Gaussian 09 GINC-KIMIK2031 CBGUSER 000253319 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,10,6,4,5,3,7,2,1/E:(1,2)(5,6)/CRV:3.3,9.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s1s3s6;s4s6;s5s6;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20160.inp" -scrdir="/scratch/" chk=000253319.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 7 10 10 4 5 7 11 5 8 12 9 13 7 8 9 14 15 16 17 18 19 20 1.4572 1.3675 1.2067 1.5417 1.5409 1.5383 1.0759 1.5375 1.5403 1.0769 1.5391 1.0768 1.5695 1.5638 1.5623 1.088 1.1031 1.098 1.0984 1.0966 1.1005 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 1 1 1 3 3 6 4 4 4 6 6 16 5 5 5 6 6 18 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 10 10 10 7 7 20 7 7 11 11 7 7 11 11 4 4 4 5 5 5 11 11 11 8 8 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 13 13 13 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3153 LenP2D= 11697. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.36D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.01070 0.01216 0.01300 0.01435 0.01579 0.01671 0.02209 0.03294 0.03673 0.03698 0.04486 0.05310 0.05379 0.05540 0.05621 0.05792 0.05844 0.06037 0.06363 0.06768 0.07120 0.07579 0.08407 0.08682 0.09527 0.11252 0.14692 0.15024 0.15667 0.19610 0.19859 0.23213 0.23873 0.24424 0.25601 0.26179 0.26273 0.27065 0.27089 0.28263 0.33286 0.33648 0.33897 0.33960 0.34042 0.34351 0.35015 0.35384 0.36377 0.36452 0.37393 0.50621 0.89318 RFO step: Lambda=-2.30975726D-08. 1 2 3 0.00136834 0.00000257 0.00000000 0.00000182 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.83176 2.61696 2.35821 2.92990 2.92461 2.87887 2.05911 2.92158 2.91390 2.06145 2.90901 2.06091 2.95084 2.95424 2.94883 2.07451 2.08617 2.08850 2.08756 2.08804 2.08515 2.09221 2.03583 1.83586 2.14968 1.85992 2.15212 2.13536 1.86185 2.12441 1.86162 2.13737 2.14364 1.86354 2.12131 1.86092 2.13497 2.14546 1.74366 1.78064 2.01945 1.78119 2.04004 2.05198 1.91002 1.97082 1.88674 1.71971 2.00915 1.96532 1.69626 1.97260 1.97064 1.96608 1.95688 1.89700 1.69836 1.96890 1.96527 1.95204 1.96577 1.90754 2.20178 1.89052 2.19086 -2.85451 1.53213 -0.65404 -0.01359 3.12101 3.13344 0.01164 -2.57579 2.57922 -0.00821 0.02852 2.61746 -2.58422 0.00473 -2.63904 -0.57835 1.51556 -1.54836 0.51233 2.60624 1.07065 3.13134 -1.05794 -0.00299 -2.60946 2.60498 -0.00149 0.55738 -1.50873 2.61220 -0.54038 -2.60649 1.51445 3.13722 1.07111 -1.09114 -0.55502 -2.60481 1.50916 0.54625 -1.50354 2.61043 -3.13447 1.09893 -1.07029 2.95926 0.94535 -1.18095 1.13170 -0.88221 -3.00851 -1.11770 -3.13161 1.02527 -0.92183 1.14933 -2.98737 0.90528 2.97644 -1.16026 -3.11405 -1.04290 1.10359 0.88976 2.95268 -1.17402 -0.90830 1.15462 -2.97208 3.11849 -1.10178 1.05471 -0.00004 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00006 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00024 -0.00002 0.00002 -0.00002 -0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00003 0.00000 -0.00005 -0.00005 0.00001 0.00006 -0.00004 0.00005 -0.00014 0.00013 0.00004 0.00005 0.00007 -0.00015 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00374 -0.00379 -0.00372 -0.00035 -0.00039 -0.00005 -0.00002 0.00002 0.00004 0.00008 0.00005 -0.00002 0.00008 0.00001 -0.00013 -0.00001 -0.00012 -0.00013 -0.00001 -0.00011 -0.00019 -0.00007 -0.00018 0.00003 -0.00005 0.00007 -0.00001 0.00003 0.00003 -0.00001 0.00003 0.00003 -0.00001 -0.00002 -0.00002 -0.00005 -0.00006 -0.00002 0.00000 -0.00007 -0.00004 -0.00002 0.00002 0.00006 0.00008 -0.00007 0.00002 -0.00003 -0.00010 -0.00002 -0.00006 -0.00014 -0.00005 -0.00010 -0.00001 0.00001 -0.00002 -0.00006 -0.00005 -0.00007 0.00003 0.00005 0.00002 0.00003 0.00001 0.00000 0.00008 0.00006 0.00005 0.00004 0.00002 0.00001 -0.00010 -0.00003 0.00002 0.00000 0.00004 0.00006 -0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00003 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00006 