Gaussian 09 GINC-KIMIK2026 CBGUSER 000029735 EM64L-G09RevD.01 3-May-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 208.12599999999992 0 1 AuxInfo=1/0/N:13,16,14,12,6,15,8,11,9,5,10,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s5;s3s7;s10;s9s11;s6;s8;s4s11;s15;s12;s13;s13;s13;s14;s14;s14;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14771.inp" -scrdir="/scratch/" chk=000029735.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 000029735 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 16 16 16 16 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 10 11 11 12 13 13 13 14 14 14 15 16 16 16 7 8 9 24 10 25 15 6 7 9 8 13 10 14 12 11 12 15 17 18 19 20 21 22 23 16 26 27 28 1.3627 1.3584 1.3686 0.9682 1.3641 0.973 1.2457 1.4199 1.3911 1.4059 1.3755 1.4757 1.3937 1.4709 1.4017 1.3981 1.3971 1.4572 1.0866 1.0951 1.0948 1.0948 1.0947 1.0944 1.0944 1.5234 1.0931 1.0931 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 7 9 10 6 6 7 5 5 8 1 1 5 1 1 6 2 2 5 3 3 7 10 10 12 9 9 11 6 6 6 18 18 19 8 8 8 21 21 22 4 4 11 15 15 15 26 26 27 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 24 25 7 9 9 8 13 13 5 10 10 6 14 14 5 12 12 7 11 11 12 15 15 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 16 16 26 27 28 27 28 28 106.8819 109.9423 108.0094 105.7697 135.6989 118.5314 106.372 127.1428 126.4852 110.2251 125.6557 124.1192 110.7514 115.9933 133.2553 121.8452 119.4888 118.666 121.7256 121.8945 116.3799 121.2505 120.1042 118.6452 121.0529 116.9558 121.9913 111.6635 110.8217 110.8175 107.2179 107.219 108.948 111.5578 110.5237 110.5217 107.892 107.9045 108.3226 121.343 118.4801 120.1769 110.3758 110.3846 108.9545 111.4377 107.792 107.7934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 8 8 7 7 24 24 25 25 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 5 8 8 8 1 1 5 5 1 1 1 6 6 6 2 2 5 5 3 3 7 7 10 10 15 15 10 10 12 12 4 4 4 11 11 11 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 15 7 7 8 8 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 16 5 10 6 14 5 12 7 11 8 13 8 13 1 10 1 10 2 12 2 12 1 14 1 14 18 19 20 18 19 20 3 11 3 11 21 22 23 21 22 23 11 17 11 17 12 15 12 15 9 17 9 17 4 16 4 16 26 27 28 26 27 28 -0.0061 179.9738 0.0037 -179.981 0.0316 179.968 0.0004 179.9915 -0.0037 -179.9323 179.9916 0.063 0.0061 -179.9742 -179.9902 0.0296 -0.0763 179.9867 179.9185 -0.0184 0.0001 179.9812 179.9293 -0.0896 179.9913 -60.5486 60.5328 0.0766 119.5366 -119.382 -0.0014 -179.993 179.9758 -0.0158 0.0463 120.0872 -120.009 -179.9341 -59.8932 60.0106 -179.9431 0.0582 -0.0046 179.9967 179.9998 -0.0595 -0.0087 179.932 0.0187 -179.9826 -179.9228 0.0758 0.0352 -179.9439 179.9775 -0.0016 -118.1704 118.1914 0.007 61.8093 -61.8289 179.9867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 168 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6623 LenP2D= 22351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.58D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00456 0.00828 0.01087 0.01151 0.01332 0.01637 0.01728 0.01869 0.01992 0.02043 0.02072 0.02097 0.02106 0.02107 0.02126 0.02148 0.02166 0.02172 0.02288 0.06989 0.07229 0.07339 0.07364 0.07376 0.07547 0.14795 0.15846 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16034 0.16208 0.16556 0.18329 0.23470 0.24564 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25153 0.26917 0.30116 0.33996 0.34189 0.34253 0.34264 0.34265 0.34289 0.34308 0.34325 0.34458 0.34721 0.34837 0.35793 0.36058 0.37416 0.39230 0.40807 0.42408 0.42969 0.44969 0.45495 0.46999 0.49134 0.50594 0.51419 0.52317 0.52787 0.53499 0.54204 0.85539 RFO step: Lambda=-1.75933875D-06. 