Gaussian 09 GINC-KIMIK2132 CBGUSER 000010714 EM64L-G09RevD.01 17-Apr-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 152.1058 0 1 AuxInfo=1/0/N:9,10,11,7,8,3,4,5,6,12,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24OO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28129.inp" -scrdir="/scratch/" chk=000010714.chk nprocshared=8 mem=31GB #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 000010714 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 24 12 4 7 9 8 10 6 7 11 8 12 13 14 15 16 17 18 19 20 21 22 23 1.3604 0.981 1.234 1.3949 1.395 1.4937 1.3949 1.4937 1.3949 1.395 1.4939 1.3949 1.4566 1.0875 1.0874 1.0957 1.0948 1.0948 1.0948 1.0949 1.0957 1.0963 1.0949 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 7 3 3 8 6 6 7 5 5 8 3 3 5 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 24 7 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 6 6 111.8492 119.9977 120.9631 119.0392 120.0102 120.9579 119.0318 120.0003 121.1145 118.8852 120.007 121.0871 118.9059 119.993 119.9963 120.0107 119.9918 119.1925 120.8104 111.7745 110.619 110.6186 107.1276 107.1221 109.4463 110.6198 110.6108 111.8287 109.4305 107.1062 107.1103 111.3225 111.2216 110.7449 106.2095 106.9888 110.1774 122.2716 112.395 125.3334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 7 7 9 9 4 4 9 9 4 4 4 7 7 7 3 3 10 10 3 3 3 8 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 5 5 12 12 5 5 8 8 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 12 12 4 4 4 4 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 2 6 8 10 8 10 5 13 5 13 15 16 17 15 16 17 6 14 6 14 18 19 20 18 19 20 8 12 8 12 3 13 3 13 21 22 23 21 22 23 4 14 4 14 1 2 1 2 -0.0385 -179.977 0.0009 179.9565 -179.9976 -0.042 -0.0009 179.925 179.9977 -0.0765 -179.9355 -60.6523 60.7885 0.0659 119.3492 -119.2101 -0.0006 -179.1716 -179.9571 0.8719 -60.6129 60.8032 -179.9052 119.3432 -119.2407 0.0508 -0.0003 -179.9949 179.9393 -0.0553 0.0006 -179.9253 -179.9403 0.1338 -170.493 -52.2617 70.6094 9.4472 127.6785 -109.4504 0.0003 179.1577 179.995 -0.8476 149.9302 -30.006 -30.0645 149.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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= 4656 NPrTT= 23724 LenC2= 4425 LenP2D= 15473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.75D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00404 0.00849 0.00850 0.01577 0.01612 0.01674 0.01926 0.02151 0.02155 0.02156 0.02160 0.02164 0.02209 0.06181 0.06876 0.07019 0.07163 0.07193 0.07202 0.07249 0.14323 0.15955 0.15989 0.15999 0.16000 0.16000 0.16002 0.16004 0.16011 0.16034 0.16273 0.16306 0.22745 0.23736 0.24050 0.24965 0.25001 0.25160 0.25270 0.27809 0.33018 0.33058 0.33643 0.33957 0.34077 0.34165 0.34210 0.34256 0.34261 0.34264 0.34321 0.34826 0.35056 0.35243 0.37839 0.39250 0.42382 0.44115 0.44316 0.46487 0.47380 0.50500 0.51744 0.55302 0.89546 RFO step: Lambda=-5.19391783D-08. 1 2 0.00035746 0.00000013 0.00000013 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.67034 1.87953 2.37820 2.70125 2.67377 2.86543 2.66077 2.86797 2.70573 2.67715 2.86634 2.68872 2.80346 2.07329 2.06672 2.08381 2.09230 2.09215 2.09226 2.09233 2.08406 2.08554 2.08659 2.08662 1.87982 2.07695 2.10820 2.09804 2.06537 2.11376 2.10405 2.04351 2.16090 2.07878 2.09064 2.11262 2.07992 2.15386 2.06716 2.06217 2.13603 2.08863 2.05852 1.94456 1.94460 1.94471 1.88365 1.88385 1.85878 1.94838 1.94849 1.93980 1.86117 1.88126 1.88096 1.92584 1.94786 1.94792 1.90090 1.90086 1.83775 2.09073 1.96607 2.22638 0.00007 3.14125 -0.00038 3.14120 3.14116 -0.00045 0.00031 -3.14118 -3.14123 0.00047 3.13537 -1.04305 1.03026 -0.00628 2.09849 -2.11139 -0.00013 3.14158 3.14147 0.00000 -1.03807 1.04334 -3.13911 2.10351 -2.09826 0.00247 -0.00078 3.14057 3.14071 -0.00112 0.00028 -3.14142 -3.14122 0.00027 -3.14014 -1.02408 1.02700 0.00135 2.11741 -2.11470 0.00073 -3.14098 -3.14062 0.00085 -3.13960 0.00154 0.00175 -3.14029 0.00013 -0.00002 -0.00005 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00006 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00003 0.00004 -0.00004 0.00004 -0.00023 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 0.00003 -0.00004 -0.00006 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00002 0.00008 -0.00009 -0.00004 -0.00003 0.00007 -0.00002 0.00000 0.00002 