Gaussian 09 GINC-KIMIK2097 CBGUSER 000145708 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 163.12680319999998 0 1 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7866.inp" -scrdir="/scratch/" chk=000145708.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 3 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 8 5 6 7 4 5 14 15 6 16 17 8 9 10 11 12 13 18 12 19 13 20 21 22 1.3386 1.3697 1.3696 1.3965 1.5534 1.4998 1.0949 1.0949 1.4999 1.0949 1.0948 1.3842 1.3841 1.4073 1.4072 1.4048 1.4049 1.0851 1.4087 1.0869 1.4089 1.0868 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 6 4 4 4 5 5 14 3 3 3 6 6 16 2 2 3 2 2 4 2 2 10 1 1 5 6 6 13 7 7 12 7 7 13 8 8 10 9 9 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 7 5 14 15 14 15 15 6 16 17 16 17 17 3 8 8 4 9 9 10 11 11 5 12 12 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 110.4983 124.7484 124.7534 103.4495 110.8033 110.806 111.1106 111.119 109.4526 103.4363 110.7945 110.8024 111.1208 111.1285 109.4576 111.3033 119.1484 129.5483 111.3127 119.1448 129.5425 116.1344 116.138 127.7276 120.9282 120.3222 118.7496 118.7579 121.0114 120.2308 120.0139 120.5201 119.466 120.0095 120.5272 119.4634 121.2054 119.42 119.3747 121.1964 119.4503 119.3533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 7 7 5 5 7 7 5 5 6 6 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 16 16 17 17 2 2 3 3 2 2 4 4 2 2 11 11 2 2 10 10 1 1 5 5 6 6 18 18 7 7 19 19 7 7 20 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 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 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 3 8 3 8 4 9 4 9 10 11 10 11 6 16 17 6 16 17 6 16 17 2 8 2 8 2 8 2 9 2 9 2 9 1 12 1 12 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 22 0.0073 -179.996 179.9978 -0.0055 0.016 179.9861 -179.9745 -0.0045 0.0099 -179.985 179.9992 0.0042 0.0324 -119.1122 119.1898 -119.112 121.7434 0.0454 119.1879 0.0433 -121.6546 -0.0259 179.9779 118.9065 -61.0897 -118.9655 61.0383 -0.031 -179.997 118.8884 -61.0776 -118.9634 61.0706 179.995 0.0002 -0.009 179.9962 -0.0001 -179.988 179.9636 -0.0243 -0.0093 -179.9985 179.985 -0.0042 0.0006 179.9993 -179.9937 0.005 -179.9948 0.0039 0.0 179.9987 0.0047 -179.9975 179.9927 -0.0095 0.0048 -179.9939 179.9941 -0.0046 -0.0049 179.9972 179.9964 -0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4656 NPrTT= 24171 LenC2= 4452 LenP2D= 16025. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.26D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00543 0.01526 0.01596 0.01867 0.01981 0.01982 0.01999 0.02000 0.02003 0.02004 0.02078 0.02117 0.02169 0.02175 0.02349 0.03926 0.04036 0.05633 0.05953 0.08316 0.08343 0.08480 0.10666 0.14071 0.16000 0.16001 0.16005 0.16009 0.19303 0.22149 0.22593 0.22827 0.23624 0.24844 0.24978 0.25150 0.26926 0.30910 0.32660 0.34256 0.34257 0.34262 0.34280 0.35143 0.35156 0.35180 0.35210 0.35399 0.37610 0.40902 0.41593 0.41845 0.43078 0.44561 0.45171 0.45754 0.47305 0.48459 0.49473 0.50440 RFO step: Lambda=-6.93725409D-06. 1 2 0.00082613 0.00000045 0.00000044 0.00000034 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 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2.67202 2.69486 2.69713 2.70432 2.98689 2.87862 2.08898 2.08897 2.89030 2.09019 2.09018 2.62073 2.63799 2.71562 2.71325 2.70092 2.71969 2.07094 2.64922 2.07070 2.65078 2.07173 2.06907 2.07203 1.95265 2.16906 2.16147 1.82344 1.94750 1.94757 1.94387 1.94398 1.85956 1.83706 1.93972 1.93978 1.94412 1.94423 1.86070 1.91318 2.03427 2.33574 1.89845 2.06920 2.31554 2.03181 2.03037 2.22100 2.10041 2.05453 2.12824 2.07476 2.12221 2.08621 2.09907 2.09608 2.08804 2.09477 2.09261 2.09581 2.10391 2.06661 2.11266 2.13580 2.06853 2.07885 0.00011 -3.14154 -3.14148 0.00006 0.00011 -3.14151 -3.14149 0.00007 -0.00006 3.14153 3.14154 -0.00006 0.00032 -2.10654 2.10734 -2.10211 2.07422 0.00491 2.10291 -0.00395 -2.07325 -0.00027 3.14139 2.10459 -1.03694 -2.10526 1.03639 -0.00027 3.14136 2.10370 -1.03785 -2.10437 1.03726 3.14158 -0.00002 -0.00008 3.14150 -0.00004 3.14157 3.14151 -0.00006 0.00001 -3.14158 -3.14157 0.00001 0.00001 -3.14158 -3.14159 0.00001 