1 2 3 0.00146114 0.00000253 0.00000000 0.00000159 0.00000074 0.00000074 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 R26 R27 R28 R29 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 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.67135 2.69631 2.66576 1.86758 2.63544 1.87891 2.39120 2.76175 2.67056 2.69008 2.62050 2.85022 2.65800 2.82811 2.64899 2.70342 2.71302 2.83468 2.06371 2.08464 2.09390 2.09389 2.08246 2.08879 2.08881 2.89738 2.08961 2.08961 2.07970 1.84599 1.94092 1.90774 1.85960 2.38298 2.04060 1.86409 2.22485 2.19425 1.92131 2.15718 2.20469 1.93379 2.02027 2.32912 2.16306 2.05130 2.06882 2.10847 2.14676 2.02796 2.06550 2.12968 2.08800 2.15879 2.04100 2.08339 1.94087 1.95193 1.95192 1.86354 1.86357 1.88738 1.91767 1.94832 1.94837 1.88369 1.88366 1.87968 2.13716 2.08493 2.06110 1.94712 1.94717 1.88444 1.87899 1.90274 1.90272 0.00000 3.14158 -0.00001 3.14153 0.00013 -3.14150 -0.00011 3.14149 -0.00002 -3.14156 -3.14157 0.00007 0.00001 -3.14157 3.14157 -0.00001 -0.00006 3.14157 3.14157 0.00002 0.00002 -3.14152 3.14157 0.00003 -3.14115 -1.05950 1.06035 0.00049 2.08214 -2.08119 0.00003 -3.14157 -3.14158 0.00001 0.00113 2.09028 -2.08801 -3.14052 -1.05137 1.05352 -3.14159 0.00002 -0.00003 3.14157 3.14157 0.00001 -0.00002 -3.14158 0.00003 -3.14157 3.14159 -0.00001 0.00075 3.14092 -3.14081 -0.00064 -2.09106 2.08976 -0.00065 1.05191 -1.05045 -3.14087 -0.00029 0.00031 -0.00017 -0.00024 -0.00030 -0.00019 0.00011 -0.00015 0.00018 0.00015 0.00010 0.00013 0.00013 -0.00009 0.00007 0.00002 -0.00010 -0.00012 0.00001 -0.00004 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00008 0.00001 0.00000 -0.00002 -0.00007 -0.00001 -0.00006 0.00001 -0.00005 0.00004 -0.00002 -0.00006 0.00008 0.00009 -0.00001 -0.00008 -0.00002 -0.00026 0.00028 0.00004 -0.00002 -0.00002 -0.00006 0.00014 -0.00007 0.00020 0.00003 -0.00023 -0.00007 -0.00009 0.00016 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00003 0.00006 0.00011 -0.00017 0.00004 0.00000 0.00001 0.00006 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00007 -0.00003 0.00003 0.00002 -0.00008 -0.00002 0.00013 0.00016 0.00007 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00008 -0.00003 -0.00009 -0.00004 -0.00005 -0.00002 -0.00004 0.00001 -0.00006 -0.00007 0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 0.00001 0.00001 0.00000 -0.00009 -0.00013 -0.00012 0.00001 0.00004 -0.00005 0.00005 -0.00003 -0.00002 0.00003 -0.00007 0.00004 0.00000 -0.00008 0.00009 -0.00001 -0.00004 0.00005 -0.00003 0.00004 -0.00001 -0.00002 0.00013 -0.00011 -0.00001 0.00010 -0.00009 -0.00002 -0.00003 -0.00002 0.00004 0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00006 0.00009 -0.00014 -0.00004 -0.00004 0.00006 -0.00012 0.00008 0.00008 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 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00001 -0.00010 0.00011 0.00000 -0.00012 0.00010 -0.00001 -0.00047 0.00081 -0.00019 -0.00048 -0.00053 -0.00038 0.00003 -0.00042 0.00022 0.00026 0.00007 0.00038 0.00022 -0.00027 0.00020 -0.00004 -0.00025 -0.00029 -0.00012 -0.00019 -0.00006 -0.00006 -0.00018 -0.00006 -0.00006 0.00022 -0.00003 -0.00006 -0.00014 -0.00021 0.00014 -0.00009 0.00003 -0.00022 0.00019 0.00007 -0.00034 0.00027 0.00022 -0.00007 -0.00015 -0.00011 -0.00123 0.00134 0.00001 0.00002 -0.00003 -0.00026 0.00057 -0.00031 0.00068 -0.00013 -0.00055 -0.00038 -0.00076 0.00113 0.00043 0.00000 0.00001 -0.00033 -0.00034 0.00021 -0.00019 0.00022 0.00022 -0.00006 -0.00005 -0.00016 0.00005 0.00017 -0.00021 0.00039 0.00018 -0.00006 0.00101 -0.00080 -0.00078 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00004 0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00005 -0.00018 0.00009 -0.00008 -0.00022 0.00006 -0.00005 -0.00006 -0.00006 -0.00007 0.00011 0.00005 0.00015 0.00009 0.00003 0.00013 0.00007 0.00003 0.00008 0.00004 0.00013 0.00006 0.00014 0.00007 -0.00015 -0.00011 -0.00009 -0.00005 -0.00299 0.00292 -0.00306 0.00285 0.00335 0.00166 0.00256 -0.00238 -0.00407 -0.00317 -0.00034 0.00097 -0.00012 -0.00046 -0.00051 -0.00036 0.00001 -0.00044 0.00014 0.00023 -0.00001 0.00034 0.00017 -0.00029 0.00017 -0.00003 -0.00030 -0.00036 -0.00008 -0.00019 -0.00007 -0.00007 -0.00018 -0.00007 -0.00007 0.00011 -0.00002 -0.00005 -0.00015 -0.00030 0.00001 -0.00021 0.00004 -0.00018 0.00014 0.00012 -0.00038 0.00025 0.00025 -0.00014 -0.00011 -0.00011 -0.00131 0.00142 0.00000 -0.00001 0.00001 -0.00029 0.00061 -0.00032 0.00066 0.00001 -0.00067 -0.00039 -0.00066 0.00105 0.00040 -0.00003 -0.00002 -0.00029 -0.00030 0.00021 -0.00022 0.00021 0.00021 -0.00004 -0.00004 -0.00014 0.00010 0.00025 -0.00036 0.00035 0.00013 0.00000 0.00089 -0.00073 -0.00071 0.00000 -0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00004 0.00005 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00004 -0.00016 0.00008 -0.00008 -0.00020 0.00004 -0.00005 -0.00006 -0.00006 -0.00007 0.00011 0.00005 0.00016 0.00009 0.00002 0.00014 0.00007 0.00003 0.00008 0.00004 0.00013 0.00006 0.00014 0.00008 -0.00015 -0.00011 -0.00009 -0.00005 -0.00300 0.00292 -0.00307 0.00286 0.00325 0.00178 0.00257 -0.00249 -0.00396 -0.00318 2.67101 2.69728 2.66564 1.86713 2.63493 1.87855 2.39122 2.76131 2.67070 2.69031 2.62049 2.85056 2.65818 2.82782 2.64916 2.70340 2.71271 2.83432 2.06362 2.08445 2.09383 2.09382 2.08228 2.08873 2.08874 2.89749 2.08958 2.08956 2.07955 1.84568 1.94093 1.90753 1.85964 2.38280 2.04074 1.86421 2.22448 2.19450 1.92156 2.15704 2.20458 1.93368 2.01896 2.33055 2.16306 2.05128 2.06884 2.10817 2.14737 2.02765 2.06616 2.12969 2.08733 2.15840 2.04034 2.08444 1.94127 1.95190 1.95190 1.86325 1.86326 1.88759 1.91745 1.94853 1.94857 1.88365 1.88362 1.87954 2.13726 2.08517 2.06074 1.94747 1.94730 1.88445 1.87988 1.90201 1.90202 0.00000 3.14157 0.00000 3.14153 0.00009 -3.14152 -0.00007 3.14155 0.00001 -3.14157 -3.14156 0.00004 -0.00001 -3.14158 3.14157 0.00000 -0.00004 3.14158 3.14158 0.00001 -0.00001 -3.14153 3.14157 0.00006 -3.14120 -1.05967 1.06043 0.00041 2.08194 -2.08115 -0.00002 3.14156 3.14155 -0.00007 0.00124 2.09032 -2.08785 -3.14044 -1.05135 1.05367 -3.14151 0.00005 0.00006 -3.14157 -3.14149 0.00007 0.00012 -3.14150 -0.00012 3.14150 3.14150 -0.00006 -0.00225 -3.13934 3.13931 0.00222 -2.08781 2.09154 0.00191 1.04942 -1.05442 3.13914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000311 0.000085 0.006573 0.001462 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.938958e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 5 5 6 6 7 8 9 10 11 11 12 13 13 13 14 14 14 15 16 16 16 7 8 9 24 10 25 15 6 7 9 8 13 10 14 12 11 12 15 17 18 19 20 21 22 23 16 26 27 28 1.4136 1.4268 1.4107 0.9883 1.3946 0.9943 1.2654 1.4615 1.4132 1.4235 1.3867 1.5083 1.4066 1.4966 1.4018 1.4306 1.4357 1.5 1.0921 1.1031 1.108 1.108 1.102 1.1053 1.1053 1.5332 1.1058 1.1058 1.1005 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A43 A44 A45 A46 A47 A48 7 9 10 6 6 7 5 5 8 1 1 5 1 1 6 2 2 5 3 3 7 10 10 12 9 9 11 6 6 6 18 18 19 8 8 8 21 21 22 4 4 11 15 15 15 26 26 27 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 8 24 25 7 9 9 8 13 13 5 10 10 6 14 14 5 12 12 7 11 11 12 15 15 11 17 17 18 19 20 19 20 20 21 22 23 22 23 23 11 16 16 26 27 28 27 28 28 105.7673 111.2066 109.3054 106.5473 136.5349 116.9178 106.8043 127.4747 125.721 110.0832 123.5976 126.3192 110.7979 115.7531 133.449 123.9345 117.5306 118.5349 120.8062 123.0 116.1938 118.3447 122.0217 119.6336 123.6896 116.9407 119.3697 111.2036 111.8373 111.8367 106.7729 106.7745 108.1386 109.8746 111.6305 111.6331 107.9275 107.9256 107.6975 122.4502 119.4575 118.0923 111.5619 111.5644 107.9707 107.6584 109.0188 109.018 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 8 8 7 7 24 24 25 25 7 7 9 9 6 6 9 9 6 6 7 7 5 5 13 13 5 5 5 8 8 8 1 1 5 5 1 1 1 6 6 6 2 2 5 5 3 3 7 7 10 10 15 15 10 10 12 12 4 4 4 11 11 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 15 7 7 8 8 9 9 10 10 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 13 13 13 13 13 13 10 10 10 10 14 14 14 14 14 14 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 16 5 10 6 14 5 12 7 11 8 13 8 13 1 10 1 10 2 12 2 12 1 14 1 14 18 19 20 18 19 20 3 11 3 11 21 22 23 21 22 23 11 17 11 17 12 15 12 15 9 17 9 17 4 16 4 16 26 27 28 26 27 0.0002 179.9993 -0.0008 179.9966 0.0077 -179.9945 -0.0062 179.9943 -0.0009 -179.9983 -179.9987 0.0038 0.0004 -179.9986 179.9987 -0.0003 -0.0037 179.9985 179.9987 0.0009 0.001 -179.9958 179.9986 0.0018 -179.9749 -60.7051 60.7537 0.0281 119.2979 -119.2433 0.0019 180.0015 180.0009 0.0004 0.0646 119.7641 -119.6342 -179.9387 -60.2393 60.3625 -179.9996 0.001 -0.0016 -180.0011 -180.0015 0.0004 -0.0011 -179.9992 0.0018 180.0012 179.9999 -0.0007 0.0429 -180.0385 180.0448 -0.0366 -119.8088 119.7347 -0.0373 60.2701 -60.1864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:13,16,14,12,6,15,8,11,9,5,10,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s5;s3s7;s10;s9s11;s6;s8;s4s11;s15;s12;s13;s13;s13;s14;s14;s14;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683306 