0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00006 0.00001 0.00004 -0.00006 0.00004 0.00000 -0.00005 0.00000 -0.00009 0.00009 -0.00005 0.00002 -0.00006 0.00007 0.00003 0.00000 0.00002 0.00006 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00000 -0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00004 -0.00001 0.00001 0.00003 0.00001 -0.00007 0.00005 0.00002 -0.00025 -0.00025 -0.00029 0.00014 0.00014 0.00000 -0.00009 -0.00007 -0.00011 -0.00009 -0.00002 0.00008 -0.00003 0.00007 -0.00004 0.00001 -0.00003 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00009 -0.00013 -0.00003 -0.00006 0.00013 0.00011 0.00010 0.00012 0.00010 0.00010 0.00010 0.00007 0.00007 0.00002 0.00002 0.00005 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00000 0.00007 0.00005 0.00011 0.00001 -0.00001 0.00005 0.00003 0.00001 0.00008 -0.00014 -0.00013 -0.00008 -0.00011 -0.00010 -0.00006 -0.00003 -0.00002 0.00003 0.00002 -0.00002 0.00002 0.00005 0.00001 0.00005 -0.00005 -0.00009 -0.00005 -0.00008 -0.00003 0.00006 -0.00003 0.00004 -0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00020 -0.00001 0.00000 -0.00001 -0.00003 0.00003 -0.00007 -0.00001 0.00005 -0.00004 0.00004 -0.00003 -0.00007 0.00002 -0.00006 0.00010 -0.00010 -0.00003 -0.00005 0.00012 0.00000 0.00006 -0.00012 0.00019 0.00004 0.00002 0.00003 -0.00014 0.00001 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00007 0.00000 -0.00009 0.00010 -0.00001 -0.00398 -0.00403 -0.00401 -0.00020 -0.00024 -0.00005 -0.00011 -0.00005 -0.00007 -0.00001 0.00003 0.00006 0.00005 0.00009 -0.00017 0.00000 -0.00015 -0.00016 0.00001 -0.00013 -0.00020 -0.00003 -0.00018 -0.00006 -0.00018 0.00004 -0.00008 0.00016 0.00013 0.00010 0.00015 0.00012 0.00009 0.00008 0.00005 0.00002 -0.00004 0.00000 0.00004 -0.00007 -0.00003 0.00001 -0.00001 0.00003 0.00007 0.00001 0.00007 0.00009 -0.00009 -0.00003 -0.00001 -0.00010 -0.00004 -0.00002 -0.00014 -0.00012 -0.00010 -0.00018 -0.00015 -0.00013 0.00000 0.00002 0.00004 0.00005 -0.00001 0.00002 0.00013 0.00008 0.00011 -0.00001 -0.00006 -0.00003 2.83169 2.61694 2.35827 2.92987 2.92464 2.87887 2.05910 2.92163 2.91391 2.06144 2.90900 2.06090 2.95078 2.95423 2.94884 2.07449 2.08620 2.08850 2.08754 2.08803 2.08516 2.09217 2.03563 1.83585 2.14968 1.85991 2.15209 2.13539 1.86178 2.12440 1.86167 2.13733 2.14368 1.86351 2.12125 1.86094 2.13490 2.14556 1.74356 1.78061 2.01939 1.78131 2.04003 2.05203 1.90990 1.97101 1.88678 1.71973 2.00918 1.96517 1.69627 1.97261 1.97062 1.96610 1.95683 1.89703 1.69838 1.96886 1.96526 1.95201 1.96584 1.90754 2.20169 1.89061 2.19085 -2.85850 1.52810 -0.65804 -0.01380 3.12076 3.13339 0.01153 -2.57584 2.57915 -0.00822 0.02855 2.61752 -2.58417 0.00481 -2.63922 -0.57835 1.51541 -1.54852 0.51235 2.60611 1.07044 3.13131 -1.05812 -0.00304 -2.60964 2.60502 -0.00157 0.55754 -1.50860 2.61230 -0.54022 -2.60636 1.51454 3.13730 1.07117 -1.09112 -0.55505 -2.60481 1.50921 0.54618 -1.50357 2.61044 -3.13447 1.09896 -1.07021 2.95926 0.94542 -1.18087 1.13161 -0.88224 -3.00852 -1.11780 -3.13165 1.02525 -0.92197 1.14921 -2.98747 0.90511 2.97629 -1.16039 -3.11405 -1.04287 1.10364 0.88981 2.95267 -1.17400 -0.90817 1.15469 -2.97198 3.11848 -1.10184 1.05468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000007 0.009637 0.001369 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.161244e-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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 8 8 9 9 10 7 10 10 4 5 7 11 5 8 12 9 13 7 8 9 14 15 16 17 18 19 20 1.4985 1.3848 1.2479 1.5504 1.5476 1.5234 1.0896 1.546 1.542 1.0909 1.5394 1.0906 1.5615 1.5633 1.5605 1.0978 1.104 1.1052 1.1047 1.1049 1.1034 1.