00005 0.00026 -0.00049 0.00049 0.00001 -0.00003 0.00007 -0.00004 0.00113 -0.00052 -0.00052 0.00006 0.00006 -0.00023 -0.00014 0.00047 -0.00033 0.00017 0.00015 -0.00032 -0.00103 0.00172 -0.00069 -0.00014 0.00045 -0.00031 -0.00003 0.00033 -0.00030 0.00019 -0.00071 0.00052 -0.00010 -0.00049 0.00059 -0.00001 -0.00042 0.00041 -0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 0.00005 0.00000 0.00010 -0.00011 0.00000 0.00011 -0.00011 0.00000 0.00000 -0.00001 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 0.00134 -0.00142 0.00260 0.00107 -0.00074 -0.00575 -0.00242 -0.00076 0.00062 -0.00345 0.00022 -0.00238 0.00024 0.00024 -0.00149 -0.00069 -0.00029 0.00094 -0.00008 0.00101 -0.00057 -0.00368 -0.00025 -0.00049 0.00227 0.00109 0.00133 -0.00241 0.00060 0.00039 -0.00099 -0.00183 0.00135 0.00048 0.00037 -0.00069 0.00032 -0.00290 0.00174 0.00174 -0.00037 -0.00040 0.00033 -0.00134 0.00196 -0.00063 0.00133 -0.00016 -0.00117 0.00074 -0.00130 0.00057 -0.00009 0.00145 -0.00136 0.00031 0.00161 -0.00192 0.00017 -0.00262 0.00245 -0.00018 -0.00201 0.00219 0.00046 0.00156 -0.00068 0.00090 -0.00065 -0.00025 -0.00013 -0.00032 -0.00019 0.00010 0.00002 0.00018 0.00010 0.00060 -0.00116 0.00053 -0.00123 -0.00008 0.00002 -0.00016 -0.00022 -0.00012 -0.00030 0.00007 -0.00001 0.00022 0.00014 -0.00003 -0.00004 0.00005 0.00004 0.00005 0.00004 -0.00004 -0.00005 -0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00004 0.00009 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00103 -0.00118 0.00390 0.00053 -0.00054 -0.00636 -0.00191 -0.00090 0.00113 -0.00422 0.00029 -0.00313 0.00027 0.00027 -0.00148 -0.00058 -0.00025 0.00147 -0.00014 0.00153 -0.00050 -0.00446 -0.00020 -0.00046 0.00037 0.00154 0.00069 -0.00223 0.00029 0.00044 -0.00073 -0.00233 0.00184 0.00049 0.00033 -0.00061 0.00028 -0.00177 0.00122 0.00122 -0.00031 -0.00033 0.00010 -0.00148 0.00244 -0.00095 0.00150 -0.00001 -0.00149 -0.00029 0.00042 -0.00013 -0.00023 0.00190 -0.00168 0.00028 0.00194 -0.00222 0.00035 -0.00332 0.00297 -0.00028 -0.00250 0.00278 0.00045 0.00114 -0.00027 0.00086 -0.00063 -0.00024 -0.00012 -0.00030 -0.00018 0.00010 0.00002 0.00017 0.00009 0.00058 -0.00112 0.00052 -0.00118 -0.00008 0.00012 -0.00027 -0.00022 -0.00001 -0.00041 0.00006 -0.00001 0.00021 0.00013 -0.00003 -0.00004 0.00005 0.00003 0.00005 0.00004 -0.00003 -0.00004 -0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00004 0.00008 0.00004 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 2.80667 2.71711 2.35164 2.64336 2.70909 2.80781 2.86030 2.68603 2.74209 2.70576 2.71814 2.70861 2.08833 2.08833 2.64395 2.06952 2.07227 2.64258 2.06791 2.63954 2.07203 2.70425 2.07007 2.06994 1.90928 2.13031 1.90959 2.24328 1.90247 2.11808 2.26264 2.03715 2.15858 2.08746 2.09064 2.07511 2.11743 1.83133 1.88244 1.88243 1.97765 1.97760 1.90634 2.06267 2.11244 2.10807 2.12752 2.06470 2.09097 2.11812 1.87211 2.29296 2.09287 2.07226 2.11805 2.10363 2.07683 2.10273 2.10806 2.09217 2.08296 2.09925 2.09782 2.08612 0.00031 -2.11283 2.11340 -3.14093 -0.00046 3.14141 -0.00009 -0.00024 3.14144 0.00008 -3.14157 -3.14145 0.00009 0.00044 3.14075 -3.14122 -0.00090 -0.00004 2.04922 -2.04927 3.14145 -1.09247 1.09223 0.00005 3.14158 -3.14143 0.00010 -0.00002 3.14156 -3.14156 0.00003 -3.14156 0.00003 -0.00003 3.14156 -0.00002 -3.14158 3.14158 0.00002 -0.00001 3.14159 3.14157 -0.00001 0.00001 3.14156 -3.14153 0.00003 0.00001 -3.14159 -3.14158 0.00001 -0.00001 -3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002156 0.000378 0.008571 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.704845e-05 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 3 3 3 4 4 5 5 6 6 7 7 8 8 9 11 11 12 12 13 13 14 7 10 10 4 5 10 7 8 6 11 9 12 15 16 9 17 18 13 19 14 20 14 21 22 1.4847 1.4385 1.2424 1.3985 