0.00003 0.00001 -0.00004 0.00003 0.00002 0.00001 -0.00005 -0.00005 0.00004 0.00002 0.00001 0.00004 0.00004 -0.00006 -0.00006 0.00005 0.00003 0.00008 -0.00016 0.00002 -0.00003 -0.00017 0.00009 0.00008 0.00001 0.00007 0.00002 0.00005 -0.00001 0.00003 -0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00005 0.00003 -0.00003 -0.00007 0.00000 0.00000 0.00007 -0.00004 0.00003 -0.00011 -0.00004 -0.00008 -0.00007 0.00000 -0.00004 -0.00002 0.00011 -0.00008 0.00005 0.00004 0.00005 0.00009 0.00010 -0.00032 -0.00046 -0.00043 -0.00037 -0.00052 -0.00049 0.00001 -0.00007 -0.00012 -0.00020 -0.00108 -0.00101 -0.00095 -0.00088 0.00018 0.00000 -0.00002 0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00000 -0.00019 0.00000 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00006 -0.00005 -0.00001 -0.00003 0.00004 -0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00009 0.00011 -0.00001 0.00003 0.00004 -0.00006 0.00004 -0.00005 -0.00003 -0.00005 -0.00003 -0.00005 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00004 -0.00005 0.00013 0.00004 0.00002 0.00004 0.00003 -0.00008 -0.00006 -0.00007 0.00012 0.00004 0.00010 0.00002 -0.00005 -0.00003 -0.00003 -0.00002 -0.00046 -0.00051 -0.00047 -0.00048 -0.00053 -0.00049 -0.00012 -0.00003 -0.00004 0.00004 0.00056 0.00060 0.00048 0.00052 0.00041 -0.00003 -0.00006 0.00002 -0.00004 -0.00002 -0.00006 -0.00003 -0.00001 0.00003 -0.00007 0.00006 -0.00025 -0.00003 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00004 -0.00025 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00008 0.00003 -0.00010 -0.00007 0.00001 0.00006 -0.00005 0.00004 0.00001 0.00001 0.00004 -0.00006 0.00005 0.00000 0.00001 -0.00006 -0.00005 0.00005 0.00002 0.00001 0.00002 0.00006 -0.00005 -0.00006 0.00004 -0.00001 0.00009 -0.00017 0.00002 0.00001 -0.00019 0.00000 0.00019 0.00000 0.00010 0.00005 -0.00001 0.00003 -0.00002 -0.00006 -0.00009 -0.00004 -0.00007 -0.00010 -0.00014 -0.00007 -0.00012 -0.00016 -0.00008 0.00003 0.00002 0.00009 0.00008 -0.00009 0.00000 -0.00005 -0.00015 -0.00006 -0.00011 0.00010 0.00015 0.00002 0.00008 -0.00002 0.00001 0.00006 0.00008 -0.00078 -0.00097 -0.00090 -0.00086 -0.00105 -0.00098 -0.00011 -0.00010 -0.00016 -0.00015 -0.00052 -0.00041 -0.00047 -0.00036 2.67075 1.87950 2.37814 2.70127 2.67373 2.86541 2.66072 2.86794 2.70572 2.67719 2.86627 2.68878 2.80321 2.07326 2.06670 2.08381 2.09228 2.09213 2.09224 2.09230 2.08406 2.08554 2.08663 2.08659 1.87957 2.07696 2.10819 2.09804 2.06540 2.11375 2.10404 2.04359 2.16093 2.07867 2.09057 2.11263 2.07998 2.15381 2.06720 2.06218 2.13605 2.08868 2.05846 1.94461 1.94460 1.94471 1.88359 1.88380 1.85883 1.94840 1.94849 1.93982 1.86123 1.88120 1.88090 1.92588 1.94785 1.94801 1.90074 1.90088 1.83777 2.09054 1.96607 2.22657 0.00007 3.14135 -0.00033 3.14119 3.14119 -0.00047 0.00025 -3.14127 -3.14127 0.00040 3.13527 -1.04319 1.03019 -0.00640 2.09833 -2.11147 -0.00010 -3.14158 3.14157 0.00008 -1.03816 1.04335 -3.13916 2.10336 -2.09832 0.00236 -0.00068 3.14072 3.14074 -0.00104 0.00026 -3.14141 -3.14116 0.00035 -3.14092 -1.02505 1.02609 0.00049 2.11637 -2.11568 0.00062 -3.14108 -3.14079 0.00070 -3.14012 0.00113 0.00128 -3.14066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000016 0.001603 0.000357 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.425817e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 4 4 5 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 24 12 4 7 9 8 10 6 7 11 8 12 13 14 15 16 17 18 19 20 21 22 23 1.4131 0.9946 1.2585 1.4294 1.4149 1.5163 1.408 1.5177 1.4318 1.4167 1.5168 1.4228 1.4835 1.0971 1.0937 1.1027 1.1072 1.1071 1.1072 1.1072 1.1028 1.1036 1.1042 1.1042 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 12 4 4 7 3 3 8 6 6 7 5 5 8 3 3 5 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 5 5 5 21 21 22 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 24 7 9 9 8 10 10 7 11 11 8 12 12 5 13 13 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 2 6 6 107.7055 119.0005 120.7907 120.2087 118.3371 121.1096 120.5533 117.0844 123.8105 119.1051 119.7851 121.0444 119.1705 123.4072 118.4394 118.1535 122.3857 119.6698 117.9445 111.4152 111.4171 111.4236 107.925 107.9367 106.5 111.6341 111.64 111.1422 106.6374 107.7882 107.7709 110.3422 111.6042 111.6074 108.9137 108.9112 105.2955 