Gaussian 09 GINC-KIMIK2035 CBGUSER 000228358 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.18819999999994 0 1 AuxInfo=1/0/N:12,14,13,6,7,8,9,15,10,11,5,4,2,3,1/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,14.1/rA:30SOO1NCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s2s3s5;s4;s10;s13;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19363.inp" -scrdir="/scratch/" chk=000228358.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 000228358 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R30 R31 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 10 15 11 30 11 8 9 12 6 7 10 11 8 16 17 9 18 19 20 21 22 23 13 24 25 26 14 27 15 28 29 1.7503 1.7396 1.3764 0.995 1.2064 1.5007 1.5011 1.4935 1.5481 1.5473 1.4939 1.5406 1.5353 1.1069 1.1104 1.535 1.1122 1.1068 1.1121 1.1118 1.1117 1.1123 1.3637 1.102 1.1022 1.0998 1.4457 1.0823 1.3598 1.082 1.0761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 A55 A56 10 11 8 8 9 6 6 6 7 7 10 5 5 5 8 8 16 5 5 5 9 9 18 4 4 4 6 6 20 4 4 4 7 7 22 1 1 5 2 2 3 4 4 4 24 24 25 10 10 14 13 13 15 1 1 14 1 2 4 4 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 30 9 12 12 7 10 11 10 11 11 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 5 13 13 3 5 5 24 25 26 25 26 26 14 27 27 15 28 28 14 29 29 93.1471 112.4499 110.5696 110.2733 110.2613 107.9329 112.5848 109.225 113.1778 107.6362 106.1177 111.362 110.5524 109.0881 110.5486 109.2822 105.8396 111.3531 108.9427 111.5836 109.0812 110.547 105.1063 109.5105 107.8182 113.0037 109.2246 110.1002 107.0744 109.4784 113.0426 107.8082 110.2837 109.1483 106.9596 120.4263 109.6009 129.9455 119.5334 110.959 129.5076 108.9871 108.9219 115.0996 106.7612 108.3998 108.3549 113.5878 125.0448 121.3646 113.5425 121.3837 125.0733 110.1202 121.1411 128.7384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 15 15 10 10 30 30 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 5 5 10 10 27 27 13 13 28 28 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 14 10 10 15 15 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 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0.0583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7259 LenP2D= 24218. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.09D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00242 0.00455 0.00500 0.00531 0.00757 0.01303 0.01471 0.01869 0.02007 0.02010 0.02069 0.02162 0.02292 0.03258 0.03933 0.04225 0.04241 0.04397 0.04839 0.04998 0.05203 0.05504 0.05800 0.06761 0.06844 0.06997 0.07167 0.07252 0.08103 0.08171 0.08763 0.08861 0.09070 0.09243 0.12374 0.13379 0.14440 0.15305 0.15482 0.15761 0.15991 0.16006 0.16042 0.16184 0.16291 0.17911 0.19689 0.21821 0.22444 0.24111 0.24929 0.25490 0.26491 0.27027 0.27654 0.28874 0.29255 0.29853 0.30568 0.31091 0.31536 0.32366 0.32386 0.32407 0.32416 0.32575 0.32751 0.32890 0.32942 0.33071 0.33235 0.33453 0.33512 0.34044 0.35731 0.35784 0.36664 0.41264 0.48656 0.49014 0.50388 0.53391 0.95357 RFO step: Lambda=-6.82985194D-08. 