1.4339 1.4892 1.5146 1.4219 1.4505 1.4341 1.4382 1.435 1.105 1.105 1.3999 1.0954 1.0967 1.3976 1.0944 1.396 1.0967 1.4334 1.0955 1.0956 -DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0022|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0018|-DE/DX = -0.0008|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0001|-DE/DX = -0.0002 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 7 4 4 5 3 3 7 3 3 6 5 5 9 1 1 1 4 4 15 4 4 9 6 6 8 1 1 2 5 5 13 6 6 14 11 11 14 12 12 13 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 5 10 10 7 8 8 6 11 11 9 12 12 4 15 16 15 16 16 9 17 17 8 18 18 2 3 3 13 19 19 14 20 20 14 21 21 13 22 22 109.3725 121.9696 109.3719 128.6585 108.9868 121.3317 129.6815 116.8532 123.572 119.5747 119.7658 118.9303 121.3039 105.0289 107.7862 107.7858 113.3286 113.3275 109.2196 118.2675 120.8941 120.8383 121.8121 118.2992 119.8887 121.3761 107.2399 131.384 119.9257 118.6228 121.4516 120.5127 118.8825 120.6049 120.7626 120.0629 119.1745 120.294 120.3395 119.3665 -DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003 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 10 10 10 7 7 5 5 10 10 4 4 10 10 4 4 5 5 3 3 3 8 8 8 3 3 7 7 3 3 11 11 3 3 6 6 5 5 12 12 5 5 9 9 4 4 17 17 5 5 19 19 6 6 20 20 11 11 21 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 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 11 11 11 11 12 12 12 12 13 13 13 7 7 7 10 10 4 4 4 4 5 5 5 5 10 10 10 10 7 7 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 4 15 16 2 3 7 8 7 8 6 11 6 11 1 2 1 2 1 15 16 1 15 16 9 17 9 17 9 12 9 12 13 19 13 19 8 18 8 18 14 20 14 20 6 18 6 18 14 21 14 21 13 22 13 22 12 22 12 -0.0078 -121.1218 121.1047 -180.0114 0.01 180.0033 0.0015 0.0035 180.0018 -0.0014 -180.0001 -180.0017 -0.0004 -0.0084 180.0159 -180.0081 0.0161 0.0025 117.4046 -117.3985 180.0045 -62.5934 62.6034 -0.0008 180.0004 -180.003 -0.0018 0.0006 180.0007 -180.0006 -0.0005 -180.0008 -0.0006 0.0005 180.0006 0.0 -180.0007 179.9999 -0.0008 0.0002 180.0 180.0003 0.0001 0.0001 180.0008 -180.0011 -0.0004 -0.0001 -179.9999 -180.0003 -0.0001 0.0002 -180.0001 180.0003 0.0 -0.0002 180.0001 -180.0004 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,9,8,7,6,4,5,3,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s4;s4;s6s8;s1s2s3;s5;s6;s11;s12s13;s7;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.247914 0.000000 2.332157 2.472336 0.000000 2.354327 3.521748 1.390599 0.000000 3.717208 3.224930 1.416355 2.451143 0.000000 4.707501 4.609972 2.423596 2.795177 1.426217 0.000000 1.468625 3.480862 2.357352 1.504295 3.713285 4.281776 0.000000 3.738872 4.830486 2.442265 1.408512 2.870275 2.454734 2.635047 0.000000 4.692608 5.242926 2.784989 2.392054 2.473469 1.429033 3.841134 1.381303 0.000000 1.413402 1.198474 1.482690 2.339493 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AuxInfo=1/0/N:14,13,12,11,9,8,7,6,4,5,3,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s4;s4;s6s8;s1s2s3;s5;s6;s11;s12s13;s7;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339566 0.000000 2.357249 2.491473 0.000000 2.380030 3.573043 1.398528 0.000000 3.757744 3.211719 1.433874 2.476970 0.000000 4.767305 4.627301 2.457377 2.831578 1.450453 0.000000 1.484680 3.564134 2.372397 1.514613 3.747034 4.328663 0.000000 3.778047 4.881962 2.458781 1.421864 2.897079 2.480089 2.658184 0.000000 4.747371 5.280380 2.812327 2.422137 2.498717 1.438222 3.881719 1.399901 0.000000 1.438460 1.242370 1.489195 2.356953 2.634667 3.892662 2.385428 3.713205 4.283012 0.000000 4.530669 3.174497 2.527187 3.804685 1.434056 2.492703 4.889598 4.330778 3.805036 3.157314 0.000000 6.122724 5.647790 3.771488 4.266569 2.485305 1.434992 5.761207 3.791072 2.504463 5.111486 2.852427 0.000000 5.909641 4.522213 3.786770 4.927807 2.451446 2.847617 