119.7902 112.6475 127.5623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 7 7 9 9 4 4 9 9 4 4 4 7 7 7 3 3 10 10 3 3 3 8 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 5 5 12 12 5 5 8 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 12 12 4 4 4 4 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 2 6 8 10 8 10 5 13 5 13 15 16 17 15 16 17 6 14 6 14 18 19 20 18 19 20 8 12 8 12 3 13 3 13 21 22 23 21 22 23 4 14 4 14 1 2 1 0.0042 179.9804 -0.0218 179.9774 179.975 -0.0258 0.0176 -179.9763 -179.9792 0.0269 179.6433 -59.7623 59.0296 -0.3599 120.2345 -120.9736 -0.0076 -180.0007 179.9932 0.0001 -59.4771 59.7792 -179.858 120.5221 -120.2216 0.1412 -0.0448 179.9413 179.9496 -0.0643 0.016 -179.9901 -179.9787 0.0153 -179.917 -58.6755 58.8425 0.0772 121.3188 -121.1632 0.042 -179.9648 -179.9444 0.0488 -179.8857 0.0882 0.1006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:9,10,11,7,8,3,4,5,6,12,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24OO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272980 0.000000 4.915933 5.070117 0.000000 4.095614 4.766056 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0.02875 0.00858 0.00035 -0.00004 0.00023 0.00006 0.00001 -0.00008 0.00012 -0.00012 -0.00002 0.00002 0.00004 0.00002 0.09573 -0.08654 -0.01691 -0.03045 -0.03758 0.06311 -0.05446 -0.09433 -0.14115 -0.03831 0.11312 -0.05002 0.03130 -0.07045 -0.00159 -0.05807 -0.02136 0.02020 -0.00175 -0.00075 -0.00786 -0.01516 -0.00927 -0.12723 0.03707 -0.01438 0.01967 -0.03071 -0.00284 -0.02014 0.00765 -0.00647 0.00927 0.01420 0.03946 0.18534 -0.01401 0.03130 0.00054 -0.00129 0.01745 0.01263 -0.02269 0.00464 0.03317 -0.00166 0.01750 0.08660 0.01305 0.04136 -0.00207 -0.00985 0.00149 0.00247 0.05834 0.00303 -0.02081 -0.02458 -0.05733 0.01719 0.00841 0.03217 -0.00492 -0.02972 -0.01190 0.00197 -0.03347 -0.01751 -0.00587 0.07309 -0.02065 0.03705 0.03142 0.07085 0.00288 0.03885 0.00006 0.16031 -0.00625 -0.03441 0.08539 -0.02405 0.08273 0.07329 0.03811 -0.24707 -0.04459 0.05091 -0.19937 0.01796 -0.09159 -0.29979 -0.14306 0.43830 -0.43206 0.06891 -0.13959 -0.17312 0.05700 -0.69110 0.34068 0.06255 0.04456 0.16127 0.30494 -0.15828 0.02375 -0.51588 -0.13624 0.38925 0.03460 0.06479 -0.15342 0.00035 -0.06558 0.00573 -0.04873 0.05098 0.58799 0.38157 -0.00402 -0.00321 -0.00690 0.00198 0.00174 0.00335 -0.00107 0.00038 -0.00882 -0.00097 -0.02716 0.01171 0.00045 0.00007 -0.00167 0.00057 0.00015 0.00147 0.00033 0.00065 0.00031 0.00020 0.00014 0.00027 0.00561 0.00645 -0.00733 -0.00936 -0.01063 0.02146 -0.02187 -0.04177 -0.06504 -0.01576 0.07143 -0.03121 0.02673 -0.04081 0.00721 -0.02886 -0.00879 0.02253 -0.00184 -0.00024 -0.00207 -0.01268 -0.01056 -0.09178 0.02733 -0.00563 0.02405 -0.02377 -0.00140 -0.04430 -0.00837 -0.00349 0.02511 0.06281 0.18739 1.35386 -0.14213 0.33366 -0.10395 -0.05364 0.08756 0.13599 -0.19781 -0.00284 0.36723 -0.09701 0.11073 0.84153 0.21990 0.16973 -0.07923 0.05449 0.17074 -0.05010 0.22738 -0.09625 -0.37693 0.05649 -0.47425 0.07727 0.31963 0.09117 -0.18336 -0.45727 0.00820 -0.29230 -0.30703 -0.16761 -0.14915 -0.27869 -0.14548 -0.00841 0.05267 0.01076 0.00819 -0.02490 0.39531 0.38324 0.20922 0.00722 0.15619 0.24609 0.13644 0.03435 0.22149 0.11284 -0.02843 -0.00981 0.01124 -0.28180 0.04155 0.29791 0.60750 -1.20504 1.04930 -0.18334 0.29068 0.22556 -0.19237 0.86604 -0.91584 0.04204 -0.26011 0.20415 0.12612 0.68772 0.23489 -0.24913 -0.38319 0.39618 0.01943 0.15264 -0.28273 0.17235 -0.08004 0.06449 -0.05521 0.04446 -0.18757 -0.34701 -0.02527 0.05417 0.07462 -0.00539 -0.04038 -0.02906 0.00951 -0.02585 0.01295 -0.01868 -0.01307 -0.00902 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13228 0.85945 0.94967 0.87268 1.11289 1.12268 1.24415 0.31475 0.32847 0.47910 1.13248 0.85920 0.97099 0.85741 1.17568 1.17917 1.04213 0.30255 0.36311 0.35884 1.17436 0.81385 0.76034 0.36354 0.91646 0.93375 0.75381 -0.06773 -0.21503 0.19608 1.17432 0.81388 0.75446 0.36983 0.92487 0.91408 0.78005 -0.10244 -0.20070 0.20652 1.17436 0.81381 0.76020 0.37130 0.93501 0.91740 0.74810 -0.06506 -0.19591 0.18387 1.17421 0.81385 0.75264 0.40479 0.89629 0.94137 0.83052 -0.03321 -0.15562 0.22353 1.17433 0.81392 0.75142 0.53923 0.92572 0.93736 0.78089 0.21348 0.26635 0.25738 1.17435 0.81386 0.75343 0.55818 0.93124 0.94986 0.75194 