Gaussian 09 GINC-KIMIK2022 CBGUSER 000266588 EM64L-G09RevD.01 3-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 184.10459999999995 0 1 AuxInfo=1/0/N:14,10,11,8,9,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.1/rA:24OOOO1C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s3s4s9;s3;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21098.inp" -scrdir="/scratch/" chk=000266588.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 10 11 12 12 14 14 14 6 12 7 12 13 14 13 8 9 10 7 8 11 15 13 16 17 11 18 19 20 21 22 23 24 1.388 1.4666 1.3896 1.4652 1.3849 1.4515 1.2036 1.4212 1.5022 1.3954 1.4282 1.3747 1.3756 1.0857 1.506 1.1156 1.1154 1.4149 1.0897 1.0862 1.0981 1.0977 1.0946 1.0949 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 8 8 9 1 1 7 2 2 6 5 5 6 5 5 5 13 13 16 5 5 11 7 7 10 1 1 1 2 2 20 3 3 4 3 3 3 22 22 23 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 12 14 9 10 10 7 8 8 6 11 11 6 15 15 13 16 17 16 17 17 11 18 18 10 19 19 2 20 21 20 21 21 4 9 9 22 23 24 23 24 24 106.0577 106.0074 116.7099 118.472 121.6308 119.8966 109.8874 127.8343 122.2781 109.913 128.1278 121.9592 115.9851 121.8994 122.1104 112.2054 111.1042 111.2075 109.0064 109.1459 103.8177 122.0002 119.988 118.0094 116.1461 122.3451 121.5082 108.1244 107.8434 107.8091 107.9362 107.8898 116.9554 121.6173 106.9837 131.3989 109.6088 102.6462 109.6039 112.0076 110.6696 111.9976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 12 12 7 7 7 14 14 13 13 13 9 9 10 10 8 8 8 10 10 10 8 8 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 16 16 17 17 5 5 18 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 6 6 12 12 12 7 7 12 12 12 13 13 14 14 14 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 11 11 11 11 7 8 2 20 21 6 11 1 20 21 4 9 22 23 24 6 15 6 15 13 16 17 13 16 17 11 18 11 18 2 11 2 11 5 15 5 15 10 19 10 19 3 4 3 4 3 4 7 19 7 19 -0.6087 179.5963 0.9803 -115.4926 117.3808 0.6161 -179.436 -0.9821 115.4306 -117.3302 0.1871 -179.7931 -60.7979 -179.9825 60.8468 -179.5026 1.2962 0.2254 -178.9757 -89.9078 32.409 147.5192 90.3593 -147.3239 -32.2137 -0.2579 179.1658 179.4664 -1.11 -0.0045 -179.9562 179.8039 -0.1478 179.7426 -1.0581 -0.0293 179.17 -179.8209 0.4561 0.1214 -179.6016 -177.9063 2.1161 58.5934 -121.3842 -54.1734 125.849 0.0759 179.8014 -179.3587 0.3668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4923 LenP2D= 16891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.52D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00136 0.00217 0.00996 0.01635 0.01814 0.01931 0.02001 0.02026 0.02070 0.02174 0.02176 0.02248 0.02378 0.04151 0.05329 0.06552 0.07396 0.09594 0.10066 0.10265 0.10670 0.11528 0.11774 0.13610 0.14655 0.15968 0.15999 0.16072 0.16190 0.16252 0.21653 0.22489 0.23411 0.24292 0.24626 0.24794 0.24996 0.25693 0.27505 0.27818 0.31666 0.32176 0.32704 0.33073 0.33797 0.33908 0.34273 0.34289 0.34463 0.34822 0.35074 0.35276 0.35517 0.36040 0.37659 0.40269 0.41063 0.44115 0.44861 0.45302 0.45493 0.47704 0.48791 0.51085 0.95089 RFO step: Lambda=-6.46098809D-08. 1 2 3 0.00182896 0.00000304 0.00000000 0.00000233 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 2.68208 2.80830 2.68142 2.81143 2.63812 2.80693 2.36660 2.69855 2.89039 2.67609 2.66920 2.63434 2.63634 2.06623 2.88147 2.09056 2.08017 2.69014 2.06991 2.06491 2.09093 2.08040 2.08395 2.07624 2.08408 1.83497 1.83187 2.01664 2.08937 2.10040 2.09339 1.92379 2.22408 2.13482 1.92805 2.23163 2.12309 2.04307 2.11491 2.12503 1.95429 1.91745 1.92681 1.86495 1.90447 1.89398 2.12736 2.08175 2.07407 2.03761 2.12148 2.12410 1.87751 1.90286 1.90314 1.90192 1.90226 1.97378 2.14757 1.93697 2.19860 1.92114 1.82829 1.92399 1.94160 1.90540 1.94257 -0.13529 3.03989 0.21675 -1.84327 2.27732 0.13673 -3.03560 -0.21702 1.84361 -2.27816 -0.02045 3.11108 -1.07030 3.12404 1.03260 -3.13572 0.02566 -0.00264 -3.12444 -1.06746 1.00190 3.09006 2.08261 -2.13122 -0.04305 -0.00407 3.13376 3.12899 -0.01637 -0.00111 -3.11420 3.10892 -0.00417 3.11100 -0.05050 0.00671 3.12839 -3.11037 0.03021 -0.00260 3.13798 -1.88063 1.25054 2.30234 -0.84968 0.25780 -2.89422 0.00662 -3.13396 -3.13123 0.01138 0.00001 0.00002 0.00002 -0.00002 0.00008 -0.00008 -0.00002 -0.00002 0.00005 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00008 0.00002 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00007 0.00009 -0.00002 0.00023 -0.00013 -0.00006 0.00001 -0.00006 0.00004 0.00003 -0.00002 -0.00002 -0.00002 0.00011 0.00007 -0.00006 0.00000 0.00001 0.00000 0.00009 -0.00007 0.00004 0.00001 0.00001 -0.00025 -0.00026 -0.00004 0.00009 -0.00003 -0.00005 -0.00008 0.00004 0.00002 -0.00007 0.00007 -0.00001 0.00000 -0.00008 0.00007 0.00012 -0.00005 0.00016 -0.00006 -0.00010 -0.00009 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00014 0.00004 0.00006 0.00001 0.00003 0.00000 -0.00005 -0.00005 0.00010 -0.00004 0.00005 0.00012 -0.00006 -0.00002 -0.00003 -0.00192 -0.00144 0.00305 0.00309 0.00303 0.00187 0.00135 -0.00303 -0.00306 -0.00304 0.00062 0.00074 -0.00056 -0.00049 -0.00054 -0.00063 -0.00024 -0.00022 0.00017 -0.00189 -0.00191 -0.00196 -0.00230 -0.00232 -0.00237 0.00017 0.00007 0.00058 0.00048 0.00002 0.00051 -0.00042 0.00006 -0.00042 -0.00081 0.00011 -0.00028 0.00046 0.00048 -0.00012 -0.00010 -0.00139 -0.00126 -0.00136 -0.00123 -0.00118 -0.00105 0.00000 -0.00002 0.00011 0.00008 0.00005 0.00002 0.00005 -0.00006 0.00000 -0.00008 -0.00002 -0.00004 0.00012 0.00002 0.00001 0.00001 0.00003 0.00003 -0.00006 -0.00010 0.00007 -0.00003 0.00000 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00018 -0.00014 0.00006 -0.00002 0.00005 -0.00004 0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00023 0.00009 -0.00014 0.00001 0.00020 0.00008 -0.00004 0.00000 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00003 -0.00004 -0.00001 0.00003 0.00006 0.00004 -0.00006 0.00002 0.00015 0.00007 0.00000 -0.00008 -0.00007 -0.00006 -0.00095 -0.00073 0.00146 0.00149 0.00147 0.00084 0.00071 -0.00142 -0.00147 -0.00138 -0.00011 -0.00008 0.00008 0.00005 0.00009 0.00025 -0.00019 0.00024 -0.00021 0.00041 0.00034 0.00041 0.00042 0.00035 0.00042 -0.00016 0.00002 -0.00017 0.00001 0.00007 0.00019 -0.00013 -0.00001 -0.00040 0.00005 -0.00016 0.00029 0.00024 0.00011 0.00010 -0.00004 -0.00001 0.00002 0.00001 0.00004 -0.00019 -0.00016 -0.00002 0.00012 -0.00019 -0.00006 0.00013 -0.00005 0.00013 -0.00007 0.00023 -0.00020 -0.00007 -0.00004 0.00006 0.00006 0.00004 -0.00001 0.00001 0.00001 0.00005 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00012 -0.00012 0.00004 0.00002 0.00001 -0.00044 -0.00041 0.00002 0.00007 0.00002 -0.00008 -0.00008 0.00007 -0.00001 -0.00011 0.00008 0.00001 0.00000 -0.00010 0.00010 -0.00010 0.00004 0.00002 -0.00005 0.00010 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00016 0.00000 0.00002 0.00001 0.00006 0.00005 -0.00001 -0.00011 0.00012 0.00011 0.00011 0.00012 -0.00014 -0.00009 -0.00010 -0.00286 -0.00217 0.00451 0.00459 0.00450 0.00271 0.00206 -0.00445 -0.00453 -0.00442 0.00051 0.00067 -0.00048 -0.00044 -0.00045 -0.00038 -0.00044 0.00002 -0.00004 -0.00148 -0.00158 -0.00156 -0.00188 -0.00198 -0.00195 0.00001 0.00009 0.00041 0.00049 0.00010 0.00070 -0.00055 0.00005 -0.00082 -0.00076 -0.00005 0.00001 0.00070 0.00059 -0.00002 -0.00013 -0.00140 -0.00124 -0.00136 -0.00119 -0.00137 -0.00121 -0.00001 0.00010 -0.00009 0.00002 2.68221 2.80825 2.68155 2.81135 2.63835 2.80673 2.36652 2.69851 2.89045 2.67614 2.66924 2.63433 2.63635 2.06624 2.88152 2.09052 2.08017 2.69011 2.06992 2.06492 2.09105 2.08028 2.08399 2.07626 2.08410 1.83453 1.83146 2.01666 2.08944 2.10042 2.09330 1.92370 2.22416 2.13481 1.92794 2.23171 2.12311 2.04307 2.11481 2.12513 1.95418 1.91749 1.92684 1.86490 1.90457 1.89397 2.12735 2.08173 2.07411 2.03760 2.12149 2.12409 1.87735 1.90286 1.90316 1.90192 1.90232 1.97383 2.14756 1.93686 2.19872 1.92125 1.82841 1.92410 1.94146 1.90530 1.94247 -0.13816 3.03772 0.22126 -1.83868 2.28183 