6.155764 5.153192 4.285742 4.552292 1.397612 2.453992 0.000000 6.594012 5.607120 4.278377 5.117459 2.846203 2.458074 6.526507 4.938060 3.777608 5.373183 2.461147 1.395975 1.433387 0.000000 2.104148 4.221989 3.131779 2.200105 4.443370 4.920710 1.104955 3.063454 4.341207 3.116319 5.595233 6.336732 6.834505 7.155148 0.000000 2.104144 4.221973 3.131729 2.200093 4.443351 4.920724 1.104957 3.063494 4.341246 3.116200 5.595196 6.336750 6.834482 7.155149 1.801579 0.000000 4.318769 5.768127 3.450947 2.195720 3.992507 3.474709 2.960046 1.095447 2.175303 4.550824 5.426223 4.677885 6.222295 5.912127 3.130006 3.130081 0.000000 5.788008 6.372288 3.908976 3.423052 3.481732 2.183317 4.807400 2.166264 1.096734 5.378529 4.673238 2.716261 4.909730 4.106676 5.172361 5.172420 2.507989 0.000000 4.267656 2.442107 2.761152 4.153772 2.181226 3.476925 4.951843 4.964406 4.676635 2.829271 1.094365 3.946720 2.178778 3.462379 5.662821 5.662761 6.043567 5.624245 0.000000 6.950099 6.678367 4.641894 4.892485 3.475838 2.186865 6.407058 4.121433 2.725262 6.053694 3.949158 1.096737 3.453677 2.170370 6.916653 6.916687 4.823556 2.475475 5.043432 0.000000 6.643888 4.958875 4.686105 5.913214 3.447600 3.942995 7.053420 6.227090 5.381177 5.230196 2.165079 3.436765 1.095536 2.187641 7.737188 7.737155 7.303274 5.985148 2.517480 4.347405 0.000000 7.686344 6.617158 5.373982 6.187308 3.941643 3.454265 7.612521 5.913611 4.667913 6.448500 3.443749 2.166612 2.189795 1.095606 8.227019 8.227024 6.837065 4.812654 4.357893 2.507755 2.504708 0.000000 1.2969807 0.6013460 0.4119490 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4751 LenP2D= 16837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -611.547680071392 -611.505830152536 0.041849918856 -611.673550080939 -0.167719928403 -611.697983171452 -0.024433090513 -611.747060143574 -0.049076972123 -611.751439501791 -0.004379358217 -611.751738170043 -0.000298668251 -611.751819155950 -0.000080985908 -611.751828770790 -0.000009614840 -611.751798228995 0.000030541795 -611.751797893586 0.000000335409 -611.751798510035 -0.000000616450 -611.751798539177 -0.000000029142 -611.751798554936 -0.000000015759 -611.751798556824 -0.000000001888 -611.751798556860 -0.000000000037 -611.751798556886 -0.000000000026 -611.751798556879 0.000000000007 -611.751798557 18 6.094424561660e+02 -3.048329203028e+03 1.015958405174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.78131237e-01 -1.94604317e+00 1.02085118e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012204532 -0.003477081 0.000005759 0.014620565 0.075134279 0.000003634 -0.005256309 0.001609547 0.000006122 -0.006087166 -0.000228914 -0.000004590 -0.000426289 0.012321947 0.000003122 0.010603883 -0.007078678 0.000001008 -0.007575740 0.000134595 0.000016525 -0.009301972 -0.004822821 0.000000233 0.012015752 -0.003937833 -0.000003902 -0.004498968 -0.054215725 -0.000017876 -0.021744018 0.003940031 -0.000000725 -0.009355341 -0.016620247 0.000000991 0.019432939 0.001914291 -0.000001508 0.010843209 0.015449205 0.000000195 0.000234916 -0.005788234 0.001011660 0.000237275 -0.005785929 -0.001023088 -0.001496270 -0.004985200 0.000001007 0.001930782 -0.002386953 0.000001319 0.000441346 0.000270594 0.000000337 0.002742728 -0.003844865 -0.000000409 0.000779128 0.003368497 0.000000782 0.004064078 -0.000970506 -0.000000597 0.075134279 0.013163206 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.759147498909 -611.759216718307 -0.000069219397 -611.759171043139 0.000045675168 -611.759277195253 -0.000106152115 -611.759280245822 -0.000003050568 -611.759258787623 0.000021458198 -611.759258662447 0.000000125176 -611.759258941853 -0.000000279405 -611.759259025429 -0.000000083576 -611.759259048347 -0.000000022918 -611.759259051112 -0.000000002765 -611.759259051161 -0.000000000049 -611.759259051162 -0.000000000002 -611.759259051 13 6.087760252615e+02 -3.031465378321e+03 1.007941709547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804937 -18.760610 -10.029053 -9.976175 -9.945574 -9.939571 -9.936958 -9.936842 -9.934785 -9.933874 -9.922692 -9.921745 -9.920868 -9.915239 -1.003108 -0.941688 -0.817997 -0.771897 -0.728944 -0.705334 -0.678720 -0.660601 -0.592305 -0.574385 -0.563561 -0.514386 -0.484402 -0.478216 -0.447867 -0.445687 -0.440577 -0.424542 -0.395270 -0.387386 -0.375825 -0.374382 -0.372635 -0.358077 -0.354684 -0.317707 -0.315408 -0.312714 -0.308744 -0.274080 -0.253607 -0.239105 -0.228449 -0.216094 -0.103838 -0.061647 -0.050391 -0.000488 0.033617 0.040580 0.078920 0.093499 0.104797 0.115785 0.122349 0.123058 0.131951 0.138020 0.146337 0.164203 0.172148 0.188478 0.191159 0.201255 0.213558 0.223941 0.230661 0.235000 0.250277 0.261675 0.266848 0.282182 0.285204 0.285345 0.296669 0.315955 0.322598 0.324473 0.338023 0.343244 0.349207 0.359955 0.362353 0.363543 0.371584 0.386480 0.394738 0.399616 0.405701 0.424117 0.436314 0.441296 0.443001 0.457966 0.460445 0.472980 0.500643 0.503299 0.525449 0.568997 0.569021 0.581150 0.610810 0.614668 0.638803 0.662135 0.699811 0.715039 0.751115 0.753819 0.775584 0.796967 0.804239 0.804733 0.830127 0.855175 0.902186 0.926736 0.938473 0.944821 0.975064 0.985062 1.005075 1.025867 1.078669 1.082820 1.115808 1.155040 1.156980 1.182726 1.206236 1.234156 1.257071 1.324294 1.398512 1.450241 1.656531 1.748949 22.238560 22.457660 22.499530 22.537684 22.560489 22.572452 22.607620 22.663745 22.680161 22.717730 22.753876 22.790558 41.498783 41.559277 29.116303 29.116825 15.955798 15.957251 15.952688 15.953299 15.950946 15.953713 15.954554 15.954833 15.954199 15.955963 15.955703 15.954078 2.445114 2.713256 1.531396 1.579272 1.650411 1.667810 1.666941 1.713394 1.601657 1.552006 1.458950 1.608625 1.599301 1.366966 1.101486 1.346077 1.480572 1.362137 1.335607 1.479592 1.872467 1.181302 1.622064 1.275270 1.659144 1.667363 1.608468 2.020030 1.079513 1.239361 2.224022 1.294118 2.423288 1.274880 1.613478 1.452995 1.688951 1.725027 2.056119 1.795069 1.203424 1.203530 1.305631 1.554722 1.302962 1.865894 1.792396 1.555185 1.211180 1.543179 1.176782 1.706284 1.345739 1.357161 1.503198 1.343185 1.089942 1.387675 1.330873 1.243947 1.732770 1.910823 1.952031 1.320206 1.592676 1.266740 2.017749 1.412935 1.949907 1.867290 1.843695 1.856071 2.108680 1.409341 1.856164 1.433770 1.778025 1.448736 2.005624 2.462013 2.009946 2.283497 1.475306 1.465668 2.054024 2.350816 2.329098 1.541932 2.774653 1.551052 2.378101 2.466939 2.754588 2.648899 2.685334 2.780010 2.498943 2.563528 2.269603 2.674733 2.634792 2.404989 2.398202 2.668151 2.585986 2.727335 2.837954 2.801787 2.802306 2.935349 2.960494 2.923766 2.815676 2.854633 2.586705 3.086392 2.668183 2.846909 2.945697 2.966849 3.011334 2.779668 2.752728 2.798944 2.879929 2.884944 5.064899 5.328643 57.412167 57.407161 57.398833 57.405429 57.398599 57.400813 57.409731 57.402137 57.402057 57.397389 57.388681 57.384463 105.847993 105.840131 6.087760252615D+02 PT415.300S Mon Mar 5 19:19:44 2018 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 O O C C C C C C C C C C C C H H H H H H H H -0.220345 -0.194268 -0.131382 0.323569 0.253138 0.421784 -0.431670 -0.422593 -0.456683 0.162698 -0.396006 -0.435933 -0.235806 -0.236878 0.245728 0.245718 0.250621 0.247288 0.290591 0.246509 0.238689 0.235234 0.00000 -9.93957 -9.93696 -9.93684 -9.93478 -9.93387 -9.92269 -9.92175 -9.92087 -9.91524 -1.00311 -0.94169 -0.81800 -0.77190 -0.72894 -0.70533 -0.67872 -0.66060 -0.59230 -0.57439 -0.56356 -0.51439 -0.48440 -0.47822 -0.44787 -0.44569 -0.44058 -0.42454 -0.39527 -0.38739 -0.37582 -0.37438 -0.37264 -0.35808 -0.35468 -0.31771 -0.31541 -0.31271 -0.30874 -0.27408 -0.25361 -0.23911 -0.22845 -0.21609 -0.10384 -0.06165 -0.05039 -0.00049 0.03362 0.04058 0.07892 0.09350 0.10480 0.11578 0.12235 0.12306 0.13195 0.13802 0.14634 0.16420 0.17215 0.18848 0.19116 0.20125 0.21356 0.22394 0.23066 0.23500 0.25028 0.26168 0.26685 0.28218 0.28520 0.28534 0.29667 0.31595 0.32260 0.32447 0.33802 0.34324 0.34921 0.35995 0.36235 0.36354 0.37158 0.38648 0.39474 0.39962 0.40570 0.42412 0.43631 0.44130 0.44300 0.45797 0.46044 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-0.02430 0.00001 0.38396 0.45432 -0.64404 -0.40107 -0.15527 -0.00053 -0.43274 0.22421 0.24583 -0.28617 0.14075 0.00022 -0.20822 -0.23207 0.56150 -0.39366 -0.00044 0.69251 0.28909 -0.00018 0.61665 -0.33485 0.65888 0.00389 0.58552 -0.00009 -0.30183 0.00019 1.03590 0.84099 0.60197 1.11340 1.05779 -0.00161 -1.92136 0.00005 -0.44685 0.00031 -0.95904 0.10479 -0.30376 -0.18487 -0.00003 0.00022 0.07081 -1.80069 -0.21430 0.00003 -1.12434 -0.05370 1.00779 0.48685 1.14324 1.67890 -0.81789 1.64428 -0.52811 1.16333 0.83562 0.00090 -0.40236 0.30206 -0.98886 0.02012 -0.07621 0.00592 -0.70401 0.53834 -0.94508 0.30784 0.86873 -0.06070 -0.22444 -0.13197 -0.00021 -0.71148 -2.37043 -1.33769 0.96318 -0.66135 0.80503 -1.73745 -1.17311 1.66101 0.86699 -2.44923 0.06642 -0.03231 -0.05483 -0.09867 0.00562 -0.02694 0.03307 -0.06152 -0.01721 0.00623 -0.04640 0.09096 0.06397 -0.01688 -0.01124 0.00614 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13249 0.85919 0.96052 0.89509 1.12919 0.98852 1.27016 0.33289 0.19033 0.46657 1.13253 0.85914 0.97713 0.86064 1.29656 1.05558 1.02355 0.44640 0.20349 0.37061 1.17427 0.81378 0.74539 0.51297 0.92125 0.90368 0.80929 -0.01656 -0.01445 0.25109 1.17437 0.81384 0.75669 0.42460 0.89818 0.93844 0.75990 -0.09357 -0.18196 0.20646 1.17434 0.81374 0.75344 0.47435 0.91029 0.92535 0.77019 -0.11435 -0.17132 0.20304 1.17435 0.81382 0.75486 0.45156 0.92438 0.91092 0.77168 -0.15083 -0.28359 0.21014 1.17436 0.81412 0.74365 0.66202 0.92306 0.70626 0.98120 0.10563 0.08018 0.22738 1.17435 0.81408 0.74679 0.56500 0.92196 0.93022 0.77347 0.10062 0.14205 0.24332 1.17441 0.81398 0.75655 0.55996 0.93141 0.93060 0.73707 0.18596 0.12280 0.24079 1.17462 0.81380 0.80043 0.24454 0.81448 0.88995 0.74373 0.13899 0.05939 0.15809 1.17437 0.81399 0.75293 0.57095 0.93246 0.93881 0.74351 0.08138 0.15899 0.22886 1.17438 0.81400 0.75245 0.56174 0.91294 0.94300 0.75650 0.08204 0.18816 0.24905 1.17443 0.81411 0.75640 0.53598 0.92651 0.93155 0.74072 0.00731 0.10221 0.24333 1.17442 0.81414 0.75534 0.53602 0.94276 0.91248 0.74775 0.14647 -0.03579 0.24197 0.50822 0.24659 0.50822 0.24660 0.51407 0.24113 0.51464 0.24080 0.50867 0.19745 0.51533 0.24115 0.51502 0.24983 0.51536 0.25240 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 O O C C C C C C C C C C C C H H H H H H H H -0.224947 -0.225626 -0.100710 0.303044 0.260922 0.422707 -0.417863 -0.411862 -0.453525 0.161973 -0.396252 -0.434264 -0.232551 -0.235569 0.245188 0.245186 0.244800 0.244560 0.293880 0.243514 0.235156 0.232236 0.00000 9.66522493e-01 -2.02329555e+00 1.53131313e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4567 -5.1427 0.0004 5.6993 -73.8405 -78.1263 -82.9939 13.3574 -0.0011 0.0005 4.4797 0.1939 -4.6736 13.3574 -0.0011 0.0005 42.7371 -33.9704 -0.0216 24.5034 -33.9258 -0.0054 -13.7454 3.8144 -0.0057 -0.0004 -2113.5518 -1053.0250 -94.2207 116.4191 0.0073 60.5980 0.0069 0.0119 0.0061 -528.1533 -403.1667 -209.9498 0.0027 0.0032 -3.9989 0 -611.7592591 7.634E-9 7.531E-4 3.330553,0.144175,-3.4747281,9.9309145,-0.0008387,0.0004006 C01 [X(C12H8O2)] 0.9665225 -2.0232956 0.0001531 @ 0.001132433 0.000441814 0.000011834 0.000139808 0.002147032 0.000017936 -0.000984352 0.000842795 0.000013148 -0.000343952 -0.000054701 -0.000001404 0.000419885 0.001966262 0.000004080 0.000870623 -0.000279022 -0.000001133 0.000165717 -0.000633282 0.000006078 0.000015587 -0.000213780 -0.000002317 -0.000766004 0.000191721 0.000000129 0.000699957 -0.003243938 -0.000047384 -0.001158371 -0.001152154 0.000000392 -0.001220107 -0.000613228 -0.000000293 0.001414972 -0.001394353 -0.000000069 -0.000383981 0.001832828 0.000000248 0.000039325 -0.000108363 -0.000058784 0.000037973 -0.000110948 0.000057580 0.000280609 0.000130031 0.000000224 -0.000114870 0.000051568 0.000000545 0.000176027 0.000084535 -0.000000487 0.000108066 0.000310808 -0.000000125 -0.000364606 0.000095283 -0.000000146 -0.000164741 -0.000290906 -0.000000052 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,9,8,7,6,4,5,3,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s4;s4;s6s8;s1s2s3;s5;s6;s11;s12s13;s7;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000264949 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:14,13,12,11,9,8,7,6,4,5,3,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s4;s4;s6s8;s1s2s3;s5;s6;s11;s12s13;s7;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8442.inp" -scrdir="/scratch/" chk=000264949-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 000264949 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.003249 0.000753 0.007102 0.002424 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.946905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.9883772206 156 368 156 48 48 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 22 22 22 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,9,8,7,6,4,5,3,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s4;s4;s6s8;s1s2s3;s5;s6;s11;s12s13;s7;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.339566 0.000000 2.357248 2.491473 0.000000 2.380029 3.573042 1.398528 0.000000 3.757744 3.211719 1.433875 2.476971 0.000000 4.767305 4.627301 2.457377 2.831578 1.450453 0.000000 1.484681 3.564134 2.372397 1.514612 3.747035 4.328663 0.000000 3.778047 4.881962 2.458781 1.421865 2.897079 2.480089 2.658184 0.000000 4.747371 5.280379 2.812327 2.422138 2.498717 1.438222 3.881719 1.399901 0.000000 1.438460 1.242370 1.489195 2.356953 2.634667 3.892662 2.385429 3.713205 4.283013 0.000000 4.530669 3.174497 2.527187 3.804685 1.434056 2.492703 4.889599 4.330778 3.805036 3.157315 0.000000 6.122723 5.647789 3.771488 4.266569 2.485304 1.434992 5.761206 3.791072 2.504462 5.111486 2.852426 0.000000 5.909641 4.522213 3.786771 4.927807 2.451446 2.847617 6.155764 5.153192 4.285742 4.552292 1.397612 2.453991 0.000000 6.594012 5.607120 4.278377 5.117460 2.846202 2.458075 6.526508 4.938061 3.777608 5.373183 2.461146 1.395976 1.433386 0.000000 2.104148 4.221990 3.131779 2.200105 4.443370 4.920709 1.104954 3.063454 4.341207 3.116320 5.595233 6.336731 6.834505 7.155148 0.000000 2.104144 4.221973 3.131729 2.200093 4.443352 4.920724 1.104957 3.063495 4.341246 3.116200 5.595197 6.336750 6.834482 7.155149 1.801579 0.000000 4.318770 5.768127 3.450947 2.195721 3.992508 3.474709 2.960046 1.095447 2.175304 4.550825 5.426223 4.677885 6.222295 5.912127 3.130006 3.130081 0.000000 5.788008 6.372287 3.908977 3.423053 3.481732 2.183317 4.807399 2.166263 1.096734 5.378529 4.673238 2.716261 4.909730 4.106677 5.172360 5.172420 2.507988 0.000000 4.267656 2.442106 2.761151 4.153772 2.181226 3.476926 4.951843 4.964406 4.676635 2.829271 1.094366 3.946719 2.178779 3.462379 5.662821 5.662761 6.043567 5.624245 0.000000 6.950099 6.678366 4.641894 4.892485 3.475837 2.186865 6.407058 4.121433 2.725262 6.053694 3.949158 1.096737 3.453677 2.170370 6.916653 6.916687 4.823556 2.475476 5.043432 0.000000 6.643888 4.958874 4.686104 5.913213 3.447599 3.942995 7.053419 6.227090 5.381177 5.230195 2.165078 3.436764 