Gaussian 09 GINC-KIMIK2022 CBGUSER 000151994 EM64L-G09RevD.01 2-Sep-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 88.06360000000001 0 1 AuxInfo=1/0/N:5,7,3,2,4,6,1/CRV:3.3,4.3,5.3,6.3/rA:17OC3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s2;s3;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19585.inp" -scrdir="/scratch/" chk=000151994.chk nprocshared=4 mem=7GB #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 000151994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 7 6 7 3 4 8 5 9 6 10 11 12 13 14 15 16 17 1.368 1.4184 1.3411 1.4444 1.0872 1.4936 1.0875 1.3363 1.087 1.0942 1.0945 1.0942 1.0825 1.0941 1.0956 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 5 2 2 6 3 3 3 11 11 12 1 1 4 1 1 1 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 4 8 8 5 9 9 6 10 10 11 12 13 12 13 13 4 14 14 15 16 17 16 17 17 111.2311 123.1437 119.5405 117.3158 123.6799 120.0685 116.2516 122.9987 117.7682 119.2324 109.8835 112.3102 109.8918 108.1617 108.3302 108.1585 122.8906 114.0605 123.0456 108.1375 110.997 111.1622 107.9969 108.0879 110.3336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 4 4 8 8 3 3 8 8 2 2 2 9 9 9 2 2 10 10 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 6 6 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 14 15 16 17 5 9 5 9 6 10 6 10 11 12 13 11 12 13 1 14 1 14 149.9957 -30.6516 -175.9652 65.7426 -57.4662 -179.9589 0.0085 0.0253 179.9927 -179.9952 0.3217 0.0202 -179.6629 -120.4576 -0.0143 120.4308 59.5739 -179.9828 -59.5378 -179.948 0.7571 -0.2693 -179.5642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 74 102 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1849 LenP2D= 6733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.59D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00390 0.00849 0.01499 0.01686 0.02204 0.02254 0.02823 0.02888 0.03232 0.07167 0.07250 0.10241 0.10696 0.12595 0.15791 0.15971 0.16000 0.16000 0.16013 0.16034 0.16064 0.16102 0.16986 0.21267 0.21958 0.22050 0.23150 0.24019 0.32905 0.34021 0.34149 0.34297 0.34320 0.34344 0.34480 0.35118 0.35138 0.35241 0.35900 0.38018 0.42033 0.52318 0.57637 0.59224 RFO step: Lambda=-1.30205042D-08. 1 2 0.00097025 0.00000080 0.00000068 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.64688 2.77155 2.58708 2.75610 2.08204 2.85320 2.08076 2.58068 2.07486 2.09488 2.08800 2.09472 2.08182 2.07885 2.09386 2.09338 2.01099 2.17361 2.06795 2.04163 2.18102 2.06795 2.03422 2.15033 2.06860 2.06426 1.94435 1.94580 1.94423 1.88343 1.85879 1.88350 2.11215 2.03357 2.13746 1.84554 1.94082 1.93997 1.91159 1.91236 1.91238 3.10036 -0.04690 3.11616 1.04265 -1.09304 -3.14045 0.00104 0.00076 -3.14093 3.14117 -0.00018 -0.00005 -3.14139 -2.09696 0.00821 2.11338 1.04473 -3.13329 -1.02811 3.13432 -0.00126 -0.00752 3.14009 0.00000 0.00005 -0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00020 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00005 -0.00003 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00003 -0.00008 -0.00006 0.00003 -0.00001 0.00015 0.00140 0.00168 0.00091 0.00094 0.00085 -0.00007 -0.00005 -0.00003 -0.00002 -0.00003 0.00004 -0.00006 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00044 0.00014 0.00037 0.00007 -0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00009 -0.00006 0.00003 0.00003 0.00003 0.00003 -0.00006 0.00001 -0.00008 0.00007 -0.00006 0.00000 -0.00002 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00007 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00020 