0.13945 -3.03354 -0.22147 1.83908 -2.28258 -0.01994 3.11174 -1.07078 3.12360 1.03215 -3.13610 0.02522 -0.00262 -3.12448 -1.06894 1.00032 3.08851 2.08073 -2.13320 -0.04501 -0.00406 3.13384 3.12940 -0.01588 -0.00101 -3.11350 3.10837 -0.00412 3.11018 -0.05126 0.00666 3.12840 -3.10966 0.03080 -0.00262 3.13785 -1.88203 1.24930 2.30098 -0.85087 0.25643 -2.89542 0.00660 -3.13386 -3.13132 0.01141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000017 0.007364 0.001829 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.616816e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 9 9 10 10 11 12 12 14 14 14 6 12 7 12 13 14 13 8 9 10 7 8 11 15 13 16 17 11 18 19 20 21 22 23 24 1.4193 1.4861 1.4189 1.4877 1.396 1.4854 1.2523 1.428 1.5295 1.4161 1.4125 1.394 1.3951 1.0934 1.5248 1.1063 1.1008 1.4236 1.0954 1.0927 1.1065 1.1009 1.1028 1.0987 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 7 13 8 8 9 1 1 7 2 2 6 5 5 6 5 5 5 13 13 16 5 5 11 7 7 10 1 1 1 2 2 20 3 3 4 3 3 3 22 22 23 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 12 14 9 10 10 7 8 8 6 11 11 6 15 15 13 16 17 16 17 17 11 18 18 10 19 19 2 20 21 20 21 21 4 9 9 22 23 24 23 24 24 105.1358 104.9584 115.5451 119.7121 120.344 119.9422 110.2249 127.4306 122.316 110.4694 127.8628 121.6443 117.0593 121.1753 121.7553 111.9724 109.8621 110.3983 106.8538 109.118 108.5169 121.8885 119.2754 118.8357 116.7462 121.5517 121.7021 107.5735 109.0258 109.0416 108.972 108.9915 113.0894 123.0468 110.9801 125.9702 110.0731 104.7534 110.2363 111.2457 109.1712 111.301 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 12 12 6 6 6 12 12 7 7 7 14 14 13 13 13 9 9 10 10 8 8 8 10 10 10 8 8 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 16 16 17 17 5 5 18 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 6 6 12 12 12 7 7 12 12 12 13 13 14 14 14 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 11 11 11 7 8 2 20 21 6 11 1 20 21 4 9 22 23 24 6 15 6 15 13 16 17 13 16 17 11 18 11 18 2 11 2 11 5 15 5 15 10 19 10 19 3 4 3 4 3 4 7 19 7 -7.7517 174.1731 12.419 -105.6113 130.481 7.8342 -173.927 -12.4343 105.6308 -130.5287 -1.1717 178.2516 -61.3235 178.9945 59.1634 -179.6633 1.4704 -0.151 -179.0173 -61.161 57.4045 177.0476 119.3247 -122.1098 -2.4667 -0.2334 179.551 179.2778 -0.9379 -0.0636 -178.4304 178.1279 -0.239 178.2472 -2.8936 0.3844 179.2437 -178.2108 1.731 -0.149 179.7928 -107.752 71.6508 131.9142 -48.6831 14.7709 -165.8263 0.3791 -179.5626 -179.4062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 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12.4181 -2.6592 -9.7588 -2.7569 -1.2238 -0.3184 -19.1993 16.4984 5.1375 -4.8098 -32.5957 -17.5356 11.7911 -2.8379 -2.8947 5.4763 -3228.0361 -494.6216 -277.1153 -81.8065 94.4882 36.3492 -7.5380 -29.7314 -1.4873 -732.3391 -703.3570 -131.5128 24.4498 -15.2678 -13.2692 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,10,11,8,9,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.1/rA:24OOOO1C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s3s4s9;s3;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399358 0.000000 6.566531 7.206978 0.000000 5.326850 6.695392 2.328967 0.000000 3.768187 4.203412 3.403314 3.187185 0.000000 1.419297 2.326005 5.399865 4.495930 2.407016 0.000000 2.322844 1.418945 5.861583 5.468294 2.799849 1.412482 0.000000 2.522470 3.650900 4.243803 3.224836 1.428011 1.394033 2.458393 0.000000 5.075300 5.731811 2.407959 2.477229 1.529531 3.815514 4.329180 2.558091 0.000000 4.182397 3.763838 4.094370 4.452487 1.416125 2.777655 2.400075 2.467359 2.550901 0.000000 3.645555 2.527782 5.340230 5.488923 2.482307 2.451338 1.395092 2.889664 3.874987 1.423560 0.000000 1.486087 1.487744 7.535406 6.584968 4.657751 2.307447 2.305769 3.672864 6.112424 4.645071 3.674081 0.000000 5.503689 6.453741 1.396033 1.252349 2.531750 4.408986 5.111959 3.119269 1.524807 3.617121 4.829068 6.624726 0.000000 7.365135 8.169939 1.485363 2.735060 4.666571 6.355040 