3.14156 -0.00002 -0.00002 3.14159 0.00000 -3.14159 3.14157 -0.00001 0.00002 -3.14158 -3.14156 0.00002 0.00002 -3.14158 -3.14158 0.00001 0.00081 -0.00035 -0.00087 -0.00064 -0.00063 -0.00024 -0.00010 -0.00010 -0.00026 -0.00012 -0.00012 -0.00004 -0.00007 -0.00026 -0.00026 -0.00031 -0.00023 -0.00009 0.00014 -0.00010 0.00016 -0.00008 -0.00013 -0.00016 -0.00033 0.00015 0.00019 -0.00010 0.00001 0.00001 0.00002 0.00002 0.00005 -0.00017 0.00004 0.00004 0.00003 0.00002 0.00005 0.00021 -0.00024 0.00003 0.00040 -0.00003 -0.00037 0.00022 0.00012 -0.00034 -0.00011 -0.00009 0.00021 0.00007 -0.00004 -0.00003 -0.00021 0.00002 0.00019 -0.00013 0.00004 0.00010 -0.00013 0.00001 0.00012 -0.00021 0.00009 0.00012 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 0.00005 -0.00005 0.00004 0.00009 -0.00002 -0.00004 0.00002 -0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 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 0.00210 0.00050 0.00030 -0.00048 -0.00080 -0.00063 0.00002 0.00002 -0.00040 0.00005 0.00005 -0.00059 -0.00030 0.00005 0.00010 -0.00023 0.00006 -0.00006 -0.00012 -0.00004 -0.00029 -0.00007 -0.00019 -0.00003 -0.00003 0.00012 -0.00009 0.00030 0.00032 0.00032 -0.00024 -0.00024 -0.00044 0.00030 0.00025 0.00024 -0.00014 -0.00015 -0.00048 -0.00027 -0.00090 0.00117 -0.00031 -0.00004 0.00035 0.00028 0.00010 -0.00039 -0.00018 -0.00104 0.00121 0.00011 0.00035 -0.00046 -0.00010 -0.00046 0.00056 0.00002 -0.00041 0.00038 -0.00061 -0.00055 0.00116 -0.00011 -0.00045 0.00056 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00016 0.00013 -0.00008 -0.00023 0.00006 0.00005 -0.00009 0.00019 0.00001 0.00001 0.00045 0.00045 -0.00043 -0.00043 0.00001 -0.00001 0.00041 0.00040 -0.00039 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00053 -0.00103 -0.00205 -0.00125 -0.00145 -0.00011 -0.00026 -0.00026 -0.00038 -0.00035 -0.00035 0.00032 0.00009 -0.00050 -0.00052 -0.00035 -0.00028 -0.00018 0.00050 -0.00021 0.00070 -0.00013 -0.00023 -0.00041 -0.00143 0.00067 0.00076 -0.00029 -0.00032 -0.00034 -0.00003 -0.00005 0.00099 -0.00083 -0.00009 -0.00009 -0.00019 -0.00021 0.00136 0.00092 -0.00081 -0.00011 0.00164 -0.00041 -0.00122 0.00063 0.00027 -0.00090 -0.00045 0.00009 0.00036 0.00032 -0.00043 0.00010 -0.00090 0.00019 0.00071 -0.00048 0.00027 0.00021 0.00005 0.00007 -0.00012 -0.00047 0.00043 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00076 -0.00083 0.00036 0.00115 -0.00044 -0.00044 0.00035 -0.00125 0.00002 0.00003 -0.00056 -0.00055 0.00063 0.00064 0.00002 0.00005 -0.00070 -0.00067 0.00075 0.00078 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00263 -0.00053 -0.00175 -0.00173 -0.00225 -0.00074 -0.00024 -0.00024 -0.00078 -0.00030 -0.00030 -0.00027 -0.00021 -0.00046 -0.00042 -0.00059 -0.00022 -0.00024 0.00037 -0.00025 0.00041 -0.00020 -0.00042 -0.00043 -0.00145 0.00078 0.00067 0.00001 0.00000 -0.00002 -0.00027 -0.00029 0.00054 -0.00053 0.00016 0.00015 -0.00034 -0.00036 0.00088 0.00065 -0.00171 0.00106 0.00132 -0.00045 -0.00087 0.00091 0.00038 -0.00129 -0.00063 -0.00095 0.00157 0.00043 -0.00007 -0.00036 -0.00100 -0.00027 0.00127 -0.00045 -0.00014 0.00060 -0.00056 -0.00048 0.00104 -0.00058 -0.00002 0.00060 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00004 0.00060 -0.00070 0.00028 0.00092 -0.00038 -0.00039 0.00025 -0.00105 0.00003 0.00004 -0.00011 -0.00010 0.00020 0.00021 0.00003 0.00005 -0.00029 -0.00027 0.00036 0.00038 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 2.67465 2.69434 2.69538 2.70259 2.98464 2.87788 2.08874 2.08873 2.88953 2.08988 2.08987 2.62046 2.63778 2.71516 2.71283 2.70033 2.71947 2.07070 2.64959 2.07045 2.65119 2.07154 2.06865 2.07159 1.95120 2.16985 2.16214 1.82345 1.94750 1.94756 1.94360 1.94369 1.86010 1.83654 1.93988 1.93994 1.94378 1.94387 1.86158 1.91383 2.03256 2.33680 1.89977 2.06875 2.31467 2.03272 2.03075 2.21971 2.09978 2.05358 2.12982 2.07519 2.12214 2.08585 2.09807 2.09581 2.08931 2.09431 2.09247 2.09640 2.10336 2.06613 2.11370 2.13522 2.06851 2.07945 0.00009 -3.14156 -3.14149 0.00004 0.00010 -3.14154 -3.14150 0.00004 -0.00004 3.14154 3.14156 -0.00004 0.00028 -2.10594 2.10664 -2.10183 