0.00003 0.00008 0.00010 0.00007 0.00017 0.00006 0.00007 -0.00004 -0.00011 -0.00015 -0.00001 -0.00006 -0.00041 -0.00041 -0.00040 -0.00030 -0.00030 -0.00029 -0.00014 0.00005 -0.00010 0.00009 0.00003 0.00024 -0.00002 0.00004 -0.00002 0.00006 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 -0.00003 -0.00016 -0.00004 0.00003 0.00002 0.00002 0.00006 -0.00008 0.00007 -0.00011 0.00004 -0.00005 0.00000 -0.00002 0.00002 0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00010 -0.00005 -0.00004 0.00003 0.00000 0.00015 0.00160 0.00171 0.00099 0.00104 0.00091 0.00010 0.00001 0.00004 -0.00006 -0.00014 -0.00011 -0.00007 -0.00004 -0.00039 -0.00040 -0.00040 -0.00030 -0.00031 -0.00031 0.00030 0.00018 0.00027 0.00015 2.64691 2.77179 2.58706 2.75614 2.08202 2.85326 2.08075 2.58065 2.07485 2.09486 2.08798 2.09471 2.08182 2.07883 2.09381 2.09335 2.01083 2.17356 2.06798 2.04165 2.18105 2.06800 2.03413 2.15040 2.06849 2.06430 1.94430 1.94579 1.94421 1.88345 1.85884 1.88351 2.11218 2.03352 2.13746 1.84544 1.94077 1.93993 1.91162 1.91236 1.91252 3.10196 -0.04519 3.11715 1.04369 -1.09213 -3.14035 0.00105 0.00080 -3.14099 3.14103 -0.00029 -0.00012 -3.14144 -2.09734 0.00781 2.11298 1.04444 -3.13360 -1.02842 3.13462 -0.00107 -0.00725 3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.003541 0.000970 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.280960e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 2 3 3 4 4 5 5 5 6 7 7 7 6 7 3 4 8 5 9 6 10 11 12 13 14 15 16 17 1.4007 1.4666 1.369 1.4585 1.1018 1.5098 1.1011 1.3656 1.098 1.1086 1.1049 1.1085 1.1017 1.1001 1.108 1.1078 -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 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 6 3 3 4 2 2 5 2 2 6 3 3 3 11 11 12 1 1 4 1 1 1 15 15 16 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 7 4 8 8 5 9 9 6 10 10 11 12 13 12 13 13 4 14 14 15 16 17 16 17 17 115.2213 124.5384 118.485 116.9766 124.9635 118.4846 116.5519 123.2047 118.5219 118.2734 111.403 111.4859 111.3962 107.9123 106.5007 107.9164 121.017 116.5149 122.4672 105.7419 111.201 111.1519 109.526 109.5702 109.5711 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 6 4 4 8 8 3 3 8 8 2 2 2 9 9 9 2 2 10 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 6 6 7 7 7 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 4 14 15 16 17 5 9 5 9 6 10 6 10 11 12 13 11 12 13 1 14 1 177.6376 -2.6872 178.5429 59.7394 -62.6269 -179.9346 0.0598 0.0435 -179.962 179.9757 -0.0101 -0.0028 -179.9886 -120.1467 0.4704 121.088 59.8588 -179.5241 -58.9066 179.5834 -0.072 -0.4307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 88.06360000000001 AuxInfo=1/0/N:5,7,3,2,4,6,1/CRV:3.3,4.3,5.3,6.3/rA:17OC3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s2;s3;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.712561 0.000000 4.825367 1.341073 0.000000 2.375426 1.444377 2.450060 0.000000 6.192091 2.500133 1.493550 3.843083 0.000000 1.368015 2.444248 3.670844 1.336315 4.944370 0.000000 1.418434 4.690859 5.901772 3.517822 7.173478 2.299740 0.000000 4.041940 1.087178 2.101932 2.170111 2.721600 2.675543 4.781352 0.000000 4.962758 2.107721 1.087478 2.689050 2.202298 4.020681 6.155701 3.070276 0.000000 2.617694 2.175004 2.688848 1.086973 4.181166 2.094266 3.906018 3.117236 2.468675 0.000000 6.793238 3.205852 2.130671 4.456297 1.094249 5.589941 7.875109 3.475789 2.549646 4.684465 0.000000 6.316037 2.654767 2.160983 4.098052 1.094530 4.982890 7.151082 