6.910277 5.254816 3.782404 5.396329 6.521938 8.347586 2.437947 0.000000 2.839468 4.502800 4.287277 2.697833 2.202560 2.177899 3.454285 1.093400 2.780175 3.463529 3.982982 4.217855 2.991040 5.126516 0.000000 5.271363 6.169609 3.188214 2.719105 2.170968 4.144855 4.820600 2.838869 1.106274 3.281675 4.513751 6.431354 2.127679 4.455832 2.795786 0.000000 5.925546 6.230154 2.418268 3.319993 2.173671 4.580104 4.813164 3.468171 1.100778 2.627745 4.050186 6.818267 2.153182 3.899612 3.844031 1.791379 0.000000 5.276780 4.682005 3.999296 4.877041 2.173076 3.872927 3.393865 3.454336 2.740336 1.095350 2.174952 5.680554 3.835513 5.362295 4.363702 3.524032 2.353469 0.000000 4.498179 2.844236 6.074903 6.479014 3.476414 3.447500 2.176154 3.982350 4.753721 2.203497 1.092705 4.221236 5.731693 7.253049 5.075667 5.422249 4.737729 2.526266 0.000000 2.122453 2.123208 7.739259 6.818273 5.200799 2.942677 2.940693 4.221802 6.622445 5.187558 4.221664 1.106473 6.928486 8.390679 4.700310 7.050420 7.333990 6.195038 4.705825 0.000000 2.118481 2.119285 8.482883 7.422196 5.460348 3.117891 3.116351 4.438913 6.893535 5.449074 4.442026 1.100900 7.498176 9.335395 4.899859 7.085877 7.607636 6.471046 4.903277 1.841649 0.000000 6.894944 7.760773 2.132329 2.739960 4.697452 6.014037 6.606076 5.054771 4.128228 5.431155 6.379870 7.826786 2.736369 1.102778 4.909420 4.863610 4.430679 5.562747 7.131378 7.746267 8.842364 0.000000 8.217060 8.795711 2.060251 3.799561 5.352407 7.141311 7.536593 6.100316 4.466821 5.867697 6.994114 9.098947 3.315854 1.098698 6.090599 5.207230 4.336589 5.653828 7.601679 9.113809 10.114873 1.816965 0.000000 7.806670 8.853231 2.134436 2.698791 5.199936 6.873705 7.584096 5.672298 4.140531 6.107558 7.282667 8.915456 2.723269 1.102850 5.348540 4.570398 4.350531 6.118323 8.084269 8.997467 9.853657 1.797548 1.817624 0.000000 1.5916442 0.3329739 0.3041186 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4958 LenP2D= 16972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.69D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.836232607852 -686.810294758027 0.025937849825 -687.000835545780 -0.190540787753 -686.935627369496 0.065208176284 -687.059158605463 -0.123531235967 -687.070875852997 -0.011717247534 -687.071610290102 -0.000734437105 -687.071725662960 -0.000115372858 -687.071731248808 -0.000005585848 -687.071774059004 -0.000042810196 -687.071773644263 0.000000414741 -687.071774393945 -0.000000749682 -687.071774437148 -0.000000043203 -687.071774465737 -0.000000028589 -687.071774468028 -0.000000002291 -687.071774468085 -0.000000000057 -687.071774468104 -0.000000000019 -687.071774468 17 6.846701382627e+02 -3.314870264951e+03 1.089455596833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73067270e-01 2.76429327e-04 4.36098373e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003074309 -0.016533675 0.002877462 0.013113393 0.009453016 -0.005081849 -0.004841180 0.003332385 0.019177426 0.022801748 -0.010893009 -0.065650074 -0.005357224 -0.006502994 0.008363604 0.004562248 0.018265731 -0.005604961 -0.009870558 -0.015748213 0.005840728 -0.005672194 0.003644412 0.000126595 0.005660621 0.004022456 0.014648166 0.001322230 0.008908027 -0.002418431 -0.003431035 0.007901076 -0.001568914 0.005917471 -0.002974924 -0.001046811 -0.020565582 0.008752371 0.055097724 -0.005758123 -0.000088295 0.002704846 -0.001702620 -0.004280036 0.001935817 -0.001022825 0.002014624 -0.006402374 -0.000079369 -0.004356512 -0.005693118 -0.003475693 0.002373137 0.001048479 0.002393289 0.003459603 -0.001235132 0.007179204 -0.003108778 -0.000590904 0.006884672 -0.003473273 -0.002072641 -0.002893261 0.001691992 -0.006162016 -0.005998879 -0.001337189 -0.003377181 -0.002240643 -0.004521932 -0.004916440 0.065650074 0.012561995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -687.083022010237 -687.083173212847 -0.000151202610 -687.083172670670 0.000000542177 -687.083173992856 -0.000001322186 -687.083196950778 -0.000022957922 -687.083196444887 0.000000505891 -687.083197221582 -0.000000776696 -687.083197234607 -0.000000013025 -687.083197261447 -0.000000026840 -687.083197262255 -0.000000000808 -687.083197262266 -0.000000000011 -687.083197262270 -0.000000000003 -687.083197262 12 6.839587429479e+02 -3.302761444319e+03 1.083831619389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 939524096 MDV= 856473139 LenX= 856473139 LenY= 856447098 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812314 -18.811361 -18.810708 -18.763766 -10.032450 -10.018005 -9.970823 -9.970402 -9.952780 -9.927179 -9.921755 -9.917472 -9.912724 -9.911986 -1.028824 -1.011563 -0.945116 -0.933552 -0.792620 -0.729042 -0.690674 -0.679008 -0.643889 -0.609816 -0.566592 -0.555119 -0.510958 -0.471459 -0.467806 -0.464433 -0.451863 -0.441310 -0.424272 -0.416583 -0.402146 -0.396779 -0.379441 -0.368177 -0.360797 -0.355600 -0.342994 -0.325642 -0.323270 -0.312483 -0.308653 -0.307704 -0.274824 -0.261751 -0.231640 -0.221723 -0.185380 -0.053805 -0.040493 -0.027393 0.026827 0.039541 0.051795 0.069628 0.090241 0.094066 0.103095 0.116647 0.121895 0.130521 0.146112 0.160498 0.162170 0.165883 0.174808 0.175688 0.177955 0.197152 0.204749 0.216720 0.226834 0.231575 0.235329 0.241571 0.245405 0.267638 0.278292 0.284497 0.297003 0.301944 0.310082 0.316618 0.330445 0.349546 0.354617 0.368396 0.372949 0.382581 0.390909 0.400682 0.404890 0.416952 0.424247 0.435310 0.444895 0.466624 0.473590 0.497156 0.504783 0.522328 0.538397 0.583252 0.612047 0.615229 0.638858 0.649086 0.674383 0.719414 0.731884 0.748383 0.775471 0.796750 0.800888 0.815179 0.824901 0.832866 0.839563 0.855092 0.879048 0.928924 0.950622 0.964035 0.976321 0.983732 1.012913 1.029328 1.042535 1.051848 1.075743 1.084279 1.111906 1.131019 1.155898 1.180580 1.206236 1.324067 1.370631 1.423055 1.642571 1.686185 1.739175 1.748436 22.257576 22.427374 22.458305 22.499028 22.528929 22.563648 22.616360 22.653891 22.696508 22.772590 41.492320 41.524337 41.530122 41.541721 29.116171 29.116465 29.116410 29.117154 15.957381 15.959636 15.954069 15.953951 15.958538 15.956597 15.954899 15.955184 15.953942 15.955637 2.305509 2.492764 2.815547 2.826139 1.552013 1.597424 1.697648 1.695013 1.644865 1.816883 1.603699 1.774581 1.860619 1.665637 1.439809 1.277562 1.385966 1.361112 1.602942 1.665945 1.331878 1.567278 1.517202 1.621141 1.495869 1.185402 1.518868 1.835894 2.125331 1.851955 2.239051 2.034002 1.455829 2.307790 2.366691 1.487107 1.930375 2.129260 1.595748 1.814290 2.122909 1.977181 2.404929 2.030986 1.342393 1.720453 1.287535 1.481075 1.657025 1.545835 1.294582 1.369633 1.346205 1.401845 1.275014 1.327092 1.662285 2.295341 1.629511 1.226157 1.946659 1.207613 1.083634 1.405020 1.703136 1.610781 1.781422 1.588628 1.690640 1.874464 1.311557 1.565934 1.888799 1.844919 1.989655 2.054544 1.791016 1.820076 1.918453 1.669667 1.648915 1.970343 2.191115 1.933178 2.230334 1.936821 2.047675 2.457949 1.969945 2.283615 1.827797 2.396517 3.566970 2.299382 2.206272 2.706127 2.172413 2.460183 2.603955 2.477952 2.489402 2.527969 2.722090 2.609947 2.737240 2.702557 2.854415 2.733808 2.790326 2.965255 2.939181 2.765037 2.863870 2.897573 2.808789 2.894368 2.562671 2.714852 2.593683 2.711190 2.860694 2.835263 2.893453 2.722445 2.628996 2.773195 2.855533 2.914997 5.080885 5.315851 5.347130 5.522695 57.408365 57.402151 57.391566 57.391093 57.408640 57.404922 57.402227 57.385299 57.399120 57.384197 105.849365 105.844398 105.843968 105.838853 6.839587429479D+02 PT2818.500S Sat Mar 3 20:05:55 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 23 24 O O O O C C C C C C C C C C H H H H H H H H H H -0.253826 -0.249695 -0.259564 -0.186995 0.552949 0.198204 0.162964 -0.505833 -0.704227 -0.394199 -0.335579 -0.218218 0.243429 -0.505995 0.262063 0.258211 0.261182 0.237433 0.253818 0.238920 0.237800 0.237926 0.231569 0.237663 0.00000 -10.01801 -9.97082 -9.97040 -9.95278 -9.92718 -9.92176 -9.91747 -9.91272 -9.91199 -1.02882 -1.01156 -0.94512 -0.93355 -0.79262 -0.72904 -0.69067 -0.67901 -0.64389 -0.60982 -0.56659 -0.55512 -0.51096 -0.47146 -0.46781 -0.46443 -0.45186 -0.44131 -0.42427 -0.41658 -0.40215 -0.39678 -0.37944 -0.36818 -0.36080 -0.35560 -0.34299 -0.32564 -0.32327 -0.31248 -0.30865 -0.30770 -0.27482 -0.26175 -0.23164 -0.22172 -0.18538 -0.05381 -0.04049 -0.02739 0.02683 0.03954 0.05179 0.06963 0.09024 0.09407 0.10310 0.11665 0.12190 0.13052 0.14611 0.16050 0.16217 0.16588 0.17481 0.17569 0.17795 0.19715 0.20475 0.21672 0.22683 0.23158 0.23533 0.24157 0.24541 0.26764 0.27829 0.28450 0.29700 0.30194 0.31008 0.31662 0.33045 0.34955 0.35462 0.36840 0.37295 0.38258 0.39091 0.40068 0.40489 0.41695 0.42425 0.43531 0.44490 0.46662 0.47359 0.49716 0.50478 0.52233 0.53840 0.58325 0.61205 0.61523 0.63886 0.64909 0.67438 0.71941 0.73188 0.74838 0.77547 0.79675 0.80089 0.81518 0.82490 0.83287 0.83956 0.85509 0.87905 0.92892 0.95062 0.96403 0.97632 0.98373 1.01291 1.02933 1.04254 1.05185 1.07574 1.08428 1.11191 1.13102 1.15590 1.18058 1.20624 1.32407 1.37063 1.42306 1.64257 1.68619 1.73917 1.74844 22.25758 22.42737 22.45830 22.49903 22.52893 22.56365 22.61636 22.65389 22.69651 22.77259 41.49232 41.52434 41.53012 41.54172 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 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131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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|23 H 1S|2S|24 H 1S|2S 1.13242 0.85925 0.95445 0.90972 1.00807 1.13539 1.26109 0.21649 0.37359 0.41498 1.13242 0.85925 0.95427 0.90952 1.06849 1.03607 1.29995 0.30112 0.25129 0.45137 1.13244 0.85925 0.95678 0.88310 1.09130 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0.23801 0.51431 0.25336 0.51473 0.24475 0.50977 0.24529 0.51304 0.25332 0.50946 0.24767 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C H H H H H H H H H H -0.265441 -0.263749 -0.260054 -0.243947 0.497979 0.211078 0.167222 -0.473421 -0.640531 -0.423982 -0.327068 -0.203569 0.279263 -0.506020 0.284822 0.244027 0.241509 0.236659 0.250923 0.232338 0.240518 0.244937 0.233633 0.242871 0.00000 -2.94205013e-01 5.24921156e-01 -3.26225873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7478 1.3342 -0.8292 1.7398 -66.1026 -84.8195 -77.1441 -5.8942 -0.1267 2.7603 9.9195 -8.7974 -1.1221 -5.8942 -0.1267 2.7603 -6.6028 42.7841 -24.3586 18.9011 -22.1820 -41.6225 -3.2647 -3.3771 -7.8242 2.4930 -3006.3999 -648.2531 -327.7187 -154.1440 167.5122 -61.3979 -25.4541 65.1892 -25.4299 -741.2370 -588.8849 -169.0821 30.0513 21.3301 -31.1767 0 -687.0831973 6.265E-9 3.517E-5 7.374886,-6.5406671,-0.8342189,-4.3822199,-0.0941675,2.0522114 C01 [X(C10H10O4)] -0.294205 0.5249212 -0.3262259 @ -0.000002805 -0.000028002 0.000035876 0.000026704 -0.000023946 0.000014507 -0.000091678 0.000018506 -0.000097095 0.000010516 0.000022738 -0.000001536 0.000065878 -0.000041340 -0.000019844 -0.000005282 0.000005678 -0.000021079 -0.000020989 -0.000003080 0.000000890 0.000011772 0.000023908 -0.000024272 -0.000114837 -0.000003964 0.000069115 0.000000756 0.000019983 -0.000009848 -0.000011003 -0.000005472 -0.000001919 0.000004134 0.000042702 -0.000011053 0.000080814 -0.000078140 0.000027401 0.000073191 0.000060682 0.000104774 -0.000022645 -0.000011589 0.000015354 0.000001394 0.000011064 -0.000023258 0.000024142 0.000015286 -0.000000493 0.000003449 0.000002322 0.000008881 0.000003859 0.000001286 -0.000003492 -0.000002027 -0.000009142 -0.000009485 -0.000004498 -0.000011394 -0.000012580 -0.000007277 -0.000004940 -0.000019967 -0.000011399 0.000000484 -0.000011909 -0.000012170 -0.000003629 -0.000008970 184.10459999999995 AuxInfo=1/0/N:14,10,11,8,9,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.1/rA:24OOOO1C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s3s4s9;s3;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000266588 