1 2 3 0.00189041 0.00000311 0.00000000 0.00000234 0.00000009 0.00000009 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 R30 R31 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 A49 A50 A51 A52 A53 A54 A55 A56 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.44036 3.38611 2.64958 1.88114 2.36128 2.80091 2.80261 2.78716 2.95308 2.94276 2.88990 2.91889 2.90980 2.08344 2.08964 2.90964 2.08788 2.08773 2.09081 2.11737 2.11761 2.09018 2.62304 2.08829 2.08792 2.11674 2.72586 2.06379 2.61665 2.06485 2.05715 1.58094 1.90064 1.94013 1.95841 1.95946 1.88338 1.94710 1.92227 1.96963 1.89311 1.84771 1.94910 1.93387 1.88336 1.93054 1.89244 1.87175 1.94897 1.88886 1.93059 1.89872 1.92673 1.86744 1.93467 1.89052 1.94618 1.90158 1.91652 1.87264 1.93399 1.94597 1.89076 1.91793 1.90252 1.87093 2.10377 1.91887 2.25855 2.12323 1.95514 2.20470 1.91483 1.91367 1.97897 1.88493 1.88453 1.88438 1.99816 2.14001 2.14492 1.97892 2.15570 2.14856 1.94784 2.07753 2.25780 -3.08716 -0.00719 0.00350 -3.13314 0.04056 -3.08521 -1.03653 -3.12191 1.10451 3.03616 0.95078 -1.10599 1.03893 -1.10328 3.12521 -3.03433 1.10664 -0.94805 -1.00812 -3.07548 1.10030 3.07502 1.00766 -1.09974 -0.93660 -3.09724 1.14163 1.23647 -0.92417 -2.96848 -3.00018 1.12236 -0.92195 0.93920 -1.15021 3.09243 -1.22030 2.97347 0.93293 3.02138 0.93197 -1.10857 -2.70957 0.50703 -0.58567 2.63092 1.48251 -1.58408 -0.74813 2.41019 -2.80571 0.35260 1.35918 -1.76570 1.00003 3.07877 -1.15812 -3.12064 -1.04190 1.00439 -1.07280 1.00594 3.05223 -1.00623 1.15217 -3.08544 1.07736 -3.04743 -1.00185 3.12154 -1.00325 1.04233 0.00925 -3.11842 3.08213 -0.04554 -0.00688 3.13605 3.12074 -0.01951 0.00099 3.13699 3.14124 -0.00594 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00005 0.00004 0.00005 -0.00003 0.00001 -0.00001 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00018 -0.00003 0.00004 0.00006 0.00000 0.00028 0.00025 0.00021 -0.00002 0.00003 0.00001 0.00009 -0.00005 -0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00005 -0.00005 0.00000 -0.00009 -0.00003 -0.00003 -0.00002 -0.00003 0.00008 -0.00004 -0.00030 -0.00028 -0.00032 -0.00002 0.00013 0.00001 0.00009 -0.00005 -0.00017 -0.00005 0.00004 0.00004 -0.00004 -0.00003 0.00004 0.00005 0.00002 -0.00006 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2.94274 2.88990 2.91881 2.90971 2.08342 2.08965 2.90961 2.08787 2.08772 2.09079 2.11737 2.11757 2.09017 2.62306 2.08824 2.08787 2.11671 2.72571 2.06378 2.61663 2.06484 2.05712 1.58095 1.90048 1.93978 1.95810 1.95908 1.88340 1.94713 1.92250 1.96968 1.89309 1.84741 1.94896 1.93395 1.88343 1.93047 1.89248 1.87177 1.94894 1.88885 1.93055 1.89870 1.92679 1.86749 1.93457 1.89048 1.94608 1.90167 1.91655 1.87277 1.93395 1.94579 1.89071 1.91807 1.90256 1.87102 2.10416 1.91891 2.25812 2.12305 1.95524 2.20477 1.91475 1.91360 1.97884 1.88507 1.88461 1.88445 1.99814 2.13983 2.14512 1.97895 2.15585 2.14839 1.94780 2.07763 2.25775 -3.08718 -0.00732 0.00371 -3.13305 0.04046 -3.08490 -1.03697 -3.12239 1.10397 3.03674 0.95132 -1.10551 1.03914 -1.10311 3.12541 -3.03512 1.10582 -0.94884 -1.00852 -3.07597 1.09986 3.07565 1.00820 -1.09915 -0.93689 -3.09741 1.14135 1.23628 -0.92423 -2.96866 -3.00058 1.12209 -0.92234 0.93928 -1.15007 3.09255 -1.22030 2.97353 0.93296 3.02173 0.93238 -1.10819 -2.70601 0.51069 -0.58203 2.63467 1.48597 -1.58052 -0.74695 2.41179 -2.80467 0.35407 1.36034 -1.76411 1.00058 3.07926 -1.15740 -3.12013 -1.04144 1.00508 -1.07229 1.00640 