2.07514 0.00453 2.10253 -0.00369 -2.07430 -0.00024 3.14143 2.10448 -1.03704 -2.10506 1.03661 -0.00024 3.14141 2.10341 -1.03812 -2.10401 1.03764 -3.14159 -0.00001 -0.00007 3.14150 -0.00002 3.14159 3.14152 -0.00006 0.00001 -3.14158 -3.14157 0.00002 0.00000 -3.14159 3.14159 0.00000 3.14156 -0.00002 -0.00001 3.14159 -0.00002 3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00002 -3.14158 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000872 0.000176 0.003528 0.000826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.252246e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 2 3 3 3 3 4 4 4 5 6 7 7 8 9 9 10 10 11 11 12 13 8 5 6 7 4 5 14 15 6 16 17 8 9 10 11 12 13 18 12 19 13 20 21 22 1.414 1.4261 1.4273 1.4311 1.5806 1.5233 1.1054 1.1054 1.5295 1.1061 1.1061 1.3868 1.396 1.437 1.4358 1.4293 1.4392 1.0959 1.4019 1.0958 1.4027 1.0963 1.0949 1.0965 -DE/DX = 0.0008|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 A41 A42 5 5 6 4 4 4 5 5 14 3 3 3 6 6 16 2 2 3 2 2 4 2 2 10 1 1 5 6 6 13 7 7 12 7 7 13 8 8 10 9 9 11 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 7 7 5 14 15 14 15 15 6 16 17 16 17 17 3 8 8 4 9 9 10 11 11 5 12 12 13 18 18 12 19 19 13 20 20 10 21 21 11 22 22 111.8788 124.2781 123.8431 104.4755 111.5837 111.5878 111.3754 111.3816 106.5451 105.2559 111.138 111.1414 111.3899 111.3962 106.6105 109.617 116.5551 133.8279 108.7729 118.5565 132.6705 116.4143 116.3318 127.2539 120.3445 117.716 121.9394 118.8749 121.5939 119.5313 120.2678 120.0964 119.6358 120.0214 119.8976 120.081 120.5453 118.4079 121.0468 122.3722 118.5182 119.1095 -DE/DX = -0.0003|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 6 6 7 7 5 5 7 7 5 5 6 6 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 16 16 17 17 2 2 3 3 2 2 4 4 2 2 11 11 2 2 10 10 1 1 5 5 6 6 18 18 7 7 19 19 7 7 20 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 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 5 5 5 5 6 6 6 6 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 3 8 3 8 4 9 4 9 10 11 10 11 6 16 17 6 16 17 6 16 17 2 8 2 8 2 8 2 9 2 9 2 9 1 12 1 12 13 18 13 18 12 19 12 19 13 20 13 20 10 21 10 21 11 22 11 22 8 21 8 21 9 22 9 0.0061 -179.9968 -179.9934 0.0036 0.0063 -179.9955 -179.9942 0.0041 -0.0033 179.9963 179.9972 -0.0032 0.0181 -120.696 120.7417 -120.442 118.8438 0.2815 120.488 -0.2261 -118.7884 -0.0152 179.9884 120.584 -59.4124 -120.6227 59.381 -0.0154 179.9867 120.5333 -59.4646 -120.5716 59.4305 -180.0005 -0.0013 -0.0044 179.9948 -0.0023 179.9987 179.9954 -0.0036 0.0007 -179.9995 -179.9989 0.0008 0.0006 -179.9991 180.0002 0.0005 179.9981 -0.0011 -0.0011 179.9996 -0.0001 180.0001 179.999 -0.0009 0.0014 -179.9993 -179.9984 0.0009 0.001 -179.9992 -179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.12680319999998 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.605715 0.000000 3.027201 2.370341 0.000000 4.473461 2.370435 1.553419 0.000000 2.369088 1.369748 1.499849 2.397179 0.000000 4.618409 1.369644 2.397005 1.499904 2.250790 0.000000 4.179181 1.396506 3.718009 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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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.13091 0.86137 1.02328 0.90539 1.16560 1.38844 1.39402 0.33600 0.46575 0.49376 1.17419 0.81349 0.75975 0.39662 0.94616 0.95584 0.79641 0.10728 -0.00665 0.21440 1.17421 0.81418 0.72391 0.63351 0.88378 0.87409 0.94096 0.12361 0.11386 0.25582 1.17421 0.81417 0.72342 0.63796 0.85822 0.90431 0.93772 0.11139 0.14036 0.25291 1.17427 0.81372 0.75610 0.35015 0.94019 0.91382 0.79038 -0.04237 -0.04111 0.22772 1.17432 0.81370 0.76230 0.32570 0.95167 0.90979 0.76347 -0.11948 -0.13417 0.19683 1.17425 0.81379 0.76048 0.35434 0.94159 0.93024 0.78787 -0.14202 -0.32532 0.18866 1.17434 0.81388 0.77369 0.28493 0.74270 0.94814 0.86478 0.04880 -0.00898 0.18270 1.17431 0.81404 0.74836 0.54990 0.94255 0.92867 0.77738 0.11666 0.13866 0.24354 1.17435 0.81403 0.75011 0.54533 0.91039 0.94504 0.77070 0.08709 0.17334 0.25131 1.17434 0.81403 0.74987 0.54852 0.91599 0.94188 0.77124 0.06619 0.22092 0.25485 1.17433 0.81412 0.75024 0.53579 