1.095536 2.187641 7.737187 7.737155 7.303273 5.985148 2.517480 4.347405 0.000000 7.686345 6.617158 5.373983 6.187309 3.941643 3.454265 7.612521 5.913611 4.667913 6.448501 3.443749 2.166612 2.189796 1.095606 8.227019 8.227024 6.837066 4.812655 4.357894 2.507755 2.504708 0.000000 C12H8O2 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 0 176.12719999999996 AuxInfo=1/0/N:14,13,12,11,9,8,7,6,4,5,3,10,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:22OO1C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s5;s1s4;s4;s6s8;s1s2s3;s5;s6;s11;s12s13;s7;s7;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2969807 0.6013459 0.4119490 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= 5050 NPrTT= 26424 LenC2= 4751 LenP2D= 16837. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 3.32D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -611.561281520064 -611.472022954448 0.089258565616 -611.674547798532 -0.202524844084 -611.701070953556 -0.026523155023 -611.751445646597 -0.050374693041 -611.758726115502 -0.007280468905 -611.759149162203 -0.000423046700 -611.759252795292 -0.000103633089 -611.759269558345 -0.000016763053 -611.759264611745 0.000004946600 -611.759263989981 0.000000621764 -611.759264914835 -0.000000924854 -611.759264921945 -0.000000007110 -611.759264942450 -0.000000020505 -611.759264945019 -0.000000002569 -611.759264945088 -0.000000000069 -611.759264945128 -0.000000000040 -611.759264945131 -0.000000000003 -611.759264945 18 6.087760087990e+02 -3.031465337921e+03 1.007941686956e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929923. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.51D-15 1.45D-09 XBig12= 5.22D+02 1.32D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.51D-15 1.45D-09 XBig12= 1.37D+02 2.08D+00. 66 vectors produced by pass 2 Test12= 7.51D-15 1.45D-09 XBig12= 9.20D-01 1.47D-01. 66 vectors produced by pass 3 Test12= 7.51D-15 1.45D-09 XBig12= 8.23D-04 3.78D-03. 55 vectors produced by pass 4 Test12= 7.51D-15 1.45D-09 XBig12= 1.68D-07 3.84D-05. 13 vectors produced by pass 5 Test12= 7.51D-15 1.45D-09 XBig12= 2.02D-11 5.91D-07. 2 vectors produced by pass 6 Test12= 7.51D-15 1.45D-09 XBig12= 2.97D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 334 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.804 16.025 156.682 0.003 0.001 55.167 390.194 44.862 380.089 0.007 0.006 83.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT884.700S Mon Mar 5 19:25:29 2018 -18.80494 -18.76061 -10.02905 -9.97618 -9.94557 -9.93957 -9.93696 -9.93684 -9.93479 -9.93387 -9.92269 -9.92174 -9.92087 -9.91524 -1.00311 -0.94169 -0.81800 -0.77190 -0.72894 -0.70533 -0.67872 -0.66060 -0.59231 -0.57439 -0.56356 -0.51439 -0.48440 -0.47822 -0.44787 -0.44569 -0.44058 -0.42454 -0.39527 -0.38739 -0.37582 -0.37438 -0.37264 -0.35808 -0.35468 -0.31771 -0.31541 -0.31271 -0.30874 -0.27408 -0.25361 -0.23911 -0.22845 -0.21609 -0.10384 -0.06165 -0.05039 -0.00049 0.03362 0.04058 0.07892 0.09350 0.10480 0.11578 0.12235 0.12306 0.13195 0.13802 0.14634 0.16420 0.17215 0.18848 0.19116 0.20125 0.21356 0.22394 0.23066 0.23500 0.25028 0.26168 0.26685 0.28218 0.28520 0.28535 0.29667 0.31595 0.32260 0.32447 0.33802 0.34325 0.34921 0.35996 0.36235 0.36354 0.37159 0.38648 0.39474 0.39962 0.40570 0.42412 0.43631 0.44130 0.44300 0.45797 0.46044 0.47298 0.50064 0.50330 0.52545 0.56900 0.56902 0.58115 0.61081 0.61467 0.63880 0.66214 0.69981 0.71504 0.75111 0.75382 0.77558 0.79697 0.80424 0.80474 0.83013 0.85518 0.90219 0.92674 0.93847 0.94482 0.97506 0.98506 1.00508 1.02587 1.07867 1.08283 1.11581 1.15504 1.15698 1.18272 1.20623 1.23416 1.25707 1.32429 1.39851 1.45024 1.65653 1.74895 22.23856 22.45766 22.49953 22.53768 22.56049 22.57245 22.60762 22.66374 22.68016 22.71773 22.75388 22.79056 