0.000000 2.905825 5.577805 0.000000 5.181649 5.979294 2.552233 0.000000 2.258929 2.424866 3.701947 5.032891 0.000000 2.249765 3.148790 4.631041 6.323886 1.419861 0.000000 1.362716 3.672140 2.408851 4.197491 1.391074 2.241575 0.000000 1.358402 4.424761 4.220040 6.344098 2.238109 1.375534 2.185722 0.000000 3.569142 1.368625 4.209503 4.790723 1.405858 2.617176 2.404105 3.635199 0.000000 2.452231 4.213697 1.364115 2.810172 2.460146 3.591421 1.393674 3.538180 2.845468 0.000000 3.668818 3.677173 2.414708 2.358732 2.796976 4.178892 2.372450 4.524187 2.436585 1.398098 0.000000 4.096203 2.392988 3.690665 3.597862 2.414873 3.809267 2.742681 4.564109 1.401656 2.435855 1.397141 0.000000 3.675921 3.230435 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13222 0.85939 0.94730 0.87205 1.01427 1.21943 1.24834 0.15705 0.34647 0.45153 1.13222 0.85950 0.94490 0.88611 1.07226 1.09699 1.31900 0.24629 0.32650 0.52494 1.13231 0.85934 0.95733 0.88815 1.17130 0.99218 1.30111 0.33426 0.20681 0.50344 1.13251 0.85916 0.97610 0.85995 1.32077 1.11932 0.93811 0.40239 0.23766 0.34787 1.17415 0.81380 0.74793 0.40351 0.92686 0.92717 0.84275 -0.04477 -0.05566 0.24681 1.17419 0.81392 0.74192 0.34132 0.90219 0.90985 0.85011 -0.11325 -0.04122 0.23814 1.17416 0.81375 0.75818 0.30195 0.87239 0.85803 0.90545 -0.02866 0.09746 0.22893 1.17436 0.81388 0.77052 0.30850 0.80490 0.89895 0.85492 -0.05628 0.00898 0.20620 1.17430 0.81384 0.76375 0.30705 0.95475 0.78081 0.84500 0.05548 0.02591 0.19256 1.17426 0.81381 0.76467 0.31021 0.93531 0.81902 0.84296 0.22994 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-240.2104 -0.0312 -0.0285 -10.2939 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:13,16,14,12,6,15,8,11,9,5,10,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s5;s3s7;s10;s9s11;s6;s8;s4s11;s15;s12;s13;s13;s13;s14;s14;s14;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818442 0.000000 2.903090 5.696182 0.000000 5.347745 6.104772 2.739032 0.000000 2.316767 2.501685 3.769324 5.198014 0.000000 2.316005 3.275897 4.708415 6.529622 1.461458 0.000000 1.413615 3.746230 2.435685 4.336845 1.413198 2.304220 0.000000 1.426825 4.556416 4.285774 6.562273 2.287057 1.386710 2.265013 0.000000 3.634742 1.410659 4.287399 4.920471 1.423528 2.679965 2.417649 3.702071 0.000000 2.485399 4.301882 1.394616 2.941143 2.515976 3.675772 1.406554 3.623562 2.893922 0.000000 3.743138 3.755512 2.482899 2.426569 2.878698 4.298167 2.408607 4.643046 2.501755 1.430590 0.000000 4.138850 2.404786 3.763956 3.702426 2.428558 3.866580 2.733074 4.625196 1.401785 2.461293 1.435667 0.000000 3.773580 3.388404 6.200259 7.861119 2.663259 1.508271 3.774689 2.576835 3.419233 5.100832 5.521634 4.789903 0.000000 2.476116 5.923340 5.330046 7.822271 3.772877 2.648984 3.659599 1.496573 5.175697 4.928997 6.067037 6.120468 3.299391 0.000000 5.042647 4.936037 2.987288 1.265371 4.377447 5.796955 3.811202 6.074202 3.851434 2.563684 1.500047 2.537903 7.011144 7.453630 0.000000 6.340823 5.058902 4.515163 2.420773 5.237430 6.698815 5.005272 7.211930 4.330178 3.932659 2.601336 2.933770 7.719042 8.657236 1.533226 0.000000 5.229280 2.563652 4.661156 3.998331 3.403767 4.784656 3.825023 5.657365 2.131845 3.451456 2.188979 1.092067 5.518229 7.153657 2.735723 2.511128 0.000000 4.104471 4.489530 6.797234 8.694765 3.550872 2.166882 4.447366 2.718619 4.472187 5.835965 6.428171 5.814488 1.103145 2.896358 7.927737 8.726670 6.589960 0.000000 4.390708 3.205874 6.628700 8.093255 3.021513 2.178517 4.228605 3.303303 3.490009 5.464470 5.724075 4.856388 1.108042 4.050387 7.173408 7.754946 5.466600 1.774870 0.000000 4.390536 3.206685 6.628757 8.093381 3.021795 2.178508 4.228695 3.303002 3.490596 5.464648 5.724456 4.856932 1.108039 4.049818 7.173809 7.755273 5.467245 1.774886 1.794422 0.000000 2.503544 6.695030 5.064260 7.713601 4.357961 3.486266 3.883357 2.139032 5.780990 4.959592 6.246647 6.541995 4.345240 1.101992 7.523222 8.843958 7.616021 3.997836 5.074073 5.073918 0.000000 3.223152 6.218039 6.037015 8.478999 4.261379 3.034578 4.305207 