0.94489 0.91185 0.78047 0.13232 0.08548 0.26472 1.17440 0.81413 0.75627 0.50574 0.94243 0.91785 0.75442 0.14615 -0.03004 0.24998 0.51537 0.23606 0.51537 0.23610 0.51571 0.24302 0.51574 0.24298 0.52127 0.23226 0.51878 0.23648 0.51989 0.23611 0.51477 0.23824 0.52019 0.25197 1.4528 -0.4686 -0.0006 1.5265 -75.1257 -63.6438 -77.1102 -1.9274 -0.0020 -0.0004 -3.1658 8.3161 -5.1503 -1.9274 -0.0020 -0.0004 29.4044 12.5916 0.0002 -3.5047 11.2186 -0.0047 -9.2617 -6.4514 -0.0015 0.0003 -1542.9418 -982.1136 -95.1962 -24.0064 -0.0133 -1.7897 -0.0154 0.0111 -0.0004 -397.0390 -292.4588 -194.5182 -0.0045 0.0063 3.3339 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.12680319999998 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.705388 0.000000 3.158378 2.410957 0.000000 4.621434 2.404458 1.580592 0.000000 2.429806 1.426059 1.523300 2.454060 0.000000 4.793514 1.427258 2.471804 1.529483 2.363818 0.000000 4.265615 1.431062 3.791747 3.785683 2.525937 2.521909 0.000000 1.413973 2.392749 2.677616 3.833120 1.386833 3.636592 2.852633 0.000000 6.070456 2.427058 3.856177 2.679979 3.660002 1.395962 2.891797 4.811940 0.000000 3.726071 2.437772 4.375215 4.812326 2.875567 3.784501 1.437042 2.458611 4.322308 0.000000 5.695692 2.435621 4.816871 4.368287 3.784230 2.864600 1.435792 4.281739 2.490133 2.573832 0.000000 2.433507 2.781185 3.945964 4.826774 2.462379 4.203327 2.461973 1.429265 5.091404 1.401905 3.823171 0.000000 6.427468 2.773222 4.824223 3.933112 4.193147 2.441381 2.458556 5.047198 1.439196 3.821925 1.402734 4.913055 0.000000 3.227201 3.170984 1.105442 2.237357 2.184020 3.237537 4.484927 3.056937 4.573712 4.950321 5.535913 4.379630 5.554335 0.000000 3.226883 3.171293 1.105435 2.237403 2.184093 3.237893 4.485280 3.056873 4.574173 4.950562 5.536369 4.379696 5.554837 1.771994 0.000000 5.253663 3.165992 2.232171 1.106080 3.219320 2.190142 4.480793 4.551307 3.054326 5.532358 4.946417 5.556526 4.370655 2.972823 2.386188 0.000000 5.254094 3.166302 2.232210 1.106074 3.219671 2.190216 4.481141 4.551753 3.054245 5.532805 4.946649 5.557016 4.370713 2.386179 2.972591 1.773773 0.000000 6.972943 3.437788 4.442370 3.012817 4.543147 2.180053 3.987055 5.782537 1.095894 5.418201 3.468035 6.159380 2.197061 5.095010 5.095465 3.143265 3.142974 0.000000 4.597055 3.442739 5.469936 5.843580 3.971058 4.705039 2.201148 3.449144 5.025630 1.095769 2.862312 2.164548 4.247288 6.030641 6.030906 6.542287 6.542739 6.106671 0.000000 6.378421 3.440214 5.847722 5.463405 4.705482 3.960630 2.198320 4.984027 3.478127 2.858713 1.096315 4.243721 2.170523 6.545077 6.545543 6.027380 6.027634 4.361620 2.712387 0.000000 2.623715 3.875488 4.842203 5.855738 3.432528 5.295827 3.462649 2.174996 6.174937 2.178856 4.741560 1.094903 5.919932 5.172351 5.172344 6.569256 6.569779 7.248134 2.508471 4.997289 0.000000 7.515179 3.869663 5.864137 4.847431 5.288642 3.425000 3.448395 6.127316 2.186405 4.724568 2.160181 5.908432 1.096470 6.578676 6.579213 5.184384 5.184371 2.502878 4.979291 2.485662 6.875035 0.000000 1.3608260 0.7724965 0.4958310 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= 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 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= 4656 NPrTT= 24171 LenC2= 4443 LenP2D= 15905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.32D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 22 MxSgA2= 22. 1 Closed 1 0 1 -561.611142401154 -561.659921024959 -0.048778623805 -561.764865226344 -0.104944201385 -561.572092021523 0.192773204821 -561.780131550889 -0.208039529366 -561.799170725995 -0.019039175105 -561.799420859089 -0.000250133094 -561.799438838399 -0.000017979311 -561.799441596755 -0.000002758355 -561.799452286466 -0.000010689711 -561.799452354086 -0.000000067620 -561.799452446589 -0.000000092503 -561.799452517416 -0.000000070827 -561.799452523315 -0.000000005899 -561.799452523804 -0.000000000489 -561.799452523846 -0.000000000042 -561.799452523858 -0.000000000012 -561.799452524 17 5.599900873005e+02 -2.791292497970e+03 9.293090550229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.71557905e-01 -1.84364582e-01 -2.32869161e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 9 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.050532748 -0.018356349 -0.000004549 -0.001369940 0.013854697 0.000005575 -0.000013452 -0.005192741 -0.000009664 -0.003519736 -0.002761001 -0.000024815 -0.051628011 -0.013465462 0.000002178 0.042895927 -0.026664217 -0.000030168 0.004182705 0.011804617 0.000007236 0.047968785 0.009523526 0.000000414 0.003752146 -0.014501692 -0.000002999 -0.019994642 0.007134309 -0.000012237 0.022485915 0.002435091 -0.000000275 0.005207994 0.021435115 0.000005000 -0.001864725 0.022928140 0.000012106 -0.006156938 -0.004241951 0.002298034 -0.006155113 -0.004234810 -0.002281455 0.003675968 -0.006072635 -0.002643401 0.003686237 -0.006108298 0.002678106 0.005675482 -0.004797524 0.000002255 0.000181974 0.005840488 0.000002516 0.001363226 0.006353135 -0.000002406 -0.005387775 0.002832464 0.000000072 0.005546720 0.002255095 -0.000001521 0.051628011 0.014419159 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -561.815888629253 -561.815964220882 -0.000075591629 -561.815963923567 0.000000297315 -561.815988542980 -0.000024619413 -561.815989525282 -0.000000982301 -561.815989672261 -0.000000146979 -561.815989689360 -0.000000017099 -561.815989690206 -0.000000000846 -561.815989690320 -0.000000000115 -561.815989690333 -0.000000000012 -561.815989690335 -0.000000000002 -561.815989690 11 5.589580776624e+02 -2.760481564521e+03 9.145478820841e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 2818572288 MDV= 2757694060 LenX= 2757694060 LenY= 2757671715 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= 11026 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 O O O O O O O O O O O O O O O O O O O O O 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 -24.268669 -9.984540 -9.921818 -9.920454 -9.918314 -9.917616 -9.915866 -9.914252 -9.912906 -9.912083 -9.910753 -9.908524 -9.908499 -1.095319 -0.815460 -0.753412 -0.747552 -0.676837 -0.668729 -0.656496 -0.591926 -0.564131 -0.545344 -0.527266 -0.477536 -0.465411 -0.441403 -0.423056 -0.416931 -0.396248 -0.390127 -0.382687 -0.380844 -0.360819 -0.341832 -0.334597 -0.331459 -0.322085 -0.312742 -0.307306 -0.294739 -0.280074 -0.253110 -0.221890 -0.189965 -0.070124 -0.043095 -0.013230 0.046399 0.046558 0.089840 0.095372 0.106897 0.117562 0.117716 0.125770 0.134354 0.140992 0.164224 0.167564 0.173754 0.185678 0.204933 0.217004 0.221537 0.229787 0.242193 0.253408 0.256562 0.267537 0.280143 0.288014 0.295294 0.311814 0.316325 0.323438 0.337601 0.338136 0.341443 0.344898 0.354605 0.360403 0.368943 0.375663 0.381603 0.394817 0.408923 0.410198 0.427124 0.431890 0.442147 0.458647 0.464761 0.473617 0.512228 0.515477 0.515816 0.537580 0.542785 0.561773 0.569900 0.598831 0.607014 0.633606 0.660386 0.715852 0.723155 0.752832 0.764222 0.804426 0.813101 0.895092 0.928595 0.936776 0.943029 0.954123 0.957005 0.987033 0.991847 1.009644 1.031587 1.047125 1.113268 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1.336552 1.742586 2.019401 2.205737 1.492541 2.362181 1.520856 2.146997 1.859116 1.185164 1.483345 2.440362 1.585629 2.481400 1.967344 2.288314 2.411090 1.543731 2.485725 2.480013 3.281836 2.876369 2.546220 2.412519 2.035413 2.444814 2.424186 2.389571 2.996407 3.341161 3.070279 3.035566 3.019948 2.971123 3.013059 2.987408 2.956525 2.893885 2.518279 2.724517 2.914558 2.790565 2.642943 2.705761 2.986481 2.940001 3.024869 2.890626 2.846309 2.874776 2.869227 6.415717 57.411084 57.407740 57.408960 57.404941 57.404617 57.408607 57.403471 57.404349 57.384503 57.395525 57.393013 57.383059 135.434877 5.589580776624D+02 PT440.500S 2017-07-21T14:01:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 F C C C C C C C C C C C C H H H H H H H H H -0.164532 -0.157505 -0.537931 -0.554657 0.117123 0.355860 0.516121 0.175006 -0.434056 -0.421697 -0.457830 -0.394229 -0.231343 0.248562 0.248536 0.241269 0.241273 0.246462 0.244744 0.243997 0.246990 0.227836 0.00000 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F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 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 1.13098 