41.49878 41.55928 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 O O C C C C C C C C C C C C H H H H H H H H -0.224947 -0.225626 -0.100721 0.303027 0.260944 0.422699 -0.417858 -0.411846 -0.453526 0.161981 -0.396264 -0.434259 -0.232550 -0.235571 0.245188 0.245186 0.244795 0.244561 0.293879 0.243515 0.235157 0.232238 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 O O C C C C C C C C C C C C -0.224947 -0.225626 -0.100721 0.303027 0.260944 0.422699 0.072516 -0.167051 -0.208965 0.161981 -0.102385 -0.190744 0.002606 -0.003334 0.00000 -9.80458394e-01 2.01657862e+00 1.53367822e-04 1.89803929e+02 1.60248242e+01 1.56681531e+02 2.69223884e-03 1.04829257e-03 5.51672704e+01 -6.0688 -0.0009 0.0004 0.0007 8.8550 12.5468 97.7017 116.9605 191.0651 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 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 97.6543 116.9571 191.0649 193.4613 213.6935 274.9699 358.1424 403.8754 416.0650 496.1201 496.5703 508.0870 541.9714 576.6267 622.1360 645.2336 689.4311 717.4251 736.7228 763.7931 785.0581 828.7332 835.3311 895.1916 900.4130 949.3165 967.0719 984.7210 992.5084 996.7696 1006.8540 1025.9024 1060.2483 1135.8177 1150.2297 1168.4804 1179.3216 1232.8453 1237.9937 1276.8862 1307.5984 1366.6331 1404.3205 1430.3774 1435.9347 1451.1443 1461.1709 1523.8635 1585.6061 1596.5525 1638.9877 1696.4314 3007.8138 3063.3637 3123.0759 3126.4760 3138.3831 3150.1514 3155.6503 3169.2325 5.4864 4.8877 4.4672 7.3169 3.3565 3.3373 6.6734 3.3123 6.7051 3.3108 5.9571 3.4701 5.4512 8.5104 3.6688 8.1197 7.2277 5.5083 5.9305 1.4041 2.5757 5.4210 1.4045 1.5503 7.5145 10.0648 1.3466 1.4600 4.8886 1.7302 1.3316 2.2075 4.0031 1.0766 1.3492 1.5447 1.1553 1.6672 2.4302 1.7615 1.7980 2.3372 4.7512 4.2005 3.2400 1.3640 1.6880 4.3874 8.0230 5.9142 7.2302 12.7099 1.0576 1.1065 1.0870 1.0872 1.0901 1.0976 1.0953 1.0996 0.0308 0.0394 0.0961 0.1613 0.0903 0.1487 0.5043 0.3183 0.6839 0.4801 0.8655 0.5278 0.9434 1.6672 0.8367 1.9917 2.0241 1.6704 1.8965 0.4826 0.9353 2.1936 0.5774 0.7320 3.5895 5.3441 0.7420 0.8341 2.8373 1.0128 0.7953 1.3689 2.6513 0.8183 1.0517 1.2426 0.9467 1.4930 2.1945 1.6921 1.8113 2.5718 5.5206 5.0636 3.9361 1.6923 2.1233 6.0028 11.8844 8.8820 11.4434 21.5509 5.6371 6.1181 6.2466 6.2612 6.3261 6.4171 6.4265 6.5071 4.5836 0.1780 4.5565 6.4317 1.3151 1.5473 0.0110 0.0080 0.6097 7.6352 0.0537 21.8115 2.0038 2.2423 1.6516 2.9376 2.0492 0.3324 0.1009 15.2471 39.3944 22.4646 74.1117 1.6413 86.0597 35.5247 0.0780 6.3739 26.5069 0.0386 0.6905 17.7233 50.6147 0.1050 6.7672 31.1445 5.2804 2.7368 10.3643 7.6312 13.7314 1.2606 3.6064 5.1434 4.3504 2.8911 14.3546 27.9412 18.9394 6.1341 8.9721 323.7910 26.3817 9.7742 1.0304 2.4032 15.3841 21.9080 14.2613 19.9328 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.17 0.00 0.00 0.34 0.00 0.00 0.03 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 -0.26 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 0.08 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 -0.21 0.00 0.00 -0.12 -0.16 -0.07 -0.38 0.16 0.07 -0.38 0.00 0.00 0.05 0.00 0.00 0.28 0.00 0.00 -0.15 0.00 0.00 0.13 0.00 0.00 -0.37 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 0.10 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 -0.19 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.28 0.00 0.00 0.24 0.00 0.00 -0.08 0.00 0.00 0.23 0.11 -0.07 0.09 -0.11 0.07 0.09 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.14 0.00 0.00 0.43 0.00 0.00 0.23 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 0.16 0.00 0.00 -0.14 0.00 0.00 -0.19 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 -0.15 0.00 0.00 -0.09 -0.12 -0.25 -0.32 0.12 0.25 -0.32 0.00 0.00 -0.41 0.00 0.00 -0.09 0.00 0.00 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