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 7 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 1 1 1 3 3 6 4 4 4 6 6 16 5 5 5 6 6 18 1 1 2 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 7 11 7 11 11 8 12 8 12 12 9 13 9 13 13 8 9 14 9 14 14 3 6 15 6 15 15 6 16 17 16 17 17 6 18 19 18 19 19 2 20 20 116.6445 105.1868 123.1673 106.5656 123.3072 122.3473 106.6762 121.7199 106.6629 122.4624 122.8216 106.7732 121.5423 106.6231 122.3246 122.926 99.9044 102.0233 115.7057 102.0547 116.8855 117.5695 109.4362 112.9197 108.1024 98.532 115.1157 112.6044 97.1888 113.0217 112.9095 112.6483 112.1208 108.6899 97.3091 112.8099 112.6014 111.8434 112.6305 109.2939 126.1529 108.3187 125.5271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 10 10 10 7 7 20 7 7 11 11 7 7 11 11 4 4 4 5 5 5 11 11 11 8 8 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 13 13 13 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 10 10 10 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 3 6 15 2 20 1 8 12 8 12 9 13 9 13 1 6 15 1 6 15 1 6 15 9 13 9 13 6 16 17 6 16 17 6 16 17 6 18 19 6 18 19 6 18 19 1 3 15 1 3 15 1 3 15 4 16 17 4 16 17 4 16 17 5 18 19 5 18 19 5 18 -163.5516 87.7847 -37.4736 -0.7788 178.8205 179.5326 0.6668 -147.5816 147.7783 -0.4702 1.634 149.9694 -148.0646 0.2708 -151.206 -33.137 86.835 -88.7144 29.3546 149.3267 61.3435 179.4125 -60.6154 -0.1711 -149.511 149.2543 -0.0856 31.9354 -86.4439 149.6682 -30.9613 -149.3406 86.7715 179.7496 61.3703 -62.5175 -31.8001 -149.2444 86.4686 31.2978 -86.1466 149.5664 -179.5916 62.964 -61.323 169.553 54.1644 -67.6637 64.8418 -50.5468 -172.375 -64.0394 -179.428 58.7439 -52.8168 65.8518 -171.1635 51.8689 170.5375 -66.4778 -178.4222 -59.7535 63.2311 50.9795 169.176 -67.2665 -52.0417 66.1548 -170.2877 178.6764 -63.1271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,4,5,3,7,2,1/E:(1,2)(5,6)/CRV:3.3,9.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s1s3s6;s4s6;s5s6;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.264760 0.000000 2.420808 4.106691 0.000000 3.650376 5.157778 1.541705 0.000000 3.103503 5.105988 1.540945 1.537470 0.000000 2.482217 3.701207 2.348120 2.334487 2.334105 0.000000 1.457247 2.743789 1.538309 2.447624 2.470412 1.569463 0.000000 3.714848 4.778468 2.476898 1.540324 2.469128 1.563800 2.395822 0.000000 2.815380 4.682321 2.471343 2.470977 1.539054 1.562286 2.426103 2.426421 0.000000 1.367470 1.206684 3.632330 4.844640 4.455868 3.427080 2.433002 4.690798 4.029014 0.000000 2.834832 4.392871 1.075907 2.335273 2.325864 3.385879 2.277524 3.455995 3.440266 3.903311 0.000000 4.630445 6.062674 2.321076 1.076919 2.324163 3.373433 3.417166 2.278048 3.448478 5.803705 2.764400 0.000000 3.848904 5.983536 2.319749 2.323630 1.076847 3.373097 3.446382 3.445435 2.277714 5.214974 2.749548 2.758310 0.000000 2.882079 3.575446 3.377089 3.368533 3.366325 1.087992 2.276321 2.277620 2.272464 3.468426 4.371864 4.366244 4.363435 0.000000 2.101150 2.337712 2.245396 3.006419 3.435134 2.269783 1.103102 2.755109 3.450500 2.521362 2.722339 3.813117 4.415175 2.701983 0.000000 4.116148 4.686803 2.986969 2.214545 3.405559 2.237985 2.699458 1.097964 3.430885 4.867576 3.807895 2.694180 4.389517 2.687628 2.599457 0.000000 4.612541 5.709736 3.408400 2.208147 2.971685 2.231381 3.405175 1.098399 2.734984 5.600912 4.395554 2.691763 3.787123 2.687571 3.815396 1.772434 0.000000 3.870353 5.620338 3.410684 2.989539 2.211850 2.233787 3.430148 2.748597 1.096645 5.015859 4.388258 3.809060 2.693155 2.682226 4.380332 3.807448 2.601756 0.000000 2.498007 4.481897 2.954559 3.395040 2.205117 2.225265 2.720543 3.424458 1.100487 3.622856 3.755573 4.382113 2.692253 2.674439 3.781724 4.344230 3.797917 1.781767 0.000000 1.983256 2.083502 4.338550 5.631610 4.996891 4.228166 3.331200 5.586784 4.526991 1.092158 4.512184 6.596940 5.605039 4.248097 3.572654 5.872155 6.445944 5.479837 3.877197 0.000000 3.0572683 0.9690128 0.9369538 -9.90818 -9.90681 -9.90546 -9.89916 -9.89325 -1.03075 -0.95111 -0.84078 -0.69337 -0.66760 -0.64506 -0.56866 -0.51180 -0.49152 -0.48735 -0.48293 -0.47337 -0.42286 -0.40547 -0.39105 -0.38884 -0.36709 -0.33724 -0.32344 -0.32207 -0.30817 -0.30239 -0.28493 -0.25984 -0.24490 -0.23920 -0.23102 -0.04427 0.06348 0.08980 0.10018 0.10435 0.11113 0.11558 0.12133 0.12324 0.13331 0.14865 0.14933 0.16774 0.17396 0.18370 0.19791 0.20358 0.21513 0.22968 0.23791 0.25536 0.25620 0.26285 0.26689 0.29322 0.29936 0.32141 0.32624 0.34263 0.35403 0.36689 0.38430 0.39025 0.40767 0.42062 0.42925 0.45511 0.45984 0.46886 0.48284 0.49939 0.52023 0.53380 0.55541 0.59779 0.61273 0.62836 0.65053 0.69511 0.70877 0.81282 0.83819 0.85822 0.90584 0.91914 0.94612 0.96059 1.00503 1.02107 1.03705 1.07432 1.13679 1.15818 1.18214 1.21416 1.22462 1.24906 1.28549 1.34429 1.35111 1.36966 1.57971 1.77270 22.38609 22.44626 22.56316 22.58136 22.59214 22.64249 22.65501 22.66454 41.48484 41.52099 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 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 -18.80289 -18.76666 -10.02337 -9.95930 -9.91067 -9.90818 -9.90681 -9.90546 -9.89916 -9.89325 -1.03075 -0.95111 -0.84078 -0.69337 -0.66760 -0.64506 -0.56866 -0.51180 -0.49152 -0.48735 -0.48293 -0.47337 -0.42286 -0.40547 -0.39105 -0.38884 -0.36709 -0.33724 -0.32344 -0.32207 -0.30817 -0.30239 -0.28493 -0.25984 -0.24490 -0.23920 -0.23102 -0.04427 0.06348 0.08980 0.10018 0.10435 0.11113 0.11558 0.12133 0.12324 0.13331 0.14865 0.14933 0.16774 0.17396 0.18370 0.19791 0.20358 0.21513 0.22968 0.23791 0.25536 0.25620 0.26285 0.26689 0.29322 0.29936 0.32141 0.32624 0.34263 0.35403 0.36689 0.38430 0.39025 0.40767 0.42062 0.42925 0.45511 0.45984 0.46886 0.48284 0.49939 0.52023 0.53380 0.55541 0.59779 0.61273 0.62836 0.65053 0.69511 0.70877 0.81282 0.83819 0.85822 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0.00116 0.03901 -0.02236 -0.00357 0.02488 0.02819 0.06820 0.02084 -0.03042 0.06156 -0.02488 -0.05345 0.06802 -0.02855 -0.01124 0.06867 -0.08066 -0.06761 0.00194 -0.13590 -0.04377 -0.16990 0.00418 -0.40708 0.02217 0.23998 -0.28724 0.48539 0.13509 -0.14635 -0.00596 -0.75886 -0.47589 -0.01170 -0.28548 -0.31202 -0.08762 -0.26179 0.34776 0.29332 -0.11905 0.19909 -0.25845 -0.07436 -0.34884 -0.06256 0.03761 0.27818 1.60564 1.05456 -0.02308 -1.52228 1.41865 0.33545 0.36564 -0.14517 -1.02808 -0.75900 -0.24154 0.00723 0.02400 0.17372 0.19189 0.65837 -0.27831 -0.19272 -0.09496 0.14263 0.43376 0.76420 0.51811 0.16886 -1.05674 -0.63240 -0.74514 -0.81221 -0.68110 -0.46637 -0.32736 -0.04893 1.01693 -1.45047 2.84219 -0.12588 0.29675 -0.35925 -0.16444 -0.36197 -0.28308 -0.12063 0.06204 -0.37621 -0.03642 -1.37503 -0.53422 -0.08045 -0.04764 0.00307 -0.02501 -0.00118 0.00835 0.00189 0.01464 -0.09753 -0.02361 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13234 0.85932 0.94976 0.87785 1.01435 1.21739 1.21381 0.12481 0.42950 0.41441 1.13248 0.85923 0.97626 0.83451 1.28904 1.05508 1.06054 0.41810 0.30023 0.28323 1.17423 0.81421 0.73174 0.55280 0.82239 0.91973 0.90970 0.01990 0.19083 0.14767 1.17426 0.81428 0.73159 0.53899 0.90316 0.83564 0.90030 0.17444 0.02858 0.13335 1.17426 0.81426 0.73310 0.53412 0.90491 0.91598 0.81784 0.14243 0.15096 0.03834 1.17436 0.81412 0.72538 0.60679 0.87045 0.88728 0.84828 0.10807 0.16222 0.04021 1.17447 0.81403 0.74718 0.58042 0.80310 0.85320 0.88776 0.01151 0.05792 0.15516 1.17430 0.81422 0.72533 0.63778 0.87066 0.88227 0.90787 0.13986 0.10589 0.20265 1.17430 0.81422 0.72641 0.63777 0.89879 0.87213 0.89069 0.18270 0.14017 0.12136 1.17457 0.81410 0.81799 0.33797 0.83356 0.82595 0.84410 0.11372 0.13075 0.12223 0.51966 0.20970 0.52061 0.21527 0.52022 0.21927 0.52055 0.21286 0.51143 0.20566 0.51623 0.26184 0.51596 0.26592 0.51661 0.26709 0.51264 0.25293 0.51367 0.27946 -2.0220 0.4391 0.9284 2.2679 -62.2072 -56.9322 -58.5735 3.5476 5.4999 -1.3342 -2.9696 2.3054 0.6641 3.5476 5.4999 -1.3342 -13.9429 -0.0216 5.2526 1.5050 17.2400 20.9283 -2.5366 0.7468 0.1155 -1.5496 -1210.7205 -306.1124 -291.0327 4.6177 117.4835 -47.8149 -9.2386 39.2810 -2.9310 -225.5476 -246.9687 -95.0258 -3.8030 12.3768 -12.6372 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,4,5,3,7,2,1/E:(1,2)(5,6)/CRV:3.3,9.