2.163579 5.603825 5.591671 6.667619 6.625167 3.366807 1.105342 8.070241 9.225883 7.622339 2.783964 3.883972 4.275656 1.784951 0.000000 3.222378 6.218700 6.035888 8.477913 4.261540 3.035259 4.304725 2.163617 5.604091 5.590936 6.667128 6.625091 3.368284 1.105350 8.069590 9.225257 7.622357 2.786210 4.277783 3.884477 1.784935 1.785051 0.000000 4.801770 0.988283 6.161270 6.894335 2.575956 2.877451 3.966400 4.250195 1.993807 4.791317 4.488589 3.243789 2.602773 5.483467 5.776733 6.010857 3.534892 3.677346 2.367492 2.368451 6.363575 5.691156 5.692127 0.000000 2.396986 6.081246 0.994277 3.713640 3.871628 4.521360 2.458514 3.823600 4.681912 1.962242 3.291529 4.422531 6.028616 4.657426 3.965945 5.486102 5.405382 6.478851 6.536956 6.536913 4.248848 5.383713 5.382459 6.405950 0.000000 6.550605 4.768646 4.996097 3.156150 5.240264 6.677756 5.187745 7.304405 4.211790 4.268543 2.908634 2.904756 7.587160 8.767528 2.195371 1.105772 2.303317 8.620192 7.465610 7.677532 9.031737 9.217824 9.388609 5.728348 5.927512 0.000000 6.549657 4.767947 4.995467 3.155778 5.239341 6.676770 5.186848 7.303393 4.211002 4.267810 2.908081 2.904138 7.586174 8.766467 2.195406 1.105776 2.303020 8.619266 7.676181 7.464969 9.030920 9.387925 9.216136 5.727597 5.926810 1.785297 0.000000 7.175884 6.156479 5.029792 2.495660 6.262575 7.720133 5.900605 8.145703 5.416836 4.705632 3.502804 4.016283 8.787977 9.558986 2.145497 1.100531 3.601774 9.780109 8.834871 8.835073 9.664305 10.147975 10.147125 7.110891 6.023556 1.796398 1.796393 0.000000 0.9368944 0.3609256 0.2618570 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= 178 179 179 179 179 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7260 NPrTT= 37500 LenC2= 6593 LenP2D= 22114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.86D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.045049548703 -764.044012145754 0.001037402950 -763.438011062685 0.606001083069 -764.265708782387 -0.827697719702 -764.279199169312 -0.013490386925 -764.351139562112 -0.071940392800 -764.384862456068 -0.033722893956 -764.385897788243 -0.001035332175 -764.386133762680 -0.000235974438 -764.386193683005 -0.000059920325 -764.386219165235 -0.000025482229 -764.386231537005 -0.000012371771 -764.386234187792 -0.000002650786 -764.386126343888 0.000107843904 -764.386126536398 -0.000000192510 -764.386126481964 0.000000054434 -764.386126572794 -0.000000090830 -764.386126577800 -0.000000005006 -764.386126577959 -0.000000000159 -764.386126577958 0.000000000001 -764.386126577986 -0.000000000028 -764.386126578 21 7.621859489102e+02 -3.974875435000e+03 1.354325760947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.89790032e+00 6.89004699e-01 4.14726507e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016556722 -0.045403777 0.000001335 0.008778754 0.026507235 0.000025448 0.012297961 -0.013685467 -0.000013997 0.017555543 -0.029127193 0.000001902 0.010600143 0.007714921 0.000008237 -0.015631495 -0.001791562 -0.000063912 0.029631822 0.008571475 0.000006459 -0.028559043 0.011435094 0.000048433 0.015842420 -0.012728500 -0.000080609 -0.009592620 0.000171982 -0.000014035 0.013378672 0.001999188 0.000042107 -0.022744821 0.022470738 0.000016480 -0.008082253 0.004003760 0.000066981 -0.009144287 -0.002181664 0.000017160 0.015289680 0.009971889 -0.000003367 0.000814065 -0.002766333 0.000012767 0.003515703 0.001121708 -0.000002195 -0.004975578 -0.000419446 0.000002502 -0.001830262 0.006729052 0.006418767 -0.001827048 0.006728768 -0.006448781 0.002318766 -0.003744254 -0.000011653 -0.006354371 0.000220907 0.004684892 -0.006377198 0.000200986 -0.004704261 -0.017591857 0.006301276 0.000001322 -0.013091874 -0.016105952 0.000002102 -0.001672452 0.008949152 0.003394061 -0.001669562 0.008956839 -0.003406385 0.002564470 -0.004100823 -0.000001762 0.045403777 0.011182969 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -764.404910723124 -764.404922161960 -0.000011438836 -764.404919083363 0.000003078597 -764.404930276063 -0.000011192700 -764.404931076604 -0.000000800541 -764.404931102875 -0.000000026271 -764.404931109205 -0.000000006331 -764.404931110584 -0.000000001379 -764.404931110623 -0.000000000038 -764.404931110629 -0.000000000006 -764.404931111 10 7.608693126928e+02 -3.926882993670e+03 1.331199789633e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13238 0.85929 0.95178 0.90525 0.98590 1.18290 1.25189 0.19978 0.36096 0.46796 1.13230 0.85944 0.94756 0.90180 1.06928 1.06251 1.32273 0.27016 0.32836 0.53324 1.13235 0.85934 0.95625 0.90143 1.16028 0.97892 1.30285 0.34502 0.22253 0.51045 1.13256 0.85912 0.97931 0.86494 1.30386 1.11441 0.94015 0.40037 0.25038 0.35200 1.17423 0.81386 0.74576 0.44653 0.90932 0.91039 0.83260 -0.06412 -0.12759 0.24958 1.17428 0.81398 0.74097 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0.14850 0.50595 0.25785 0.50594 0.25781 0.50636 0.23336 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 25 26 27 28 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.298063 -0.427371 -0.369422 -0.197103 0.109437 0.185532 0.005050 0.221828 0.065670 -0.020298 0.355311 -0.500606 -0.845434 -0.798721 0.094296 -0.797596 0.265698 0.249713 0.239460 0.239531 0.257767 0.244951 0.244988 0.371056 0.371595 0.236197 0.236251 0.260281 0.00000 -2.94531075e+00 8.49784193e-01 -1.12422555e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4862 2.1599 -0.0003 7.7916 -85.4791 -92.8239 -94.8058 11.1196 0.0005 0.0000 5.5572 -1.7877 -3.7695 11.1196 0.0005 0.0000 -96.4603 -30.8065 -0.1180 -41.5356 54.4957 -0.0366 3.2245 -3.2709 -0.0341 0.0026 -3650.7909 -1342.6659 -114.4710 187.9025 -0.1354 -36.6548 -0.0253 -0.0975 -0.0025 -858.2797 -642.8926 -250.9586 0.0304 -0.0525 -11.5698 0 -764.4049311 7.871E-9 1.553E-4 4.1316163,-1.3290819,-2.8025344,8.2671619,0.0003713,0.00001 C01 [X(C12H12O4)] -2.9453108 0.8497842 -0.0001124 @ 0.000459331 -0.000119657 -0.000002737 -0.000171442 -0.000123462 0.000000430 -0.000273846 0.000132988 0.000003899 0.000024145 -0.000106519 0.000059413 -0.000195505 0.000024076 0.000003818 0.000308160 -0.000014792 -0.000000684 -0.000393139 -0.000327381 -0.000002983 -0.000459887 0.000274479 0.000001623 -0.000083459 0.000325147 -0.000004373 0.000364014 -0.000388620 0.000003384 -0.000242570 0.000083982 0.000044072 0.000413161 -0.000107639 0.000006689 -0.000031036 0.000091396 0.000000743 0.000194084 -0.000119037 0.000000397 -0.000083690 -0.000000451 -0.000172338 -0.000196541 0.000193387 0.000054134 -0.000084934 0.000081267 0.000002674 0.000019025 0.000061577 -0.000001366 -0.000027869 -0.000017263 0.000016620 -0.000028355 -0.000016171 -0.000016104 0.000003906 0.000040408 0.000001359 -0.000017187 -0.000009276 -0.000014894 -0.000016161 -0.000010212 0.000013757 0.000240890 -0.000032815 -0.000000706 0.000138020 0.000138083 -0.000001058 0.000080973 -0.000036492 0.000049310 0.000070995 -0.000055124 -0.000048018 -0.000011084 0.000038121 0.000002938 208.12599999999992 AuxInfo=1/0/N:13,16,14,12,6,15,8,11,9,5,10,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s5;s3s7;s10;s9s11;s6;s8;s4s11;s15;s12;s13;s13;s13;s14;s14;s14;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000029735 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:13,16,14,12,6,15,8,11,9,5,10,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s5;s3s7;s10;s9s11;s6;s8;s4s11;s15;s12;s13;s13;s13;s14;s14;s14;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15213.inp" -scrdir="/scratch/" chk=000029735-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 000029735 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 16 16 16 16 12 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 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| 0.000458 0.000156 0.006800 0.001833 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.533320e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1070.4089692017 184 432 184 58 58 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 28 28 28 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 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:13,16,14,12,6,15,8,11,9,5,10,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s5;s3s7;s10;s9s11;s6;s8;s4s11;s15;s12;s13;s13;s13;s14;s14;s14;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818443 0.000000 2.903091 5.696182 0.000000 5.347745 6.104772 2.739032 0.000000 2.316766 2.501686 3.769324 