0.13870 0.24770 0.23447 1.17414 0.81427 0.72465 0.72017 0.89235 0.93639 0.92816 0.15820 0.24523 0.22491 1.17414 0.81427 0.72449 0.71857 0.92247 0.90604 0.92756 0.20750 0.19952 0.22358 1.17414 0.81426 0.72498 0.71436 0.92347 0.89398 0.93926 0.17801 0.19257 0.24507 1.17453 0.81376 0.80541 0.21662 0.94477 0.79007 0.75371 0.16085 0.11074 0.15857 0.52098 0.22581 0.51756 0.21227 0.51550 0.24869 0.51216 0.25839 0.51217 0.25847 0.51295 0.26058 0.51303 0.26111 0.51538 0.24863 0.51710 0.26652 0.51189 0.25771 0.50889 0.23228 0.47804 0.14085 2.2215 0.8420 0.6217 2.4557 -66.9807 -64.5324 -73.4224 -5.7963 -3.6890 -1.3176 1.3311 3.7795 -5.1106 -5.7963 -3.6890 -1.3176 -5.3381 2.5720 -1.8230 -13.7492 29.7007 15.6337 -5.4701 1.4080 -1.3351 -0.0659 -1906.2244 -850.2502 -115.2143 -145.0603 -56.6371 -50.3366 -0.3639 4.1584 4.8248 -414.4234 -334.2728 -174.5925 8.4020 1.3908 -0.2920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,10,11,7,8,3,4,5,6,12,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24OO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312499 0.000000 5.020674 5.215515 0.000000 4.126980 4.929519 1.429441 0.000000 3.749155 2.997891 2.493233 2.888717 0.000000 2.410827 2.461907 2.849159 2.480516 1.431812 0.000000 4.835954 4.404385 1.414900 2.450785 1.416688 2.429854 0.000000 2.721842 3.699438 2.436492 1.408021 2.469498 1.422810 2.783738 0.000000 6.499279 6.708526 1.516322 2.561568 3.868336 4.365220 2.541680 3.836787 0.000000 5.013425 6.238569 2.566785 1.517667 4.406294 3.865917 3.852689 2.541335 2.989797 0.000000 4.443132 2.839764 3.858433 4.404192 1.516804 2.601488 2.529455 3.888659 5.064095 5.921848 0.000000 1.413081 1.258490 4.332045 3.818708 2.538065 1.483526 3.806472 2.506565 5.848304 5.044091 3.040911 0.000000 5.829845 5.097219 2.164298 3.438753 2.162743 3.422847 1.097136 3.880841 2.722362 4.728055 2.696016 4.693763 0.000000 2.293341 3.936970 3.432621 2.168666 3.447191 2.163072 3.877198 1.093660 4.725564 2.744152 4.760571 2.678713 4.974331 0.000000 7.154606 7.031155 2.176281 3.479789 4.054694 4.863292 2.638168 4.612727 1.102703 4.081571 4.985379 6.327252 2.351114 5.590813 0.000000 6.877240 7.256570 2.179728 2.886262 4.526141 4.886307 3.279792 4.205818 1.107198 2.956511 5.755005 6.340292 3.495706 4.980724 1.786999 0.000000 6.876815 7.258870 2.179749 2.881496 4.529634 4.886969 3.284067 4.202968 1.107119 2.946362 5.760294 6.341291 3.502520 4.976228 1.787068 1.774230 0.000000 5.743804 6.901024 2.894259 2.183609 4.927245 4.524468 4.223677 3.282546 2.957514 1.107177 6.411356 5.736235 4.981719 3.520799 4.020378 3.079351 2.504584 0.000000 5.739490 6.899136 2.896346 2.183710 4.927546 4.523221 4.225296 3.280917 2.961293 1.107212 6.411943 5.733809 4.984134 3.518004 4.027012 2.518304 3.071451 1.775875 0.000000 4.642474 6.229995 3.480991 2.174153 4.904821 4.059766 4.624918 2.637617 4.080602 1.102837 6.405883 4.980984 5.593616 2.375732 5.163961 4.021535 4.010657 1.785536 1.785368 0.000000 5.512438 3.928381 4.012389 4.866560 2.163912 3.496141 2.597494 4.632413 4.954024 6.355961 1.103622 4.122869 2.291762 5.600450 4.636808 5.677281 5.683574 6.753985 6.755785 6.985426 0.000000 4.391708 2.581194 4.525604 4.934784 2.180185 2.932265 3.275975 4.267417 5.764883 6.427813 1.104175 3.022256 3.479257 5.023118 5.717531 6.552842 6.316034 6.832860 7.057348 6.822962 1.796436 0.000000 4.392321 2.583175 4.525122 4.935235 2.180239 2.933362 3.275123 4.268579 5.763794 6.428429 1.104194 3.023616 3.477681 5.024782 5.717850 6.308766 6.556084 7.057372 6.832987 6.824704 1.796423 1.755478 0.000000 0.994606 2.345282 5.970917 5.118887 4.482576 3.255192 5.678155 3.712126 7.462812 5.993144 4.926069 1.959824 6.621081 3.257521 8.080300 7.850115 7.850166 6.714839 6.710315 5.570334 6.025795 4.742342 4.742940 0.000000 1.5441535 0.6626806 0.4677457 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= 143 143 143 143 143 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 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= 23724 LenC2= 4406 LenP2D= 15355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.12D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.729721893198 -537.747633333832 -0.017911440634 -537.910184797902 -0.162551464070 -537.338677106911 0.571507690991 -537.978942299712 -0.640265192801 -538.029867029850 -0.050924730137 -538.031122761340 -0.001255731491 -538.031177414326 -0.000054652985 -538.031192244982 -0.000014830657 -538.031193484732 -0.000001239749 -538.031158245991 0.000035238741 -538.031158366530 -0.000000120539 -538.031158354714 0.000000011816 -538.031158452567 -0.000000097853 -538.031158463311 -0.000000010745 -538.031158463568 -0.000000000257 -538.031158463603 -0.000000000035 -538.031158463601 0.000000000001 -538.031158464 18 5.362425577611e+02 -2.624785906615e+03 8.657502249682e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.74011069e-01 3.31287496e-01 2.44580751e-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 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004512400 0.029791483 0.014387501 -0.031867497 -0.017033740 -0.011782642 0.011501375 -0.016014845 0.000866624 -0.002695948 0.020222496 -0.001791347 -0.007521294 -0.023811035 -0.000722711 0.000438818 0.012111917 0.001625615 -0.001407744 0.002704296 -0.000110813 0.006806838 0.005756957 -0.000004283 0.004559174 -0.004678836 0.000366456 0.002034942 0.006255242 -0.000796504 -0.000004968 -0.013069581 0.002883799 0.011584581 -0.007716131 -0.002803230 0.000825140 -0.004879783 0.000672307 -0.003291552 0.003248048 0.001236021 -0.000269989 -0.004970873 0.000316460 0.006919087 0.004244450 -0.003745213 0.006916212 0.004655107 0.003161229 0.008188162 0.000704482 0.003514209 0.008327768 0.000388393 -0.003578769 -0.002995478 0.003955044 -0.000184068 0.005244603 -0.004315796 0.000896661 -0.008786333 0.000770163 -0.000587368 -0.008003799 0.000810033 -0.001578850 -0.011014501 0.000872509 -0.002241084 0.031867497 0.008689517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -538.044901538519 -538.044924604995 -0.000023066476 -538.044924641752 -0.000000036757 -538.044924741496 -0.000000099745 -538.044924794723 -0.000000053226 -538.044924803629 -0.000000008907 -538.044924803842 -0.000000000213 -538.044924803879 -0.000000000037 -538.044924803885 -0.000000000006 -538.044924804 9 5.353625000550e+02 -2.597568100338e+03 8.526719746060e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109082. IVT= 82822 IEndB= 82822 NGot= 4160749568 MDV= 4106164727 LenX= 4106164727 LenY= 4106143550 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= 10440 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 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 -18.800604 -18.756879 -10.030240 -9.925766 -9.923718 -9.922317 -9.917322 -9.907385 -9.904333 -9.899536 -9.896524 -9.883717 -1.006043 -0.923958 -0.791691 -0.727132 -0.703964 -0.660453 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2.015829 2.073283 2.574032 1.545427 1.596397 2.553219 2.839348 2.565435 3.505970 2.668093 2.419544 2.163083 2.435373 2.040337 2.629223 2.605869 2.981985 3.066987 2.754385 3.106435 2.835183 2.811230 2.524548 2.990902 2.838059 2.962550 2.871748 2.757200 2.808114 2.545926 2.965104 2.554742 3.060922 2.848754 2.683748 2.668877 2.737043 2.721758 2.674364 2.970343 4.824940 5.232771 57.412816 57.408996 57.406587 57.403373 57.404703 57.395812 57.391487 57.390618 57.396083 57.385253 105.852638 105.840867 5.353625000550D+02 PT1060.200S 2017-04-17T00:09:22.000+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 23 24 O O C C C C C C C C C C H H H H H H H H H H H H -0.416129 -0.241574 0.370578 0.365130 0.356910 0.151626 -0.660071 -0.553750 -0.818472 -0.818135 -0.800101 0.070966 0.253204 0.270165 0.235813 0.229457 0.229358 0.226478 0.225854 0.235983 0.216378 0.230403 0.258827 0.381100 0.00000 -9.92232 -9.91732 -9.90738 -9.90433 -9.89954 -9.89652 -9.88372 -1.00604 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13236 0.85938 0.95206 0.89431 1.09599 1.07468 1.27305 0.32388 0.31886 0.52513 1.13253 0.85916 0.97356 0.86347 1.14053 1.21166 1.02411 0.29012 0.37633 0.38785 1.17444 0.81390 0.75947 0.40882 0.90442 0.91991 0.74037 -0.07322 -0.20661 0.20113 1.17438 0.81392 0.75263 0.41342 0.91407 0.89995 0.77009 -0.10871 -0.20903 0.21203 1.17445 0.81386 0.75962 0.41569 0.92145 0.90578 0.73132 -0.07004 -0.21569 0.18487 1.17430 0.81391 0.74736 0.47629 0.87694 0.92348 0.82191 -0.04661 -0.14602 0.24294 1.17438 0.81395 0.75094 0.55457 0.91347 0.92966 0.77637 0.19558 0.25700 0.26571 1.17439 0.81389 0.75238 0.58436 0.92145 0.94919 0.73999 0.11251 0.25477 0.23614 1.17419 0.81430 0.72278 0.73625 