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s1s3s6;s4s6;s5s6;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.348205 0.000000 2.466913 4.275890 0.000000 3.719956 5.183947 1.550437 0.000000 3.189240 5.122512 1.547635 1.546035 0.000000 2.550764 3.454486 2.337746 2.329152 2.327212 0.000000 1.498505 2.812719 1.523434 2.441769 2.461800 1.561518 0.000000 3.779494 4.609216 2.480651 1.541971 2.476901 1.563316 2.392086 0.000000 2.923173 4.504317 2.477886 2.474187 1.539382 1.560453 2.426626 2.428562 0.000000 1.384837 1.247908 3.728968 4.872368 4.493100 3.301987 2.454494 4.611666 3.964981 0.000000 2.895356 4.758998 1.089633 2.332307 2.331206 3.397317 2.298805 3.463607 3.462511 4.124850 0.000000 4.691620 6.149521 2.317833 1.090874 2.321789 3.393154 3.419333 2.321887 3.459979 5.859728 2.720162 0.000000 3.945772 6.058535 2.313105 2.320076 1.090586 3.391069 3.444031 3.462588 2.320376 5.300753 2.716568 2.714711 0.000000 2.925594 3.109049 3.369388 3.371720 3.372925 1.097783 2.265069 2.280620 2.286004 3.229977 4.387363 4.399669 4.401872 0.000000 2.119496 2.510042 2.228732 2.970540 3.416286 2.232092 1.103956 2.702076 3.433899 2.575998 2.752139 3.790980 4.400831 2.651869 0.000000 4.145598 4.520631 2.984158 2.220822 3.415337 2.235179 2.686828 1.105189 3.434826 4.770859 3.808335 2.750106 4.402888 2.677635 2.525152 0.000000 4.684843 5.450329 3.419307 2.219054 2.982127 2.228209 3.402576 1.104689 2.728265 5.484664 4.408108 2.754137 3.815455 2.689349 3.765165 1.795617 0.000000 3.987345 5.356826 3.414123 2.972780 2.215720 2.222380 3.425925 2.720762 1.104944 4.923523 4.404703 3.804992 2.753925 2.691704 4.345716 3.785293 2.553926 0.000000 2.623928 4.327461 2.975880 3.409125 2.211969 2.231055 2.739549 3.433255 1.103414 3.579849 3.802039 4.396652 2.741360 2.687318 3.796747 4.353669 3.791807 1.801142 0.000000 2.026660 2.094934 4.475346 5.731481 5.133696 4.217511 3.390677 5.597216 4.600463 1.107151 4.740051 6.710473 5.798579 4.143267 3.619191 5.837871 6.438295 5.545812 3.981866 0.000000 2.9756793 0.9807364 0.9319962 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3154 LenP2D= 11686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.30D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.465243562542 -460.433095238529 0.032148324013 -460.588171621751 -0.155076383222 -460.555438379363 0.032733242388 -460.642883649660 -0.087445270296 -460.658716396338 -0.015832746678 -460.658919767753 -0.000203371416 -460.658940330394 -0.000020562640 -460.658941280142 -0.000000949748 -460.659145899396 -0.000204619254 -460.659146122371 -0.000000222975 -460.659145960564 0.000000161807 -460.659146195156 -0.000000234591 -460.659146202110 -0.000000006955 -460.659146202309 -0.000000000199 -460.659146202318 -0.000000000009 -460.659146202319 -0.000000000001 -460.659146202 17 4.588513280318e+02 -2.160012544422e+03 6.981455875617e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27412370. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.95516249e-01 1.72757696e-01 3.65261828e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003325645 0.016932926 0.016174812 0.033808832 -0.038461661 -0.043439956 0.004855122 -0.012031570 0.001026953 0.003118381 -0.006614408 0.001123006 0.006747819 -0.006959589 0.003565968 -0.008117812 0.005699234 -0.006400024 -0.015231070 -0.000760307 0.002647597 0.002101155 0.001382070 0.002631831 0.003600007 0.001327959 -0.002783811 -0.022094160 0.025664400 0.029938463 -0.001933186 0.008601041 -0.005337968 -0.008036763 0.005548390 -0.004456763 -0.006113720 0.008766274 -0.000112210 0.004825057 -0.004967467 0.000931275 -0.002014708 -0.001938537 0.000052593 0.002698141 -0.000923878 -0.004481859 -0.002555943 -0.001976852 0.003512843 -0.003820291 -0.004506889 0.001247191 0.001479394 0.001177401 0.000480261 0.010009390 0.004041463 0.003679798 0.043439956 0.011882062 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.665717743130 -460.665818673837 -0.000100930708 -460.665818457490 0.000000216348 -460.665818743262 -0.000000285773 -460.666010025438 -0.000191282176 -460.666010249734 -0.000000224296 -460.666010062670 0.000000187064 -460.666010405628 -0.000000342958 -460.666010425113 -0.000000019485 -460.666010425172 -0.000000000059 -460.666010425206 -0.000000000034 -460.666010425195 0.000000000012 -460.666010425 12 4.584812558316e+02 -2.153294576210e+03 6.950023160495e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27412192. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 -18.810546 -18.768177 -10.026279 -9.963218 -9.913047 -9.912857 -9.910701 -9.909526 -9.903955 -9.898186 -1.009844 -0.936877 -0.843738 -0.693383 -0.665580 -0.646554 -0.566914 -0.511765 -0.491265 -0.488037 -0.480760 -0.464330 -0.424107 -0.405431 -0.387373 -0.379353 -0.368181 -0.339939 -0.326444 -0.324325 -0.313408 -0.300195 -0.287337 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6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13244 0.85924 0.95532 0.89447 0.99760 1.20231 1.20964 0.14531 0.41558 0.42880 1.13256 0.85916 0.97865 0.85932 1.28093 1.05163 1.03541 0.42643 0.26700 0.34261 1.17423 0.81421 0.72982 0.56865 0.82339 0.91777 0.90664 0.02421 0.18369 0.14502 1.17429 0.81427 0.73049 0.55260 0.89838 0.83100 0.89622 0.17223 0.02668 0.12742 1.17429 0.81426 0.73220 0.54636 0.90369 0.91029 0.81251 0.14415 0.14433 0.03835 1.17436 0.81411 0.72427 0.60975 0.87598 0.88350 0.84719 0.12168 0.15398 0.03075 1.17450 0.81401 0.74774 0.58243 0.79221 0.84823 0.89218 0.00691 0.04753 0.15546 1.17431 0.81423 0.72474 0.64436 0.86470 0.88235 0.90762 0.13232 0.10578 0.21058 1.17431 0.81423 0.72609 0.63884 0.89124 0.87659 0.88944 0.17627 0.14761 0.11464 1.17466 0.81413 0.81732 0.35570 0.83135 0.84866 0.78021 0.12440 0.11321 0.14258 0.51376 0.22002 0.51480 0.22610 0.51473 0.22912 0.51578 0.21088 0.51275 0.21394 0.51305 0.26601 0.51302 0.26967 0.51301 0.27488 0.51176 0.25673 0.50779 0.28687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C C C H H H H H H H H H H -0.240688 -0.233714 -0.287633 -0.223587 -0.220443 -0.235575 -0.061200 -0.460990 -0.449259 -0.002232 0.266216 0.259104 0.256147 0.273343 0.273311 0.220937 0.217310 0.212102 0.231511 0.205338 0.00000 -8.82788873e-01 2.90378037e-01 2.16558019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2438 0.7381 0.5504 2.4254 -61.8657 -58.6327 -57.5610 4.7766 4.0279 -1.5528 -2.5125 0.7204 1.7921 4.7766 4.0279 -1.5528 -11.3318 0.8424 0.7786 -3.2000 24.6199 13.5072 1.1700 1.2135 -0.4374 -1.6138 -1200.5351 -321.1889 -274.2516 46.7449 79.2102 -25.9847 -12.4034 19.1066 -4.9975 -238.6701 -236.3830 -95.0501 -7.1710 8.5285 -5.5715 0 -460.6660104 2.863E-9 1.589E-5 -1.8680095,0.5356064,1.3324031,3.5512896,2.9946181,-1.1544943 C01 [X(C8H10O2)] -0.8827889 0.290378 0.216558 @ -0.000027523 -0.000027376 -0.000019633 0.000006159 -0.000052406 -0.000022759 -0.000000281 -0.000002792 -0.000000053 -0.000012181 -0.000003297 -0.000003720 0.000003541 0.000013231 0.000037841 -0.000011182 -0.000004581 0.000002780 0.000028337 0.000012201 0.000011864 0.000016887 -0.000002868 -0.000021056 0.000020244 0.000018966 0.000006354 -0.000009914 0.000029917 0.000029460 0.000004322 -0.000004685 -0.000002522 0.000001921 0.000012394 0.000009002 0.000007444 0.000014831 -0.000016120 -0.000004798 -0.000001115 0.000003103 -0.000012504 -0.000018552 -0.000008697 -0.000011142 0.000000105 0.000007869 -0.000003833 0.000015104 0.000012652 0.000000755 0.000014087 -0.000000832 0.000005422 0.000010214 -0.000001136 -0.000001673 -0.000023379 -0.000024397 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,4,5,3,7,2,1/E:(1,2)(5,6)/CRV:3.3,9.