5.198014 0.000000 2.316005 3.275898 4.708415 6.529622 1.461458 0.000000 1.413615 3.746231 2.435685 4.336845 1.413198 2.304220 0.000000 1.426825 4.556417 4.285774 6.562273 2.287057 1.386710 2.265014 0.000000 3.634741 1.410660 4.287398 4.920470 1.423528 2.679965 2.417649 3.702071 0.000000 2.485398 4.301882 1.394616 2.941143 2.515976 3.675773 1.406554 3.623562 2.893922 0.000000 3.743138 3.755512 2.482899 2.426568 2.878698 4.298168 2.408607 4.643046 2.501755 1.430590 0.000000 4.138850 2.404786 3.763956 3.702426 2.428558 3.866580 2.733074 4.625196 1.401785 2.461293 1.435668 0.000000 3.773580 3.388404 6.200259 7.861118 2.663259 1.508271 3.774689 2.576836 3.419233 5.100831 5.521634 4.789903 0.000000 2.476116 5.923341 5.330046 7.822271 3.772877 2.648984 3.659599 1.496573 5.175697 4.928997 6.067037 6.120468 3.299392 0.000000 5.042648 4.936037 2.987288 1.265371 4.377446 5.796955 3.811202 6.074202 3.851434 2.563684 1.500047 2.537903 7.011144 7.453630 0.000000 6.340823 5.058902 4.515162 2.420772 5.237429 6.698816 5.005272 7.211930 4.330178 3.932659 2.601336 2.933769 7.719041 8.657236 1.533226 0.000000 5.229280 2.563651 4.661156 3.998332 3.403767 4.784656 3.825023 5.657365 2.131844 3.451457 2.188980 1.092067 5.518228 7.153657 2.735723 2.511129 0.000000 4.104470 4.489531 6.797234 8.694765 3.550873 2.166881 4.447365 2.718618 4.472187 5.835965 6.428171 5.814488 1.103146 2.896357 7.927737 8.726670 6.589960 0.000000 4.390708 3.205875 6.628701 8.093255 3.021514 2.178518 4.228605 3.303303 3.490010 5.464470 5.724076 4.856388 1.108042 4.050387 7.173408 7.754946 5.466600 1.774870 0.000000 4.390535 3.206685 6.628757 8.093380 3.021795 2.178508 4.228695 3.303002 3.490596 5.464647 5.724456 4.856932 1.108039 4.049817 7.173809 7.755273 5.467245 1.774887 1.794422 0.000000 2.503544 6.695031 5.064260 7.713602 4.357961 3.486266 3.883357 2.139032 5.780990 4.959592 6.246646 6.541995 4.345240 1.101992 7.523223 8.843957 7.616021 3.997835 5.074073 5.073918 0.000000 3.223152 6.218039 6.037015 8.478999 4.261379 3.034577 4.305207 2.163579 5.603825 5.591671 6.667619 6.625167 3.366808 1.105343 8.070241 9.225883 7.622339 2.783964 3.883973 4.275656 1.784950 0.000000 3.222378 6.218700 6.035889 8.477913 4.261540 3.035258 4.304725 2.163616 5.604091 5.590936 6.667128 6.625091 3.368284 1.105350 8.069590 9.225257 7.622357 2.786209 4.277783 3.884476 1.784935 1.785051 0.000000 4.801769 0.988283 6.161269 6.894334 2.575956 2.877451 3.966400 4.250194 1.993807 4.791316 4.488589 3.243788 2.602773 5.483467 5.776733 6.010857 3.534891 3.677346 2.367493 2.368451 6.363575 5.691157 5.692126 0.000000 2.396987 6.081246 0.994277 3.713640 3.871628 4.521360 2.458514 3.823601 4.681911 1.962241 3.291528 4.422531 6.028616 4.657427 3.965944 5.486101 5.405382 6.478851 6.536956 6.536912 4.248849 5.383714 5.382460 6.405950 0.000000 6.550605 4.768645 4.996096 3.156150 5.240264 6.677756 5.187745 7.304405 4.211790 4.268543 2.908635 2.904755 7.587159 8.767528 2.195371 1.105772 2.303318 8.620192 7.465610 7.677532 9.031737 9.217823 9.388609 5.728348 5.927512 0.000000 6.549657 4.767947 4.995467 3.155777 5.239341 6.676771 5.186848 7.303393 4.211002 4.267811 2.908081 2.904137 7.586174 8.766468 2.195405 1.105776 2.303021 8.619266 7.676182 7.464969 9.030920 9.387925 9.216136 5.727597 5.926809 1.785297 0.000000 7.175883 6.156479 5.029792 2.495659 6.262574 7.720133 5.900604 8.145703 5.416835 4.705632 3.502804 4.016283 8.787976 9.558986 2.145497 1.100531 3.601774 9.780108 8.834871 8.835072 9.664305 10.147975 10.147125 7.110890 6.023555 1.796398 1.796393 0.000000 C12H12O4 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 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:13,16,14,12,6,15,8,11,9,5,10,7,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:28OOOO1C3C3C3C3C3C3C3C3CCC3CHHHHHHHHHHHH/rB:;;;;s5;s1s5;s1s6;s2s5;s3s7;s10;s9s11;s6;s8;s4s11;s15;s12;s13;s13;s13;s14;s14;s14;s2;s3;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9368944 0.3609256 0.2618570 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= 7260 NPrTT= 37500 LenC2= 6593 LenP2D= 22114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 1.86D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 