0.87990 0.93211 0.92155 0.15979 0.24577 0.22610 1.17419 0.81430 0.72250 0.73434 0.91287 0.89844 0.92081 0.21215 0.20030 0.22437 1.17418 0.81430 0.72463 0.72561 0.92133 0.87947 0.93413 0.18193 0.18594 0.24655 1.17465 0.81377 0.80411 0.26517 0.92892 0.78080 0.72451 0.14651 0.08776 0.18520 0.51715 0.24455 0.51281 0.20560 0.51183 0.25428 0.50699 0.26343 0.50707 0.26370 0.50799 0.26642 0.50795 0.26633 0.51157 0.25199 0.51347 0.27444 0.50500 0.24781 0.50501 0.24791 0.47322 0.14605 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 C C C C C C C C C C H H H H H H H H H H H H -0.449724 -0.259316 0.357368 0.367242 0.378707 0.115492 -0.631619 -0.539058 -0.812740 -0.814265 -0.788067 0.088596 0.238291 0.281589 0.233884 0.229575 0.229223 0.225588 0.225714 0.236442 0.212090 0.247183 0.247082 0.380721 0.00000 1.07984188e+00 2.23499687e-01 -2.73592311e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7447 0.5681 -0.0695 2.8037 -67.4454 -65.1923 -73.3308 -5.0449 0.1405 -0.1350 1.2108 3.4639 -4.6746 -5.0449 0.1405 -0.1350 10.2295 -1.2810 -6.9520 -11.3531 30.8291 -3.6414 -7.0713 1.4418 -1.7796 -0.5437 -1994.6638 -916.9153 -96.7290 -149.3628 22.3460 -46.0730 11.8163 15.7273 13.9969 -432.9660 -342.0440 -184.5537 6.4116 5.5752 0.7735 0 -538.0449248 5.654E-9 3.529E-5 0.9001658,2.57531,-3.4754758,-3.7507964,0.1044743,-0.1003994 C01 [X(C10H12O2)] 1.0798419 0.2234997 -0.0273592 @ -0.000026621 0.000154381 -0.000000420 0.000024881 0.000062345 -0.000002616 -0.000010020 -0.000002156 -0.000000209 -0.000011235 -0.000005197 -0.000000134 -0.000009174 0.000033985 0.000000400 -0.000085492 0.000010611 0.000000877 0.000019922 -0.000030087 0.000002743 0.000040730 0.000018547 0.000000484 -0.000002818 0.000009873 0.000000154 0.000016009 -0.000022077 0.000004924 -0.000000086 0.000035579 -0.000017418 0.000049573 -0.000202575 0.000003831 -0.000012731 0.000005736 -0.000005428 0.000007299 -0.000005684 -0.000001132 0.000001257 -0.000010158 -0.000002052 -0.000006745 -0.000019260 0.000001729 -0.000006376 -0.000020752 -0.000002835 -0.000002442 -0.000004445 0.000001525 -0.000003132 -0.000002492 0.000005209 0.000014266 -0.000001756 0.000003733 -0.000017330 -0.000002219 -0.000002192 0.000000852 -0.000003217 0.000004510 -0.000001432 0.000002911 -0.000001238 0.000020845 -0.000001891 0.000005553 152.1058 AuxInfo=1/0/N:9,10,11,7,8,3,4,5,6,12,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24OO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000010714 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,10,11,7,8,3,4,5,6,12,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24OO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10029.inp" -scrdir="/scratch/" chk=000010714-Freq.chk nprocshared=8 mem=21GB #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 000010714 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000204 0.000037 0.009300 0.003080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.801348e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.4886960698 144 336 144 44 44 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 0 152.1058 AuxInfo=1/0/N:9,10,11,7,8,3,4,5,6,12,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24OO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.312499 0.000000 5.020674 5.215514 0.000000 4.126980 4.929519 1.429441 0.000000 3.749155 2.997891 2.493233 2.888717 0.000000 2.410827 2.461907 2.849159 2.480517 1.431813 0.000000 4.835954 4.404385 1.414900 2.450785 1.416688 2.429855 0.000000 2.721842 3.699438 2.436492 1.408021 2.469498 1.422810 2.783739 0.000000 6.499279 6.708525 1.516322 2.561568 3.868336 4.365220 2.541680 3.836787 0.000000 5.013425 6.238569 2.566784 1.517666 4.406293 3.865917 3.852689 2.541335 2.989797 0.000000 4.443133 2.839764 3.858434 4.404193 1.516804 2.601488 2.529456 3.888660 5.064095 5.921847 0.000000 1.413082 1.258489 4.332045 3.818709 2.538066 1.483527 3.806473 2.506566 5.848304 5.044091 3.040911 0.000000 5.829845 5.097219 2.164299 3.438754 2.162743 3.422848 1.097136 3.880842 2.722361 4.728055 2.696016 4.693763 0.000000 2.293340 3.936970 3.432620 2.168667 3.447191 2.163072 3.877198 1.093660 4.725564 2.744152 4.760571 2.678713 4.974331 0.000000 7.154605 7.031154 2.176281 3.479789 4.054693 4.863291 2.638167 4.612726 1.102703 4.081570 4.985379 6.327252 2.351114 