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s1s3s6;s4s6;s5s6;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000253319 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,10,6,4,5,3,7,2,1/E:(1,2)(5,6)/CRV:3.3,9.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s1s3s6;s4s6;s5s6;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20715.inp" -scrdir="/scratch/" chk=000253319-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 000253319 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000408 0.000082 0.021751 0.004487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.903781e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 539.1449880001 120 280 120 37 37 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,4,5,3,7,2,1/E:(1,2)(5,6)/CRV:3.3,9.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s1s3s6;s4s6;s5s6;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.348206 0.000000 2.466913 4.275891 0.000000 3.719957 5.183947 1.550437 0.000000 3.189240 5.122513 1.547635 1.546036 0.000000 2.550764 3.454487 2.337746 2.329152 2.327212 0.000000 1.498506 2.812720 1.523435 2.441769 2.461800 1.561518 0.000000 3.779493 4.609216 2.480650 1.541970 2.476901 1.563315 2.392085 0.000000 2.923173 4.504317 2.477885 2.474187 1.539381 1.560453 2.426625 2.428562 0.000000 1.384837 1.247909 3.728968 4.872367 4.493100 3.301987 2.454494 4.611665 3.964980 0.000000 2.895356 4.758998 1.089633 2.332307 2.331207 3.397317 2.298805 3.463606 3.462510 4.124850 0.000000 4.691620 6.149521 2.317833 1.090874 2.321790 3.393154 3.419332 2.321886 3.459978 5.859728 2.720161 0.000000 3.945772 6.058535 2.313105 2.320077 1.090586 3.391070 3.444032 3.462588 2.320376 5.300753 2.716569 2.714711 0.000000 2.925594 3.109049 3.369388 3.371720 3.372925 1.097783 2.265068 2.280620 2.286004 3.229977 4.387363 4.399669 4.401872 0.000000 2.119496 2.510043 2.228732 2.970540 3.416286 2.232092 1.103956 2.702076 3.433898 2.575998 2.752139 3.790979 4.400831 2.651869 0.000000 4.145597 4.520631 2.984157 2.220821 3.415337 2.235178 2.686827 1.105189 3.434825 4.770858 3.808334 2.750105 4.402888 2.677635 2.525152 0.000000 4.684843 5.450329 3.419306 2.219053 2.982127 2.228208 3.402576 1.104689 2.728265 5.484663 4.408107 2.754136 3.815455 2.689349 3.765165 1.795617 0.000000 3.987345 5.356826 3.414124 2.972780 2.215720 2.222380 3.425925 2.720761 1.104945 4.923523 4.404703 3.804992 2.753925 2.691703 4.345716 3.785293 2.553926 0.000000 2.623928 4.327461 2.975880 3.409125 2.211968 2.231055 2.739549 3.433255 1.103414 3.579848 3.802040 4.396653 2.741360 2.687318 3.796747 4.353669 3.791807 1.801142 0.000000 2.026660 2.094934 4.475347 5.731481 5.133696 4.217512 3.390678 5.597216 4.600463 1.107151 4.740051 6.710473 5.798579 4.143267 3.619191 5.837871 6.438294 5.545813 3.981866 0.000000 C8H10O2 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,6,4,5,3,7,2,1/E:(1,2)(5,6)/CRV:3.3,9.1/rA:20OO1CCCCCCCC3HHHHHHHHHH/rB:;;s3;s3s4;;s1s3s6;s4s6;s5s6;s1s2;s3;s4;s5;s6;s7;s8;s8;s9;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.9756792 0.9807364 0.9319962 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= 3240 NPrTT= 16530 LenC2= 3154 LenP2D= 11686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.30D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -460.472781047997 -460.528427847430 -0.055646799433 -460.556991952240 -0.028564104810 -460.265164300262 0.291827651978 -460.642558629794 -0.377394329531 -460.664857591034 -0.022298961240 -460.665890485570 -0.001032894536 -460.665920457168 -0.000029971598 -460.665924892077 -0.000004434909 -460.666045042661 -0.000120150585 -460.666045109225 -0.000000066563 -460.666045091099 0.000000018125 -460.666045160700 -0.000000069601 -460.666045172379 -0.000000011679 -460.666045172425 -0.000000000046 -460.666045172446 -0.000000000021 -460.666045172441 0.000000000005 -460.666045172 17 4.584810419501e+02 -2.153294184140e+03 6.950021090179e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27412392. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27411166. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.87D-15 1.59D-09 XBig12= 9.92D+01 3.68D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.87D-15 1.59D-09 XBig12= 3.15D+01 1.27D+00. 60 vectors produced by pass 2 Test12= 4.87D-15 1.59D-09 XBig12= 8.65D-02 3.05D-02. 60 vectors produced by pass 3 Test12= 4.87D-15 1.59D-09 XBig12= 7.76D-05 1.06D-03. 35 vectors produced by pass 4 Test12= 4.87D-15 1.59D-09 XBig12= 4.59D-09 7.46D-06. 3 vectors produced by pass 5 Test12= 4.87D-15 1.59D-09 XBig12= 3.06D-13 5.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.787 -0.357 77.811 -1.712 -2.502 70.236 150.267 -9.962 146.727 -0.122 -8.965 116.116 (Enter /mnt/data/applications/G09/g09/l716.exe) PT576.100S 2018-02-15T05:54:37.000+01:00 -18.81055 -18.76818 -10.02628 -9.96322 -9.91306 -9.91286 -9.91070 -9.90952 -9.90396 -9.89819 -1.00985 -0.93688 -0.84374 -0.69339 -0.66559 -0.64655 -0.56692 -0.51177 -0.49127 -0.48804 -0.48076 -0.46433 -0.42412 -0.40543 -0.38738 -0.37935 -0.36818 -0.33994 -0.32644 -0.32432 -0.31341 -0.30020 -0.28734 -0.26007 -0.24700 -0.24095 -0.23010 -0.05456 0.04706 0.08784 0.09646 0.09955 0.10638 0.11300 0.11864 0.12101 0.12819 0.14132 0.14661 0.16096 0.17195 0.17894 0.19629 0.19776 0.20917 0.22584 0.23010 0.24241 0.25441 0.25843 0.26670 0.29012 0.29300 0.31666 0.32660 0.34006 0.36307 0.36847 0.37922 0.38430 0.40313 0.42522 0.43316 0.45107 0.45358 0.46358 0.47286 0.49042 0.50653 0.53069 0.55479 0.59669 0.61013 0.62670 0.63660 0.70315 0.72187 0.81860 0.83336 0.86325 0.88571 0.90679 0.93762 0.95360 1.00594 1.02073 1.02314 1.06155 1.11683 1.15083 1.19057 1.20692 1.21145 1.23900 1.25496 1.33079 1.34869 1.36125 1.58651 1.76228 22.37156 22.43990 22.55797 22.57894 22.58833 22.64184 22.65022 22.66421 41.47814 41.51848 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 O O C C C C C C C C H H H H H H H H H H -0.240614 -0.233713 -0.287560 -0.223546 -0.220419 -0.235698 -0.061420 -0.461142 -0.449205 -0.002250 0.266244 0.259105 0.256134 0.273412 0.273372 0.220965 0.217372 0.212137 0.231495 0.205334 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.240614 -0.233713 -0.021316 0.035559 0.035715 0.037713 0.211952 -0.022805 -0.005574 0.203084 0.00000 8.76640722e-01 -3.71652620e-01 6.35464874e-02 9.67868349e+01 -3.56945088e-01 7.78109919e+01 -1.71179924e+00 -2.50230001e+00 7.02357088e+01 -0.0010 -0.0004 -0.0004 9.4120 16.0224 22.2892 43.5652 128.1414 187.9105 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 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 43.3658 128.0721 187.9007 255.3094 358.4274 406.7594 444.5118 478.2675 642.0748 667.4574 732.3179 794.1571 795.5976 806.9932 877.5192 893.4307 906.3173 909.9575 922.8100 934.4646 959.2897 976.7452 984.1192 1017.3060 1031.2869 1047.2122 1061.6658 1070.6629 1096.2869 1127.0550 1128.3870 1188.1757 1229.1006 1243.6176 1256.8333 1261.2911 1285.9858 1309.1487 1330.3886 1344.5030 1352.3570 1462.0684 1482.4510 1617.7637 3008.6459 3016.5445 3029.7166 3053.6958 3071.0275 3083.6606 3120.8774 3175.3166 3182.5085 3202.6023 6.8132 4.7905 3.4173 4.6751 3.0805 2.0141 2.1911 3.8023 4.5848 5.9822 4.9228 1.6881 4.1243 1.9105 2.9846 3.4265 1.9961 2.0769 2.2104 1.8764 1.5954 2.2040 1.6583 1.3408 1.9446 1.3256 1.2350 1.4618 8.3941 1.2794 1.2572 2.0429 1.9169 1.4714 1.3851 2.1038 1.5880 1.6960 1.3615 1.2678 2.0653 1.0932 1.0961 8.8691 1.0594 1.0602 1.0912 1.0870 1.1051 1.1052 1.0919 1.0922 1.0929 1.1010 0.0075 0.0463 0.0711 0.1795 0.2332 0.1963 0.2551 0.5124 1.1136 1.5702 1.5555 0.6273 1.5381 0.7330 1.3541 1.6115 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