0.86134 1.02516 0.91587 1.13121 1.39010 1.39551 0.36088 0.48321 0.50733 1.17433 0.81363 0.75306 0.49832 0.91358 0.93044 0.77876 0.09126 -0.03721 0.22979 1.17427 0.81420 0.72274 0.65771 0.87209 0.85857 0.93753 0.13284 0.11685 0.24058 1.17427 0.81419 0.72152 0.66550 0.84286 0.89233 0.93244 0.11941 0.14625 0.23900 1.17434 0.81382 0.75398 0.38839 0.91985 0.90477 0.78293 -0.04713 -0.06301 0.23265 1.17441 0.81380 0.75969 0.38499 0.93436 0.89016 0.75533 -0.11662 -0.12931 0.20595 1.17434 0.81384 0.75673 0.41803 0.92539 0.91169 0.77754 -0.14489 -0.34329 0.19870 1.17448 0.81386 0.77100 0.37847 0.70364 0.93629 0.85878 0.03391 -0.02543 0.19420 1.17436 0.81409 0.74722 0.57221 0.93218 0.91427 0.77311 0.11700 0.13539 0.24916 1.17438 0.81405 0.75071 0.55262 0.90554 0.93893 0.76580 0.08810 0.16919 0.25210 1.17437 0.81405 0.75044 0.55417 0.90649 0.93874 0.76808 0.06929 0.21089 0.25577 1.17436 0.81414 0.75079 0.54302 0.94484 0.90003 0.77799 0.12166 0.08732 0.26102 1.17443 0.81416 0.75604 0.51451 0.93833 0.90641 0.75257 0.13693 -0.02790 0.25204 0.51048 0.24313 0.51048 0.24313 0.51085 0.25209 0.51086 0.25210 0.51580 0.24241 0.51445 0.24421 0.51522 0.24446 0.50994 0.24277 0.51596 0.26297 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 F C C C C C C C C C C C C H H H H H H H H H -0.201584 -0.145956 -0.527372 -0.547794 0.139416 0.327257 0.511916 0.160800 -0.428987 -0.411411 -0.442292 -0.375153 -0.217529 0.246392 0.246390 0.237058 0.237047 0.241787 0.241340 0.240318 0.247290 0.221067 0.00000 7.54898374e-01 -1.69089742e-01 -3.35302029e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9188 -0.4298 -0.0001 1.9663 -76.3363 -62.3122 -77.9952 -1.8811 -0.0001 0.0004 -4.1217 9.9024 -5.7806 -1.8811 -0.0001 0.0004 39.4820 10.7484 0.0132 -4.0287 11.0694 0.0018 -9.1276 -6.5388 0.0037 0.0000 -1623.6808 -1011.2398 -96.8691 -22.6792 0.0386 0.8601 -0.0097 0.0365 -0.0077 -408.0061 -305.3559 -203.5716 -0.0001 0.0135 4.1775 0 -561.8159897 3.849E-9 3.318E-4 -3.0644137,7.3621834,-4.2977697,-1.3985447,-0.0000944,0.0002783 C01 [X(C12H9F1)] 0.7548984 -0.1690897 -0.0000335 @ -0.000760624 -0.000269495 0.000000228 0.000580901 0.000429487 -0.000000502 0.000289411 -0.000030628 0.000003256 -0.000091366 -0.000175375 -0.000002643 0.000418622 -0.000550393 -0.000002558 -0.001261230 0.000396171 0.000004082 -0.000249599 -0.000852073 0.000000330 0.001143675 0.000708820 0.000000454 -0.000057025 0.000091091 -0.000001902 0.000425608 0.000289619 0.000000465 -0.000403721 0.000303053 -0.000000672 -0.000381576 -0.000268712 0.000000034 0.000376980 -0.000282807 0.000000894 0.000098198 0.000094384 -0.000020890 0.000098969 0.000095083 0.000018777 -0.000058174 0.000161771 0.000026390 -0.000057972 0.000163182 -0.000025134 -0.000073512 0.000054826 -0.000000282 0.000074615 -0.000104510 -0.000000284 -0.000042975 -0.000068309 -0.000000184 0.000074134 -0.000119556 0.000000197 -0.000143340 -0.000065627 -0.000000056 163.12680319999998 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000145708 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H9F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 163.12680319999998 0 1 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24058.inp" -scrdir="/scratch/" chk=000145708-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 000145708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 19 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001256 0.000332 0.003867 0.001344 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.450868e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 725.1596142202 148 348 148 45 45 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 0 163.12680319999998 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.705388 0.000000 3.158378 2.410958 0.000000 4.621433 2.404459 1.580593 0.000000 2.429806 1.426059 1.523301 2.454060 0.000000 4.793513 1.427258 2.471804 1.529482 2.363817 0.000000 4.265614 1.431062 3.791747 3.785683 2.525937 2.521909 0.000000 1.413973 2.392749 2.677616 3.833120 1.386833 3.636591 2.852633 0.000000 6.070455 2.427058 3.856177 2.679979 3.660002 1.395962 2.891797 4.811940 0.000000 3.726071 