2.414864 3.108729 4.677342 1.772572 0.000000 6.792483 3.205739 2.130713 4.455912 1.094164 5.589584 7.724088 3.475747 2.549515 4.681907 1.774163 1.772468 0.000000 2.061721 2.730244 4.065960 2.129574 5.120427 1.082474 2.423404 2.507774 4.644794 3.079493 5.806275 4.922619 5.809727 0.000000 2.043366 5.629024 6.775785 4.348360 8.111241 3.230303 1.094139 5.813988 6.908828 4.529318 8.781891 8.159486 8.639380 3.486218 0.000000 2.079918 4.961066 6.255511 3.962041 7.419358 2.630617 1.095625 4.843010 6.649238 4.538346 8.087618 7.257411 8.062468 2.337298 1.771521 0.000000 2.082043 4.674460 5.854466 3.645463 7.056794 2.569461 1.095776 4.713630 6.149781 4.080948 7.872534 7.002653 7.481185 2.600621 1.772665 1.798742 0.000000 17.0060518 0.8211033 0.7984950 -9.88590 -9.87979 -0.98485 -0.73407 -0.69206 -0.64239 -0.59451 -0.51945 -0.49733 -0.45525 -0.43056 -0.41632 -0.38839 -0.37205 -0.36352 -0.33388 -0.31888 -0.30627 -0.29933 -0.27433 -0.24418 -0.16719 -0.03269 0.04380 0.06517 0.09814 0.10799 0.12066 0.13301 0.15122 0.15441 0.17871 0.18142 0.18556 0.18937 0.19950 0.22469 0.23708 0.25877 0.26200 0.27367 0.30057 0.31076 0.31931 0.32447 0.34060 0.35396 0.35723 0.36683 0.40737 0.42397 0.44720 0.47074 0.50033 0.52741 0.56143 0.59681 0.64253 0.70126 0.74362 0.77689 0.83586 0.86142 0.87635 0.92152 0.95133 0.97733 1.04747 1.05477 1.07008 1.08050 1.12889 1.20176 1.26213 1.29897 1.34209 1.35110 1.71789 22.34725 22.48268 22.52212 22.61361 22.70851 22.76854 41.53310 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 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 -18.78359 -9.94177 -9.93814 -9.88933 -9.88726 -9.88590 -9.87979 -0.98485 -0.73407 -0.69206 -0.64239 -0.59451 -0.51945 -0.49733 -0.45525 -0.43056 -0.41632 -0.38839 -0.37205 -0.36352 -0.33388 -0.31888 -0.30627 -0.29933 -0.27433 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0.06401 0.12725 -0.05900 -0.05794 0.09562 0.11735 -0.12010 -0.07038 -0.33839 -0.86901 -0.23855 -0.64723 -0.27115 0.76415 0.51683 0.54198 0.52404 -1.43164 -0.50834 0.68167 0.30076 -0.08041 -0.16259 -0.10945 -0.01299 -0.08104 -0.11118 0.06111 -0.33817 0.12182 -0.29726 -0.04195 -0.43986 0.16325 0.05095 0.06207 -0.32807 0.11194 -0.05001 -0.31347 0.13694 0.05655 -0.41439 -0.50983 -0.19804 -0.13480 -1.50510 -0.02056 -0.50801 -0.39452 0.02359 -0.34188 2.06786 -0.69912 0.06972 0.09687 -0.00948 -0.45576 0.30862 0.03926 0.14907 0.14535 -0.01328 0.03149 -0.18055 0.00782 -0.02131 0.01153 0.03337 1 O 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13225 0.85948 0.94355 0.87655 0.99369 1.16656 1.30424 0.13835 0.35664 0.45613 1.17440 0.81410 0.76241 0.44076 0.92313 0.90806 0.79499 0.03968 0.12523 0.23053 1.17441 0.81419 0.75626 0.45970 0.91427 0.90388 0.78263 0.00565 0.12386 0.23984 1.17432 0.81412 0.75567 0.45593 0.91838 0.91905 0.81334 0.03224 0.11796 0.21832 1.17418 0.81434 0.72829 0.69657 0.90059 0.91845 0.92461 0.16722 0.20641 0.21299 1.17441 0.81415 0.77233 0.41320 0.83566 0.90175 0.83998 -0.01211 0.15695 0.25136 1.17429 0.81431 0.75013 0.66173 0.84277 0.86619 0.95972 0.13575 0.15487 0.17560 0.52170 0.25090 0.52151 0.25482 0.51576 0.23601 0.51250 0.26269 0.51476 0.26447 0.51264 0.26347 0.52477 0.26087 0.51703 0.23898 0.51828 0.26877 0.51747 0.26113 0.5851 1.7274 -0.2960 1.8477 -34.7727 -41.5850 -45.3199 5.1098 -0.7459 2.0953 5.7865 -1.0258 -4.7607 5.1098 -0.7459 2.0953 28.7307 -6.0325 0.2104 -0.9954 8.6031 -4.6900 3.4719 -1.0132 0.4896 -0.3391 -1544.0980 -113.0166 -71.7510 26.4380 -9.8400 -5.8880 