3.05292 -1.00631 1.15193 -3.08547 1.07723 -3.04772 -1.00193 3.12148 -1.00346 1.04232 0.00928 -3.11816 3.08208 -0.04535 -0.00676 3.13605 3.12063 -0.01974 0.00076 3.13688 3.14114 -0.00592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000013 0.009827 0.001890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.669980e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 12 12 12 13 13 14 14 15 10 15 11 30 11 8 9 12 6 7 10 11 8 16 17 9 18 19 20 21 22 23 13 24 25 26 14 27 15 28 29 1.8206 1.7919 1.4021 0.9955 1.2495 1.4822 1.4831 1.4749 1.5627 1.5572 1.5293 1.5446 1.5398 1.1025 1.1058 1.5397 1.1049 1.1048 1.1064 1.1205 1.1206 1.1061 1.3881 1.1051 1.1049 1.1201 1.4425 1.0921 1.3847 1.0927 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 10 11 8 8 9 6 6 6 7 7 10 5 5 5 8 8 16 5 5 5 9 9 18 4 4 4 6 6 20 4 4 4 7 7 22 1 1 5 2 2 3 4 4 4 24 24 25 10 10 14 13 13 15 1 1 14 1 2 4 4 4 5 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 30 9 12 12 7 10 11 10 11 11 8 16 17 16 17 17 9 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 5 13 13 3 5 5 24 25 26 25 26 26 14 27 27 15 28 28 14 29 29 90.5813 108.8985 111.1615 112.2087 112.2687 107.9097 111.5604 110.1382 112.8515 108.4672 105.8659 111.6752 110.8024 107.9084 110.6117 108.4288 107.2435 111.6677 108.2238 110.6147 108.7888 110.3936 106.9967 110.8483 108.319 111.5081 108.9522 109.8086 107.2944 110.8094 111.4957 108.3324 109.889 109.0065 107.1965 120.537 109.9434 129.4055 121.6518 112.0213 126.3198 109.7116 109.6453 113.3864 107.9984 107.9754 107.9668 114.4864 122.6138 122.8947 113.3837 123.5128 123.1035 111.6029 119.034 129.3624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 10 10 30 30 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 5 5 10 10 27 27 13 13 28 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 13 13 13 13 14 14 14 10 10 15 15 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 5 13 14 29 3 5 6 20 21 6 20 21 7 22 23 7 22 23 24 25 26 24 25 26 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 1 13 1 13 1 13 2 3 2 3 2 3 4 20 21 4 20 21 4 20 21 4 22 23 4 22 23 4 22 23 14 27 14 27 15 28 15 28 1 29 1 -176.881 -0.4122 0.2007 -179.516 2.3237 -176.7695 -59.3887 -178.8723 63.2838 173.9591 54.4755 -63.3683 59.5263 -63.2132 179.0616 -173.8545 63.406 -54.3192 -57.7611 -176.2121 63.0427 176.1859 57.7349 -63.0103 -53.6635 -177.459 65.4104 70.8445 -52.951 -170.0816 -171.8979 64.3066 -52.824 53.812 -65.9023 177.1833 -69.9181 170.3676 53.4532 173.1125 53.3982 -63.5162 -155.2469 29.0505 -33.5565 150.7409 84.9414 -90.7612 -42.8645 138.0935 -160.7553 20.2028 77.875 -101.167 57.2976 176.4006 -66.3556 -178.7994 -59.6964 57.5474 -61.4671 57.6359 174.8797 -57.6525 66.0143 -176.7824 61.7283 -174.6049 -57.4017 178.8509 -57.4823 59.721 0.53 -178.6724 176.5931 -2.6092 -0.3945 179.6826 178.8054 -1.1176 0.0564 179.7361 179.