2.437772 4.375216 4.812327 2.875568 3.784501 1.437042 2.458611 4.322308 0.000000 5.695692 2.435621 4.816871 4.368287 3.784230 2.864601 1.435792 4.281740 2.490133 2.573832 0.000000 2.433507 2.781185 3.945964 4.826774 2.462379 4.203327 2.461973 1.429265 5.091404 1.401905 3.823170 0.000000 6.427468 2.773222 4.824223 3.933112 4.193147 2.441382 2.458556 5.047198 1.439197 3.821925 1.402734 4.913055 0.000000 3.227201 3.170984 1.105442 2.237357 2.184020 3.237536 4.484926 3.056936 4.573711 4.950322 5.535913 4.379629 5.554335 0.000000 3.226882 3.171293 1.105434 2.237404 2.184093 3.237893 4.485279 3.056873 4.574172 4.950562 5.536369 4.379695 5.554837 1.771994 0.000000 5.253662 3.165992 2.232171 1.106080 3.219320 2.190141 4.480792 4.551306 3.054326 5.532358 4.946417 5.556526 4.370655 2.972822 2.386188 0.000000 5.254093 3.166301 2.232210 1.106074 3.219671 2.190215 4.481140 4.551752 3.054244 5.532805 4.946650 5.557016 4.370713 2.386179 2.972591 1.773772 0.000000 6.972942 3.437788 4.442370 3.012817 4.543146 2.180053 3.987054 5.782537 1.095894 5.418201 3.468035 6.159380 2.197061 5.095009 5.095465 3.143265 3.142974 0.000000 4.597055 3.442738 5.469936 5.843579 3.971058 4.705039 2.201148 3.449144 5.025629 1.095769 2.862312 2.164548 4.247288 6.030640 6.030905 6.542287 6.542739 6.106670 0.000000 6.378421 3.440214 5.847722 5.463405 4.705482 3.960630 2.198320 4.984026 3.478127 2.858713 1.096314 4.243721 2.170523 6.545077 6.545542 6.027380 6.027634 4.361619 2.712387 0.000000 2.623716 3.875489 4.842203 5.855738 3.432528 5.295827 3.462650 2.174996 6.174937 2.178856 4.741560 1.094903 5.919933 5.172351 5.172344 6.569257 6.569779 7.248134 2.508471 4.997290 0.000000 7.515179 3.869663 5.864137 4.847430 5.288642 3.425000 3.448395 6.127316 2.186405 4.724568 2.160181 5.908432 1.096470 6.578675 6.579213 5.184384 5.184371 2.502877 4.979291 2.485662 6.875035 0.000000 C12H9F 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 0 163.12680319999998 AuxInfo=1/0/N:13,9,11,4,10,3,12,6,7,5,8,2,1/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22FC3CCC3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s2s4;s2;s1s5;s6;s7;s7;s8s10;s9s11;s3;s3;s4;s4;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3608258 0.7724966 0.4958311 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= 4656 NPrTT= 24171 LenC2= 4443 LenP2D= 15905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 3.32D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 22 MxSgA2= 22. 1 Closed 1 0 1 -561.653387571279 -561.697278160720 -0.043890589440 -561.785894393633 -0.088616232913 -561.801386692163 -0.015492298530 -561.815483366444 -0.014096674281 -561.815979947260 -0.000496580816 -561.815999267185 -0.000019319926 -561.816009067914 -0.000009800729 -561.815990433183 0.000018634731 -561.815990344307 0.000000088875 -561.815990612947 -0.000000268640 -561.815990654447 -0.000000041499 -561.815990672512 -0.000000018066 -561.815990673241 -0.000000000728 -561.815990673296 -0.000000000056 -561.815990673300 -0.000000000004 -561.815990673 16 5.589580728994e+02 -2.760481543446e+03 9.145478656533e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 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= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452381. 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= 11026 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= 6.72D-15 1.45D-09 XBig12= 4.84D+02 1.44D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.72D-15 1.45D-09 XBig12= 8.96D+01 2.00D+00. 66 vectors produced by pass 2 Test12= 6.72D-15 1.45D-09 XBig12= 8.63D-01 8.79D-02. 66 vectors produced by pass 3 Test12= 6.72D-15 1.45D-09 XBig12= 3.92D-04 2.35D-03. 48 vectors produced by pass 4 Test12= 6.72D-15 1.45D-09 XBig12= 7.25D-08 3.28D-05. 11 vectors produced by pass 5 Test12= 6.72D-15 1.45D-09 XBig12= 5.97D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 6.72D-15 1.45D-09 XBig12= 1.89D-15 4.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 325 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 125.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.834 3.555 147.102 0.004 0.002 57.295 379.688 10.632 304.460 0.009 0.003 89.