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:14,10,11,8,9,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.1/rA:24OOOO1C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s3s4s9;s3;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22127.inp" -scrdir="/scratch/" chk=000266588-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000174 0.000056 0.083768 0.035336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.708064e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 847.8878823337 160 376 160 51 51 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,10,11,8,9,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.1/rA:24OOOO1C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s3s4s9;s3;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.399358 0.000000 6.566531 7.206979 0.000000 5.326850 6.695392 2.328968 0.000000 3.768187 4.203413 3.403314 3.187185 0.000000 1.419297 2.326005 5.399865 4.495930 2.407017 0.000000 2.322844 1.418945 5.861584 5.468294 2.799849 1.412482 0.000000 2.522470 3.650900 4.243803 3.224836 1.428012 1.394033 2.458393 0.000000 5.075299 5.731811 2.407959 2.477229 1.529531 3.815514 4.329180 2.558091 0.000000 4.182396 3.763838 4.094369 4.452487 1.416125 2.777655 2.400075 2.467359 2.550901 0.000000 3.645555 2.527782 5.340230 5.488923 2.482307 2.451338 1.395092 2.889665 3.874987 1.423561 0.000000 1.486087 1.487744 7.535407 6.584968 4.657751 2.307448 2.305769 3.672864 6.112424 4.645071 3.674081 0.000000 5.503689 6.453741 1.396033 1.252349 2.531750 4.408986 5.111960 3.119269 1.524806 3.617121 4.829069 6.624726 0.000000 7.365135 8.169939 1.485363 2.735060 4.666571 6.355039 6.910277 5.254815 3.782403 5.396328 6.521938 8.347586 2.437947 0.000000 2.839468 4.502801 4.287278 2.697833 2.202560 2.177899 3.454285 1.093400 2.780175 3.463529 3.982982 4.217855 2.991040 5.126516 0.000000 5.271363 6.169609 3.188215 2.719105 2.170968 4.144855 4.820600 2.838869 1.106275 3.281675 4.513751 6.431355 2.127679 4.455832 2.795786 0.000000 5.925546 6.230154 2.418268 3.319993 2.173671 4.580104 4.813164 3.468171 1.100778 2.627745 4.050186 6.818268 2.153182 3.899612 3.844031 1.791378 0.000000 5.276780 4.682005 3.999296 4.877041 2.173075 3.872926 3.393864 3.454335 2.740336 1.095350 2.174951 5.680553 3.835513 5.362294 4.363702 3.524031 2.353470 0.000000 4.498179 2.844236 6.074903 6.479014 3.476414 3.447500 2.176154 3.982350 4.753721 2.203497 1.092704 4.221236 5.731693 7.253048 5.075666 5.422248 4.737730 2.526266 0.000000 2.122453 2.123208 7.739259 6.818273 5.200799 2.942678 2.940693 4.221802 6.622445 5.187558 4.221664 1.106473 6.928487 8.390679 4.700310 7.050421 7.333990 6.195038 4.705825 0.000000 2.118481 2.119285 8.482884 7.422196 5.460348 3.117891 3.116351 4.438913 6.893535 5.449074 4.442026 1.100899 7.498177 9.335395 4.899860 7.085877 7.607636 6.471045 4.903276 1.841648 0.000000 6.894944 7.760773 2.132329 2.739960 4.697452 6.014037 6.606076 5.054771 4.128227 5.431154 6.379871 7.826786 2.736369 1.102778 4.909420 4.863611 4.430680 5.562747 7.131378 7.746268 8.842364 0.000000 8.217060 8.795711 2.060250 3.799561 5.352406 7.141311 7.536593 6.100316 4.466821 5.867697 6.994114 9.098947 3.315854 1.098699 6.090599 5.207230 4.336589 5.653827 7.601679 9.113809 10.114873 1.816965 0.000000 7.806671 8.853231 2.134437 2.698791 5.199936 6.873705 7.584097 5.672298 4.140531 6.107558 7.282668 8.915457 2.723269 1.102851 5.348540 4.570399 4.350532 6.118324 8.084270 8.997468 9.853657 1.797548 1.817625 0.000000 C10H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:14,10,11,8,9,12,5,7,6,13,4,3,2,1/CRV:2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.1/rA:24OOOO1C3C3C3C3CC3C3CC3CHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s5;s7s10;s1s2;s3s4s9;s3;s8;s9;s9;s10;s11;s12;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5916443 0.3329739 0.3041186 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= 5460 NPrTT= 28290 LenC2= 4958 LenP2D= 16972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.69D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.860473468492 -686.799224674106 0.061248794386 -686.994210741799 -0.194986067693 -686.940567092698 0.053643649101 -687.057987581568 -0.117420488870 -687.082430000792 -0.024442419224 -687.082950854078 -0.000520853286 -687.083133373254 -0.000182519175 -687.083143918135 -0.000010544881 -687.083158393866 -0.000014475731 -687.083157267461 0.000001126405 -687.083158742470 -0.000001475009 -687.083158736311 0.000000006158 -687.083158768535 -0.000000032224 -687.083158772997 -0.000000004462 -687.083158773212 -0.000000000215 -687.083158773234 -0.000000000023 -687.083158773225 0.000000000010 -687.083158773 18 6.839589070014e+02 -3.302761842819e+03 1.083831894710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 939524096 MDV= 856472875 LenX= 856472875 LenY= 856446834 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047436. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.41D-15 1.33D-09 XBig12= 2.74D+02 7.85D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.41D-15 1.33D-09 XBig12= 1.01D+02 2.69D+00. 72 vectors produced by pass 2 Test12= 7.41D-15 1.33D-09 XBig12= 6.33D-01 1.12D-01. 72 vectors produced by pass 3 Test12= 7.41D-15 1.33D-09 XBig12= 4.94D-04 2.24D-03. 55 vectors produced by pass 4 Test12= 7.41D-15 1.33D-09 XBig12= 5.70D-08 2.35D-05. 9 vectors produced by pass 5 Test12= 7.41D-15 1.33D-09 XBig12= 4.69D-12 2.49D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.33D-09 XBig12= 8.16D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 354 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.994 10.675 116.125 -9.776 4.980 77.774 264.860 26.930 256.953 -32.826 26.583 127.525 (Enter /mnt/data/applications/G09/g09/l716.exe) PT955.400S Sat Mar 3 20:10:01 2018 -18.81231 -18.81136 -18.81070 -18.76376 -10.03245 -10.01800 -9.97081 -9.97039 -9.95279 -9.92718 -9.92175 -9.91747 -9.91272 -9.91199 -1.02882 -1.01156 -0.94511 -0.93355 -0.79261 -0.72904 -0.69067 -0.67901 -0.64389 -0.60981 -0.56659 -0.55512 -0.51096 -0.47146 -0.46780 -0.46443 -0.45186 -0.44131 -0.42427 -0.41658 -0.40214 -0.39678 -0.37944 -0.36818 -0.36080 -0.35560 -0.34299 -0.32564 -0.32327 -0.31248 -0.30865 -0.30770 -0.27482 -0.26175 -0.23164 -0.22172 -0.18538 -0.05381 -0.04050 -0.02739 0.02683 0.03954 0.05181 0.06963 0.09025 0.09407 0.10310 0.11664 0.12189 0.13052 0.14612 0.16048 0.16216 0.16588 0.17480 0.17567 0.17796 0.19715 0.20477 0.21674 0.22684 0.23159 0.23535 0.24157 0.24541 0.26764 0.27830 0.28449 0.29702 0.30195 0.31008 0.31662 0.33045 0.34954 0.35463 0.36841 0.37298 0.38260 0.39094 0.40072 0.40493 0.41698 0.42429 0.43532 0.44486 0.46667 0.47359 0.49713 0.50476 0.52236 0.53840 0.58326 0.61205 0.61534 0.63888 0.64911 0.67444 0.71942 0.73190 0.74837 0.77547 0.79673 0.80089 0.81520 0.82495 0.83286 0.83957 0.85511 0.87907 0.92892 0.95061 0.96402 0.97631 0.98371 1.01288 1.02932 1.04254 1.05184 1.07576 1.08427 1.11195 1.13099 1.15590 1.18056 1.20622 1.32402 1.37061 1.42308 1.64258 1.68619 1.73918 1.74846 22.25758 22.42738 22.45831 22.49902 22.52893 22.56366 22.61636 22.65389 22.69651 22.77259 41.49232 41.52434 41.53013 41.54173 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C H H H H H H H H H H -0.265497 -0.263761 -0.260067 -0.243983 0.497885 0.211141 0.167313 -0.473337 -0.640634 -0.423837 -0.327230 -0.203535 0.279384 -0.506131 0.284795 0.244054 0.241537 0.236603 0.250950 0.232346 0.240500 0.244953 0.233649 0.242901 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 O O C C C C C C C C C C -0.265497 -0.263761 -0.260067 -0.243983 0.497885 0.211141 0.167313 -0.188542 -0.155042 -0.187234 -0.076280 0.269310 0.279384 0.215373 0.00000 2.60606923e-01 4.70137905e-01 4.23919171e-01 1.60993887e+02 1.06752379e+01 1.16125344e+02 -9.77638900e+00 4.98017907e+00 7.77741611e+01 -12.3441 -6.9139 -5.0780 -0.0010 -0.0009 -0.0008 16.8738 25.0072 64.4965 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 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