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.18819999999994 AuxInfo=1/0/N:12,14,13,6,7,8,9,15,10,11,5,4,2,3,1/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,14.1/rA:30SOO1NCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s2s3s5;s4;s10;s13;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.310753 0.000000 3.749415 2.233113 0.000000 4.733008 4.999963 5.056423 0.000000 2.818454 2.405190 2.488700 2.955658 0.000000 4.146386 2.709625 3.612419 2.479531 1.548061 0.000000 3.124919 3.681231 2.870506 2.479158 1.547258 2.503100 0.000000 4.543488 4.218591 4.903643 1.500667 2.546585 1.535292 2.921078 0.000000 3.648520 4.890183 4.393398 1.501072 2.545576 2.921147 1.535035 2.467409 0.000000 1.750304 3.035728 3.270501 3.724623 1.493896 2.530724 2.538746 3.124532 3.129791 0.000000 3.422697 1.376391 1.206384 4.305698 1.540615 2.518059 2.492370 3.888860 3.872140 2.425505 0.000000 5.688882 6.428191 6.515064 1.493535 4.350412 3.809517 3.809082 2.456799 2.456953 4.854195 5.767576 0.000000 2.554325 3.491364 4.348072 4.416788 2.589847 3.029350 3.801965 3.443679 4.129397 1.363672 3.381800 5.350297 0.000000 2.550034 4.671559 5.267368 5.515643 3.810359 4.443552 4.801120 4.685215 5.019534 2.351066 4.494820 6.268039 1.445723 0.000000 1.739581 5.105090 5.115165 5.748550 3.990269 4.992926 4.640184 5.241709 4.910325 2.534566 4.607293 6.505140 2.347278 1.359818 0.000000 4.496394 2.449598 3.990781 3.447563 2.196553 1.106899 3.480715 2.185255 3.938061 2.754054 2.799774 4.630973 2.791528 4.228282 5.024882 0.000000 4.978440 2.818796 3.601517 2.732623 2.180313 1.110403 2.765638 2.171643 3.323134 3.467891 2.681156 4.095756 4.083302 5.502115 5.988694 1.768947 0.000000 4.148599 3.781623 2.840992 2.726027 2.179020 2.760336 1.112160 3.316331 2.170122 3.474613 2.658060 4.089620 4.698187 5.802305 5.693308 3.774297 2.556498 0.000000 2.727836 4.107744 2.753884 3.446749 2.208842 3.488604 1.106815 3.945258 2.184946 2.789364 2.768260 4.629881 4.141557 4.885034 4.422937 4.361743 3.780050 1.761687 0.000000 5.621572 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4.154109 2.738782 3.446023 2.203858 3.498721 1.104780 3.933085 2.185586 2.787799 2.792153 4.629593 4.171344 4.934810 4.477187 4.367319 3.788870 1.776194 0.000000 5.669311 4.877496 5.745582 2.109943 3.517009 2.168351 3.913286 1.106411 3.393471 4.151255 4.704111 2.645904 4.333432 5.572889 6.251980 2.510320 2.465155 4.112532 4.967593 0.000000 4.199233 4.653609 5.360805 2.161030 2.868038 2.189920 3.368813 1.120466 2.756839 2.875842 4.309845 2.771260 2.967395 4.006416 4.599927 2.516704 3.092494 4.032508 4.203220 1.793507 0.000000 3.102627 5.294418 4.833964 2.161759 2.862607 3.366115 2.190983 2.756364 1.120589 2.884986 4.289548 2.773305 3.803754 4.457745 4.230208 4.200511 4.024900 3.095626 2.515318 3.758599 2.593209 0.000000 4.377106 5.845157 4.933017 2.110646 3.512172 3.913636 2.168735 3.393106 1.106076 4.162826 4.677105 2.646726 5.288982 6.103874 5.813223 4.966447 4.106307 2.469350 2.508938 4.206942 3.757734 1.792209 0.000000 6.627984 6.867421 7.110664 2.120377 4.973407 4.082548 4.601966 2.690727 3.409043 5.594299 6.318961 1.105075 6.033844 7.046379 7.408458 4.763364 4.203563 4.723894 5.522666 2.403133 3.116110 3.789358 3.647188 0.000000 6.197363 7.180290 6.845333 2.119391 4.970985 4.600990 4.081627 3.406904 2.691078 5.597319 6.309373 1.104879 6.348955 7.230697 7.254813 5.521285 4.716129 4.208028 4.762182 3.645681 3.786915 3.117237 2.403117 1.787872 0.000000 5.538753 6.895595 6.957960 2.177512 4.685440 4.242123 4.243446 2.794650 2.796053 4.875050 6.196496 1.120132 5.300427 6.028356 6.201176 4.932999 4.736409 