0.8005 4.3425 -4.7212 -305.1096 -294.3356 -30.5115 2.7644 1.2181 0.5638 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:5,7,3,2,4,6,1/CRV:3.3,4.3,5.3,6.3/rA:17OC3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s2;s3;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.766874 0.000000 4.911006 1.369026 0.000000 2.407933 1.458465 2.503082 0.000000 6.299179 2.553998 1.509848 3.913834 0.000000 1.400670 2.484664 3.748336 1.365635 5.038508 0.000000 1.466642 4.903469 6.160739 3.698997 7.455531 2.421494 0.000000 4.107157 1.101768 2.127645 2.190633 2.772790 2.710895 4.984414 0.000000 5.030264 2.127084 1.101092 2.731060 2.231218 4.091297 6.404546 3.098939 0.000000 2.617914 2.204979 2.763733 1.097970 4.272281 2.119196 4.066838 3.154714 2.532674 0.000000 6.924121 3.281962 2.174892 4.553865 1.108564 5.709437 8.114573 3.543822 2.608860 4.804991 0.000000 6.418047 2.700721 2.173148 4.158336 1.104922 5.063035 7.415259 2.456463 3.137663 4.757749 1.789753 0.000000 6.930003 3.286803 2.174741 4.556737 1.108477 5.714469 8.109624 3.552741 2.603132 4.804409 1.776421 1.789729 0.000000 2.133833 2.771031 4.136986 2.166525 5.206080 1.101652 2.541002 2.535562 4.714530 3.119702 5.915933 4.991872 5.923124 0.000000 2.058319 5.780609 6.964169 4.462384 8.329273 3.314820 1.100082 5.977125 7.074873 4.605881 8.955339 8.373740 8.958544 3.605843 0.000000 2.134043 5.080850 6.381368 4.034216 7.584101 2.725026 1.108023 5.008669 6.731416 4.544496 8.165496 7.443197 8.347567 2.547603 1.803525 0.000000 2.133241 5.089369 6.375573 4.027545 7.588319 2.745293 1.107770 5.042327 6.707373 4.510821 8.360270 7.462202 8.153446 2.616971 1.803809 1.810301 0.000000 18.5243026 0.7745326 0.7506476 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 1953 NPrTT= 9768 LenC2= 1842 LenP2D= 6679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.76D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 88 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.218240705937 -309.265874152857 -0.047633446920 -309.348822693302 -0.082948540445 -309.116866766221 0.231955927081 -309.354849248479 -0.237982482258 -309.382333341268 -0.027484092789 -309.382588564920 -0.000255223652 -309.382625673843 -0.000037108923 -309.382628728745 -0.000003054902 -309.382658840900 -0.000030112154 -309.382658844332 -0.000000003432 -309.382658880205 -0.000000035872 -309.382658911408 -0.000000031203 -309.382658913948 -0.000000002540 -309.382658913986 -0.000000000038 -309.382658913993 -0.000000000007 -309.382658914 16 3.083335275562e+02 -1.268622241139e+03 3.770106106594e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9342088. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30194173e-01 6.79622134e-01 -1.16450854e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001601494 -0.026473714 0.000199602 0.016863546 0.001792360 0.003788981 -0.018195566 -0.001174016 -0.001502031 -0.015606492 -0.008978850 -0.003457275 -0.000107857 -0.001080196 -0.000841835 0.002075260 0.008606005 0.005449017 0.025144611 0.005972513 -0.005643390 -0.000410635 0.008384179 0.003064695 0.001195638 -0.008127313 -0.002568492 0.001225731 -0.006602911 -0.003121203 -0.008145235 -0.003159310 0.004121521 0.001207496 0.005710587 0.002130488 -0.007746680 0.000553822 -0.006050774 -0.003339126 0.014010554 0.004439730 0.003591068 -0.004088690 0.000029001 0.001530832 0.008435372 0.005572129 -0.000884084 0.006219608 -0.005610164 0.026473714 0.008111796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -309.390596439039 -309.390710172164 -0.000113733125 -309.390708867834 0.000001304330 -309.390710655108 -0.000001787273 -309.390797817768 -0.000087162660 -309.390797448088 0.000000369679 -309.390797900123 -0.000000452035 -309.390797916150 -0.000000016027 -309.390797923754 -0.000000007604 -309.390797923855 -0.000000000102 -309.390797923873 -0.000000000018 -309.390797923875 -0.000000000002 -309.390797924 12 3.077827814318e+02 -1.256323810264e+03 3.712457832699e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=9342088. IVT= 43964 IEndB= 43964 NGot= 939524096 MDV= 931093573 LenX= 931093573 LenY= 931085032 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 1 O 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13234 0.85940 0.94753 0.89255 0.95661 1.16568 1.30208 0.14388 0.37968 0.47383 1.17445 0.81414 0.76096 0.46162 0.91125 0.90570 0.78086 0.03542 0.10874 0.24640 1.17445 0.81423 0.75480 0.47887 0.90047 0.90313 0.77065 0.00348 0.11725 0.25063 1.17435 0.81418 0.75318 0.48051 0.90219 0.91751 0.80848 0.02988 0.10702 0.23095 1.17423 0.81437 0.72596 0.71039 0.89090 0.91261 0.91590 0.16867 0.21142 0.21589 1.17450 0.81421 0.77317 0.43536 0.81732 0.89503 0.82207 -0.01745 0.15098 0.25991 1.17437 0.81433 0.74986 0.67679 0.78013 0.88898 0.96185 0.10815 0.17254 0.18863 0.51553 0.27242 0.51563 0.27192 0.51053 0.24908 0.50714 0.27057 0.51062 0.27083 0.50722 0.27070 0.51411 0.27519 0.51324 0.24201 0.51211 0.27041 0.51210 0.26819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.253599 -0.199537 -0.167959 -0.218263 -0.740359 -0.125097 -0.515629 0.212054 0.212446 0.240389 0.222284 0.218549 0.222080 0.210706 0.244752 0.217479 0.219704 0.00000 4.35819975e-01 6.83131146e-01 1.42600586e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1077 1.7363 0.3625 2.0913 -32.3732 -40.9924 -46.3621 5.0094 0.6343 1.2781 7.5361 -1.0832 -6.4529 5.0094 0.6343 1.2781 39.3324 -7.5036 10.2134 1.0090 7.5952 3.4403 4.1660 -2.1876 2.7637 -1.6540 -1594.7920 -111.2708 -69.7575 15.7074 18.5206 -13.6525 -3.1293 22.7254 -6.9731 -320.5957 -315.4816 -31.0012 -2.6062 5.6886 -1.4331 0 -309.3907979 4.279E-9 1.798E-5 5.602875,-0.805324,-4.7975511,3.7243806,0.4715667,0.9502362 C01 [X(C6H10O1)] 0.43582 0.6831311 0.1426006 @ -0.000038047 -0.000040301 -0.000011540 -0.000032002 0.000009649 0.000000481 0.000042813 -0.000008080 -0.000002943 0.000039816 0.000006858 -0.000003277 -0.000035115 0.000008073 0.000001997 -0.000009672 -0.000011192 -0.000010018 0.000044425 0.000058980 0.000015923 -0.000000094 -0.000008925 0.000005871 -0.000008603 0.000003221 -0.000005012 -0.000010822 0.000004740 -0.000006181 0.000007672 -0.000009418 -0.000009142 0.000000861 -0.000009301 0.000007291 0.000006281 0.000005978 -0.000001484 0.000002483 0.000001056 0.000010557 -0.000008610 0.000003318 -0.000000968 -0.000000158 -0.000012918 0.000001127 -0.000001229 -0.000001739 0.000007319 88.06360000000001 AuxInfo=1/0/N:5,7,3,2,4,6,1/CRV:3.3,4.3,5.3,6.3/rA:17OC3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s2;s3;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000151994 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 88.06360000000001 0 1 AuxInfo=1/0/N:5,7,3,2,4,6,1/CRV:3.3,4.3,5.3,6.3/rA:17OC3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s2;s3;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4756.inp" -scrdir="/scratch/" chk=000151994-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 000151994 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 (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| 0.000082 0.000027 0.096360 0.030884 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.266627e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 267.9044376930 90 208 90 27 27 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:5,7,3,2,4,6,1/CRV:3.3,4.3,5.3,6.3/rA:17OC3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s2;s3;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.766874 0.000000 4.911006 1.369027 0.000000 2.407933 1.458466 2.503083 0.000000 6.299179 2.553999 1.509849 3.913834 0.000000 1.400670 2.484663 3.748336 1.365634 5.038508 0.000000 1.466643 4.903469 6.160739 3.698997 7.455532 2.421495 0.000000 4.107157 1.101768 2.127646 2.190633 2.772791 2.710894 4.984414 0.000000 5.030264 2.127084 1.101092 2.731061 2.231219 4.091297 6.404546 3.098939 0.000000 2.617913 2.204979 2.763734 1.097970 4.272282 2.119195 4.066838 3.154714 2.532674 0.000000 6.924121 3.281961 2.174892 4.553865 1.108564 5.709436 8.114573 3.543822 2.608861 4.804991 0.000000 6.418047 2.700721 2.173148 4.158336 1.104922 5.063035 7.415259 2.456463 3.137664 4.757750 1.789753 0.000000 6.930002 3.286803 2.174740 4.556737 1.108477 5.714468 8.109624 3.552742 2.603133 4.804410 1.776422 1.789729 0.000000 2.133833 2.771031 4.136986 2.166524 5.206080 1.101652 2.541002 2.535562 4.714530 3.119702 5.915932 4.991872 5.923124 0.000000 2.058320 5.780609 6.964169 4.462384 8.329273 3.314820 1.100082 5.977124 7.074872 4.605880 8.955339 8.373740 8.958544 3.605843 0.000000 2.134043 5.080850 6.381369 4.034216 7.584101 2.725026 1.108022 5.008669 6.731416 4.544496 8.165496 7.443197 8.347567 2.547603 1.803525 0.000000 2.133241 5.089369 6.375573 4.027544 7.588319 2.745293 1.107770 5.042327 6.707373 4.510821 8.360270 7.462202 8.153446 2.616971 1.803809 1.810301 0.000000 C6H10O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 88.06360000000001 AuxInfo=1/0/N:5,7,3,2,4,6,1/CRV:3.3,4.3,5.3,6.3/rA:17OC3C3C3CC3CHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s1;s2;s3;s4;s5;s5;s5;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;;;; 18.5242975 0.7745325 0.7506476 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= 1953 NPrTT= 9768 LenC2= 1842 LenP2D= 6679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 90 RedAO= T EigKep= 2.76D-03 NBF= 90 NBsUse= 90 1.00D-06 EigRej= -1.00D+00 NBFU= 90 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= 89 89 89 89 89 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -309.236396480244 -309.271332588828 -0.034936108584 -309.344544033502 -0.073211444675 -309.098506949607 0.246037083896 -309.364254813974 -0.265747864368 -309.390543753110 -0.026288939136 -309.390699343542 -0.000155590432 -309.390719675443 -0.000020331901 -309.390730557783 -0.000010882341 -309.390785733600 -0.000055175817 -309.390785435189 0.000000298411 -309.390785807401 -0.000000372212 -309.390785807188 0.000000000212 -309.390785809436 -0.000000002248 -309.390785809475 -0.000000000038 -309.390785809485 -0.000000000010 -309.390785809 16 3.077827986205e+02 -1.256323838315e+03 3.712458161922e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=9342240. IVT= 44116 IEndB= 44116 NGot= 939524096 MDV= 931093421 LenX= 931093421 LenY= 931084880 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= 4095 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=9332732. 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= 4095 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.15D-15 1.85D-09 XBig12= 4.61D+02 2.05D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.15D-15 1.85D-09 XBig12= 1.63D+02 2.90D+00. 