5.590813 0.000000 6.877240 7.256570 2.179729 2.886262 4.526142 4.886307 3.279793 4.205819 1.107198 2.956511 5.755005 6.340293 3.495707 4.980725 1.786999 0.000000 6.876814 7.258869 2.179749 2.881495 4.529633 4.886968 3.284066 4.202968 1.107120 2.946362 5.760294 6.341291 3.502520 4.976228 1.787068 1.774229 0.000000 5.743804 6.901023 2.894259 2.183608 4.927245 4.524468 4.223677 3.282545 2.957514 1.107177 6.411356 5.736236 4.981720 3.520800 4.020378 3.079351 2.504584 0.000000 5.739490 6.899135 2.896347 2.183709 4.927546 4.523221 4.225296 3.280916 2.961294 1.107212 6.411943 5.733809 4.984135 3.518004 4.027013 2.518304 3.071451 1.775875 0.000000 4.642474 6.229995 3.480991 2.174152 4.904821 4.059766 4.624918 2.637617 4.080603 1.102837 6.405883 4.980984 5.593616 2.375732 5.163961 4.021536 4.010657 1.785536 1.785368 0.000000 5.512438 3.928381 4.012389 4.866561 2.163912 3.496141 2.597494 4.632413 4.954024 6.355960 1.103621 4.122869 2.291762 5.600450 4.636808 5.677281 5.683574 6.753985 6.755785 6.985426 0.000000 4.391708 2.581194 4.525604 4.934784 2.180185 2.932265 3.275975 4.267417 5.764883 6.427812 1.104175 3.022256 3.479257 5.023118 5.717531 6.552842 6.316034 6.832860 7.057348 6.822962 1.796436 0.000000 4.392321 2.583175 4.525122 4.935235 2.180240 2.933362 3.275124 4.268580 5.763793 6.428429 1.104194 3.023616 3.477681 5.024782 5.717850 6.308767 6.556083 7.057372 6.832987 6.824705 1.796422 1.755479 0.000000 0.994607 2.345283 5.970917 5.118887 4.482576 3.255192 5.678156 3.712127 7.462812 5.993144 4.926069 1.959824 6.621081 3.257520 8.080300 7.850116 7.850166 6.714838 6.710315 5.570334 6.025795 4.742342 4.742940 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:9,10,11,7,8,3,4,5,6,12,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1/rA:24OO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s3;s4;s5;s1s2s6;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5441532 0.6626807 0.4677458 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= 23724 LenC2= 4406 LenP2D= 15355. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.12D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.760054773965 -537.755267740940 0.004787033024 -537.920724171706 -0.165456430765 -537.367106423753 0.553617747953 -537.999243984043 -0.632137560290 -538.043398623563 -0.044154639519 -538.044753369854 -0.001354746291 -538.044852108607 -0.000098738753 -538.044863359314 -0.000011250707 -538.044939699057 -0.000076339742 -538.044939400524 0.000000298532 -538.044939898458 -0.000000497934 -538.044939923043 -0.000000024585 -538.044939952927 -0.000000029884 -538.044939953588 -0.000000000662 -538.044939953634 -0.000000000045 -538.044939953633 0.000000000001 -538.044939953635 -0.000000000002 -538.044939954 18 5.353624063718e+02 -2.597567931812e+03 8.526718894169e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 10440 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033394. 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= 10440 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= 5.87D-15 1.33D-09 XBig12= 3.63D+02 1.27D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 1.30D+02 2.39D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 5.86D-01 8.77D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 2.88D-04 2.69D-03. 45 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 2.83D-08 2.51D-05. 8 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 1.88D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 1.01D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 5.34D-15 Solved reduced A of dimension 343 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.378 -2.073 127.839 0.024 0.006 60.287 310.298 -9.919 249.088 0.076 0.013 94.