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT881.600S 2017-07-21T14:05:23.000+02:00 -24.26867 -9.98454 -9.92182 -9.92045 -9.91831 -9.91762 -9.91587 -9.91425 -9.91291 -9.91208 -9.91075 -9.90852 -9.90850 -1.09532 -0.81546 -0.75341 -0.74755 -0.67684 -0.66873 -0.65650 -0.59193 -0.56413 -0.54534 -0.52727 -0.47754 -0.46541 -0.44140 -0.42306 -0.41693 -0.39625 -0.39013 -0.38269 -0.38084 -0.36082 -0.34183 -0.33460 -0.33146 -0.32209 -0.31274 -0.30731 -0.29474 -0.28007 -0.25311 -0.22189 -0.18996 -0.07012 -0.04309 -0.01323 0.04640 0.04656 0.08984 0.09537 0.10690 0.11756 0.11772 0.12577 0.13435 0.14099 0.16422 0.16756 0.17375 0.18568 0.20493 0.21700 0.22154 0.22979 0.24219 0.25341 0.25656 0.26754 0.28014 0.28801 0.29529 0.31181 0.31633 0.32344 0.33760 0.33814 0.34144 0.34490 0.35460 0.36040 0.36894 0.37566 0.38160 0.39482 0.40892 0.41020 0.42712 0.43189 0.44215 0.45865 0.46476 0.47362 0.51223 0.51548 0.51582 0.53758 0.54279 0.56177 0.56990 0.59883 0.60701 0.63361 0.66039 0.71585 0.72316 0.75283 0.76422 0.80443 0.81310 0.89509 0.92860 0.93678 0.94303 0.95412 0.95701 0.98703 0.99185 1.00964 1.03159 1.04713 1.11327 1.12305 1.15937 1.16897 1.17179 1.18409 1.19662 1.22751 1.26325 1.39731 1.43563 1.51882 1.93788 22.25210 22.48006 22.55529 22.56377 22.59513 22.60627 22.65021 22.68361 22.69213 22.71906 22.76992 22.81040 52.99602 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 F C C C C C C C C C C C C H H H H H H H H H -0.201583 -0.145955 -0.527371 -0.547793 0.139426 0.327245 0.511915 0.160794 -0.428983 -0.411408 -0.442291 -0.375154 -0.217529 0.246391 0.246389 0.237058 0.237047 0.241787 0.241340 0.240319 0.247291 0.221067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F C C C C C C C C C C C C -0.201583 -0.145955 -0.034592 -0.073688 0.139426 0.327245 0.511915 0.160794 -0.187196 -0.170068 -0.201973 -0.127864 0.003538 0.00000 7.54479655e-01 1.70957671e-01 3.36807959e-05 1.71834169e+02 3.55457112e+00 1.47102026e+02 4.37908417e-03 1.51449474e-03 5.72950465e+01 -0.0009 -0.0004 0.0005 9.6874 10.7669 12.1880 88.4198 113.5380 206.9619 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 88.3668 113.5249 206.9607 213.6072 254.6733 318.9664 396.9184 443.5011 456.6459 506.9941 521.5564 535.0726 550.4369 606.9183 637.2713 644.4292 705.9656 753.6163 771.8094 816.6545 816.7583 847.0097 905.1151 933.5051 950.7564 952.9600 979.7041 1000.4554 1009.9010 1039.5446 1100.5076 1144.8867 1161.0257 1179.3019 1201.4996 1202.6138 1222.2478 1239.8397 1253.3247 1289.2487 1356.0779 1394.4388 1416.0528 1445.5330 1460.5621 1469.3570 1475.1101 1506.4332 1601.8315 1618.6104 1633.5522 2994.3733 3008.1256 3037.3890 3059.8757 3120.8198 3134.3265 3137.6123 3153.4421 3167.5595 1.8212 6.1332 3.4512 3.1986 8.1440 5.1076 5.9901 3.4907 5.5229 6.3722 3.5565 4.8478 2.6955 6.2910 6.0265 3.6332 6.8096 1.8818 1.2406 1.5707 4.3664 2.1693 1.3923 5.7802 3.6545 1.3518 1.3648 4.3729 1.9328 2.0974 2.4999 1.1713 1.5487 1.2626 2.2885 1.0996 1.3130 2.0019 2.1389 1.7221 3.3799 4.1970 1.9733 1.2309 2.5824 1.4777 3.1468 4.5411 6.8604 8.3446 8.9922 1.0595 1.0617 1.1028 1.1024 1.0857 1.0922 1.0886 1.0986 1.0958 0.0084 0.0466 0.0871 0.0860 0.3112 0.3062 0.5560 0.4045 0.6785 0.9650 0.5700 0.8177 0.4812 1.3653 1.4420 0.8890 1.9996 0.6297 0.4354 0.6172 1.7162 0.9169 0.6720 2.9678 1.9463 0.7233 0.7718 2.5788 1.1614 1.3354 1.7839 0.9046 1.2300 1.0346 1.9464 0.9370 1.1557 1.8131 1.9795 1.6864 3.6620 4.8083 2.3313 1.5153 3.2458 1.8797 4.0343 6.0717 10.3714 12.8808 14.1379 5.5970 5.6605 5.9943 6.0813 6.2303 6.3219 6.3142 6.4365 6.4778 0.0084 0.0359 9.8298 4.3057 2.0939 1.5578 2.6802 0.0088 0.9563 0.1346 0.4264 7.0663 0.4917 7.8998 1.7580 1.8310 3.2140 18.1341 17.0746 44.1258 3.1313 47.9051 0.4436 23.7296 14.6908 0.6857 1.5985 2.3260 1.5098 0.0154 11.7049 0.1019 12.6498 9.2371 47.6552 0.0181 0.1507 3.4943 14.6010 10.7448 13.1363 4.9417 10.4436 8.9959 4.9268 11.8700 30.6587 14.8503 12.2897 21.8371 16.6903 18.9121 38.3311 0.9713 27.2138 1.0793 16.1060 9.1110 35.9936 9.7334 9 6 6 6 6 6 6 6 6 6 6 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