51 vectors produced by pass 2 Test12= 3.15D-15 1.85D-09 XBig12= 6.12D-01 1.34D-01. 51 vectors produced by pass 3 Test12= 3.15D-15 1.85D-09 XBig12= 8.48D-05 1.38D-03. 21 vectors produced by pass 4 Test12= 3.15D-15 1.85D-09 XBig12= 6.69D-09 1.27D-05. 2 vectors produced by pass 5 Test12= 3.15D-15 1.85D-09 XBig12= 1.90D-13 5.31D-08. 1 vectors produced by pass 6 Test12= 3.15D-15 1.85D-09 XBig12= 8.78D-17 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 228 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.220 -10.330 58.169 0.171 -0.221 40.811 290.288 -38.469 100.050 1.081 -0.532 58.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT235.300S Sat Sep 2 13:28:39 2017 -18.78819 -9.95010 -9.94613 -9.89460 -9.89119 -9.89037 -9.88452 -0.96186 -0.72420 -0.68452 -0.63885 -0.59102 -0.51476 -0.49131 -0.44952 -0.42353 -0.40849 -0.38252 -0.37103 -0.35590 -0.33192 -0.31835 -0.30302 -0.29653 -0.27923 -0.24410 -0.16253 -0.03697 0.04097 0.04424 0.09285 0.10459 0.11276 0.12997 0.14233 0.14810 0.17294 0.17633 0.17715 0.18458 0.19435 0.22900 0.23070 0.25511 0.26413 0.27200 0.29843 0.30429 0.31055 0.31703 0.33885 0.34559 0.34679 0.36484 0.40153 0.42172 0.44305 0.44818 0.49019 0.49932 0.54336 0.59309 0.62761 0.68308 0.74933 0.75700 0.83854 0.85300 0.87178 0.91722 0.94602 1.00368 1.03191 1.04381 1.06134 1.06516 1.11141 1.19199 1.23659 1.28605 1.33923 1.35454 1.70672 22.33759 22.47974 22.50764 22.60441 22.69181 22.75047 41.52066 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O C C C C C C H H H H H H H H H H -0.253630 -0.199517 -0.167979 -0.218270 -0.740350 -0.124960 -0.515642 0.212055 0.212444 0.240394 0.222280 0.218544 0.222081 0.210620 0.244752 0.217477 0.219700 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O C C C C C C -0.253630 0.012538 0.044465 0.022124 -0.077444 0.085660 0.166287 0.00000 -4.43901259e-01 6.92590454e-01 2.00742789e-02 1.49219615e+02 -1.03300597e+01 5.81692154e+01 1.70977017e-01 -2.20730627e-01 4.08107068e+01 -3.9469 -0.0006 -0.0005 0.0003 6.6997 26.2574 46.2054 98.4346 104.6579 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 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 43.6079 98.4334 104.6572 154.6009 180.5589 238.5895 265.1058 350.1434 356.1234 448.3432 562.2630 773.8609 833.1806 907.2439 909.0143 948.9517 983.5916 1037.8917 1076.4589 1110.3481 1114.4192 1175.4439 1186.5958 1234.7380 1288.5707 1298.8174 1328.3136 1394.3328 1436.7595 1459.9524 1464.7077 1467.1288 1472.2625 1636.3858 1676.7723 2954.9821 2956.9372 3026.2330 3042.5234 3066.2632 3071.2365 3077.2605 3092.8615 3122.5758 3122.9064 1.9646 2.2363 3.2191 1.2910 1.3595 2.0106 3.0828 3.3500 4.2711 3.3199 3.0936 1.5029 1.7949 2.7396 1.1773 2.1578 1.0842 1.4977 2.9773 1.2567 1.9152 1.8501 2.4721 1.3900 1.4998 1.2685 1.3238 1.2346 1.1561 1.0476 1.0502 1.0502 1.0637 5.4643 5.6401 1.0333 1.0363 1.0968 1.1041 1.0950 1.0922 1.0927 1.0911 1.0943 1.0945 0.0022 0.0128 0.0208 0.0182 0.0261 0.0674 0.1277 0.2420 0.3191 0.3932 0.5762 0.5303 0.7341 1.3286 0.5732 1.1448 0.6180 0.9506 2.0327 0.9128 1.4014 1.5061 2.0508 1.2486 1.4673 1.2608 1.3762 1.4142 1.4061 1.3156 1.3275 1.3318 1.3585 8.6209 9.3431 5.3163 5.3384 5.9180 6.0220 6.0658 6.0697 6.0965 6.1493 6.2867 6.2893 2.9477 1.0605 0.7456 0.1767 2.4345 0.0714 7.2714 4.7868 0.1309 9.0547 0.0367 7.5002 0.2263 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