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT651S 2017-04-17T00:11:39.000+02:00 -18.80060 -18.75688 -10.03024 -9.92577 -9.92372 -9.92232 -9.91733 -9.90739 -9.90434 -9.89954 -9.89653 -9.88372 -1.00604 -0.92396 -0.79169 -0.72713 -0.70396 -0.66045 -0.63761 -0.60057 -0.56881 -0.54732 -0.50033 -0.45911 -0.43407 -0.41397 -0.39745 -0.39729 -0.38732 -0.38434 -0.36016 -0.35709 -0.35680 -0.35605 -0.34746 -0.33609 -0.32418 -0.30736 -0.30080 -0.29727 -0.26695 -0.22658 -0.22320 -0.21411 -0.08194 -0.03497 0.00682 0.04654 0.07663 0.09762 0.10378 0.11117 0.11348 0.12804 0.13974 0.13995 0.14855 0.15496 0.16531 0.17085 0.17557 0.17650 0.20356 0.20568 0.21681 0.22533 0.23341 0.25177 0.25799 0.26219 0.27254 0.27797 0.29124 0.29908 0.30862 0.31835 0.32621 0.35966 0.36746 0.37741 0.38435 0.39496 0.39719 0.40781 0.41239 0.41975 0.43125 0.43697 0.44539 0.45524 0.46631 0.49862 0.50415 0.51467 0.54458 0.58621 0.59703 0.61999 0.63307 0.66590 0.68660 0.69857 0.74386 0.75751 0.79390 0.80052 0.83756 0.85848 0.87007 0.90674 0.91543 0.96152 0.99846 0.99932 1.00890 1.03595 1.04948 1.08642 1.09738 1.09874 1.13868 1.14591 1.16616 1.18496 1.19883 1.20855 1.32970 1.34549 1.36102 1.43172 1.62003 1.73980 22.28325 22.49289 22.56664 22.61580 22.62070 22.64619 22.65365 22.69648 22.72663 22.80608 41.47436 41.55873 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 C C C C C C C C C C H H H H H H H H H H H H -0.449722 -0.259310 0.357364 0.367227 0.378665 0.115521 -0.631618 -0.539064 -0.812734 -0.814286 -0.788066 0.088585 0.238293 0.281593 0.233885 0.229580 0.229229 0.225597 0.225724 0.236446 0.212093 0.247186 0.247087 0.380722 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.069000 -0.259310 0.357364 0.367227 0.378665 0.115521 -0.393324 -0.257471 -0.120040 -0.126518 -0.081700 0.088585 0.00000 1.08249758e+00 -2.12065841e-01 1.31283030e-03 1.65377654e+02 -2.07285736e+00 1.27838653e+02 2.42852024e-02 6.18712612e-03 6.02872762e+01 -0.0009 0.0003 0.0007 7.2698 15.0220 16.3072 49.5986 86.3316 116.1818 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.5142 86.2805 116.1788 137.8967 169.9828 180.7330 193.7962 242.4123 291.0758 304.8545 334.9074 351.4530 388.5529 445.9569 466.3888 539.0774 552.5833 577.5833 602.8523 665.5156 704.9135 725.7887 764.0234 794.8240 889.1686 928.5094 970.7830 987.7930 1004.1290 1030.3070 1032.0025 1045.1683 1055.7318 1086.0387 1171.7684 1206.3672 1261.0488 1286.4811 1312.8414 1373.3983 1380.7255 1395.0766 1405.9356 1407.5966 1454.6479 1461.6909 1461.8793 1473.1405 1476.5658 1480.5424 1503.0526 1564.0338 1623.2615 1636.4282 2970.5175 2972.0073 2990.7643 3041.3944 3045.5075 3075.1213 3086.7248 3089.1037 3090.3966 3118.3196 3163.9247 3529.0329 8.3991 3.5782 1.0364 2.1347 1.0427 1.2385 5.1599 3.0038 2.5115 3.1200 3.4646 5.2195 5.3788 2.6687 4.7859 3.5803 1.9542 3.9718 1.6496 4.4216 3.7987 5.9376 4.0278 3.5102 1.2814 1.3879 4.8763 1.4913 1.4674 1.6477 1.4684 1.5807 1.6683 2.3666 2.1270 2.1451 3.0923 1.2662 3.4613 3.9941 4.4239 1.2967 1.1952 1.2915 1.0452 1.0507 1.0937 1.1926 1.0454 1.1634 3.0381 6.7657 6.5940 7.6013 1.0376 1.0385 1.0364 1.0968 1.0965 1.0959 1.0985 1.0979 1.1012 1.0912 1.0916 1.0640 0.0121 0.0157 0.0082 0.0239 0.0178 0.0238 0.1142 0.1040 0.1254 0.1708 0.2290 0.3799 0.4784 0.3127 0.6133 0.6130 0.3516 0.7807 0.3532 1.1538 1.1121 1.8428 1.3853 1.3066 0.5969 0.7050 2.7076 0.8573 0.8717 1.0305 0.9214 1.0174 1.0956 1.6446 1.7207 1.8393 2.8974 1.2347 3.5149 4.4388 4.9690 1.4869 1.3919 1.5076 1.3031 1.3227 1.3772 1.5248 1.3428 1.5025 4.0439 9.7511 10.2371 11.9931 5.3947 5.4044 5.4620 5.9773 5.9924 6.1057 6.1663 6.1728 6.1967 6.2517 6.4385 7.8077 0.6749 0.0164 0.1962 4.8046 0.2619 0.0202 0.2813 0.1381 0.2611 3.7420 0.0570 2.1281 2.2871 21.0173 3.2885 22.1871 29.4424 12.7485 101.4262 15.8672 20.4902 0.1568 8.2379 0.7871 7.9724 6.1122 197.2907 1.4550 22.2720 3.3320 11.4306 17.8438 0.1093 183.4191 38.8066 1.1356 1.1943 3.6283 88.3643 20.7578 7.7215 3.4875 2.2925 30.1497 11.0260 1.1183 1.1881 29.1603 32.1907 13.2809 30.5212 55.2689 40.4114 297.5872 56.8993 8.8062 19.9272 41.0479 0.0856 10.3150 32.6781 3.4263 24.2221 24.6795 1.6563 42.1120 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.45 0.00 0.00 -0.49 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 -0.16 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.16 0.00 0.00 -0.09 0.00 0.00 0.11 0.02 -0.07 -0.02 -0.02 0.07 -0.02 -0.03 0.05 -0.18 0.03 -0.05 -0.18 0.00 0.00 -0.20 0.00 0.00 0.37 0.11 0.14 0.05 -0.11 -0.14 0.05 0.00 0.00 0.34 0.00 0.00 0.12 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.28 0.00 0.00 -0.17 0.00 0.00 -0.19 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.16 0.00 0.00 0.33 -0.15 -0.02 0.36 0.15 0.02 0.36 -0.01 0.07 -0.17 0.01 -0.07 -0.17 0.00 0.00 -0.24 0.00 0.00 -0.26 0.02 -0.07 -0.21 -0.02 0.07 -0.21 0.00 0.00 0.24 0.00 0.00 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