179 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.084439143750 -764.070796156541 0.013642987209 -763.507972951908 0.562823204633 -764.270731294383 -0.762758342475 -764.300562443430 -0.029831149047 -764.359986405051 -0.059423961621 -764.403164735030 -0.043178329978 -764.404392944471 -0.001228209441 -764.404753858601 -0.000360914130 -764.404877324055 -0.000123465454 -764.404924786001 -0.000047461946 -764.404937079709 -0.000012293708 -764.404938842105 -0.000001762396 -764.404930185335 0.000008656770 -764.404930289119 -0.000000103784 -764.404930289875 -0.000000000756 -764.404930362624 -0.000000072748 -764.404930368538 -0.000000005915 -764.404930368767 -0.000000000229 -764.404930368815 -0.000000000047 -764.404930368816 -0.000000000002 -764.404930368824 -0.000000000008 -764.404930369 22 7.608693288338e+02 -3.926883046984e+03 1.331199818579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 6.02D+02 1.52D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.74D+02 2.31D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 8.64D-01 7.95D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 5.60D-04 1.97D-03. 64 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 9.44D-08 3.44D-05. 13 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 1.07D-11 2.93D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 3.18D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 415 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.028 -3.837 160.834 0.014 -0.003 71.456 418.904 1.231 373.196 0.025 -0.019 112.188 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1498.700S Wed May 3 02:45:40 2017 -18.84262 -18.79952 -18.79709 -18.73343 -9.98361 -9.98245 -9.97713 -9.97687 -9.97177 -9.93810 -9.93545 -9.92723 -9.92379 -9.92359 -9.91178 -9.88688 -1.03001 -0.97795 -0.97620 -0.92877 -0.79465 -0.76376 -0.72132 -0.68828 -0.67926 -0.65996 -0.63782 -0.57843 -0.57511 -0.54589 -0.50866 -0.49796 -0.47531 -0.46479 -0.43308 -0.42184 -0.40600 -0.39482 -0.39347 -0.39292 -0.39274 -0.38019 -0.37637 -0.36851 -0.35796 -0.35174 -0.34493 -0.34006 -0.33312 -0.32397 -0.31347 -0.30802 -0.29869 -0.26865 -0.24896 -0.21828 -0.18130 -0.17970 -0.08440 -0.03650 -0.01865 0.00599 0.02051 0.02185 0.07157 0.07677 0.08461 0.09852 0.10591 0.11614 0.11689 0.12534 0.14135 0.14304 0.14455 0.15257 0.15811 0.16038 0.16991 0.18369 0.19136 0.20249 0.21665 0.22172 0.22869 0.24306 0.25055 0.25509 0.25621 0.26098 0.26826 0.27367 0.27967 0.28719 0.30166 0.31893 0.32207 0.32458 0.32850 0.33408 0.35449 0.36889 0.37698 0.37712 0.38367 0.38428 0.39705 0.40134 0.42942 0.43996 0.44580 0.45253 0.45413 0.47053 0.48222 0.49010 0.49999 0.50659 0.53934 0.56045 0.57646 0.57788 0.60323 0.62709 0.65971 0.68222 0.69636 0.69859 0.70850 0.72390 0.77697 0.77756 0.78537 0.79564 0.81349 0.83671 0.84396 0.84564 0.87292 0.88255 0.91165 0.93798 0.98299 0.99020 1.00795 1.01649 1.03283 1.05314 1.05745 1.07260 1.07581 1.07724 1.09648 1.12596 1.12912 1.14321 1.15405 1.17871 1.21677 1.22879 1.26755 1.29571 1.31238 1.41745 1.67565 1.71449 1.76677 1.77708 22.26644 22.46783 22.51951 22.55846 22.57213 22.61105 22.61512 22.62777 22.66412 22.72106 22.74679 22.79952 41.50541 41.51821 41.53399 41.56594 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 25 26 27 28 O O O O C C C C C C C C C C C C H H H H H H H H H H H H -0.298069 -0.427369 -0.369424 -0.197107 0.109389 0.185546 0.005044 0.221848 0.065694 -0.020250 0.355240 -0.500576 -0.845427 -0.798718 0.094324 -0.797613 0.265696 0.249708 0.239455 0.239527 0.257765 0.244948 0.244985 0.371054 0.371592 0.236200 0.236255 0.260284 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 15 16 O O O O C C C C C C C C C C C C -0.298069 -0.056315 0.002168 -0.197107 0.109389 0.185546 0.005044 0.221848 0.065694 -0.020250 0.355240 -0.234879 -0.116738 -0.051020 0.094324 -0.064874 0.00000 2.93515273e+00 8.84171088e-01 1.12469910e-04 2.30028393e+02 -3.83694336e+00 1.60833948e+02 1.44979067e-02 -3.33545351e-03 7.14563172e+01 -109.8041 -2.6303 -0.0009 -0.0008 -0.0002 1.9156 8.2284 28.0612 58.2213 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 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