4.742772 4.933452 3.074437 2.644147 2.646273 3.073975 1.799971 1.799715 0.000000 3.697381 3.304351 4.777917 4.612858 2.959439 2.856567 4.349473 3.379138 4.672113 2.180245 3.619872 5.584538 1.092113 2.232607 3.386687 2.228159 3.852967 5.079140 4.855277 3.925589 2.868136 4.388104 5.771602 5.916245 6.527135 5.442919 0.000000 3.693077 5.317126 6.298689 6.440378 4.836213 5.256136 5.923928 5.481602 6.103156 3.405480 5.430087 7.167203 2.239439 1.092673 2.182638 4.834144 6.312885 6.887985 6.021091 6.148359 4.627287 5.388554 7.083197 7.685945 8.020498 6.674223 2.638945 0.000000 2.507820 6.087314 6.065365 6.736365 5.090829 6.118335 5.616439 6.314098 5.840847 3.626927 5.639149 7.455246 3.420479 2.239278 1.088599 6.136338 7.104171 6.668387 5.235876 7.261832 5.560502 4.981125 6.544115 8.274722 8.016122 6.937358 4.401926 2.672876 0.000000 4.998159 0.995457 2.383683 5.992957 3.307139 3.755104 4.462183 5.279469 5.787837 3.861894 1.964928 7.437317 4.239943 5.277713 5.690357 3.497744 3.740198 4.459924 4.723971 5.820541 5.647198 6.151814 6.601543 7.789325 8.048588 7.850233 4.152976 5.952929 6.611984 0.000000 0.6643725 0.4633823 0.3697005 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 38585 LenC2= 7246 LenP2D= 24097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.25D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1030.10623621396 -1030.12066762749 -0.014431413534 -1030.41848470993 -0.297817082444 -1030.42160367350 -0.003118963566 -1030.48811814751 -0.066514474016 -1030.49307714190 -0.004958994384 -1030.49350276030 -0.000425618402 -1030.49353875171 -0.000035991412 -1030.49354137971 -0.000002627998 -1030.49343764029 0.000103739416 -1030.49343778505 -0.000000144757 -1030.49343779180 -0.000000006748 -1030.49343813178 -0.000000339985 -1030.49343814213 -0.000000010344 -1030.49343814341 -0.000000001281 -1030.49343814351 -0.000000000097 -1030.49343814353 -0.000000000022 -1030.49343814 17 1.027010981335e+03 -4.769419467975e+03 1.537734095266e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.94507711e-03 7.07585909e-01 7.21823043e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000391028 -0.011288210 -0.045819397 0.004569618 0.001839549 0.029906528 0.012446936 -0.035530320 -0.059433595 0.004321960 0.017270471 -0.000755549 -0.007382063 -0.016612033 -0.002869539 -0.000895056 0.000141061 0.010638742 -0.003730003 -0.005363448 -0.008790699 -0.008807847 -0.007973374 -0.001112744 -0.008882953 -0.007922910 0.000696688 -0.007285888 -0.003339828 0.004084685 -0.012035159 0.026610162 0.038390824 -0.005752206 -0.016410017 0.000541321 0.012560082 0.017019490 0.015044748 -0.007305230 -0.001095102 0.028236003 0.008942666 0.007629267 -0.005275056 -0.001028184 0.000733489 -0.002236430 0.000902301 0.003276795 -0.002337886 0.001101826 0.004153112 0.002128644 0.001179926 0.001783358 0.001462906 0.001757925 -0.000214401 -0.002910404 0.000944084 0.003472772 -0.002497071 0.001360924 0.003997898 0.002043303 0.001763077 0.000308198 0.003215356 -0.000519782 0.000526688 0.002532271 -0.000282861 0.000255318 -0.002450235 0.006840532 0.008260700 -0.000286178 -0.003440448 -0.002105392 0.005448869 0.004626118 0.005629690 0.002729529 0.004643763 0.003505605 -0.005734645 -0.001005086 0.001441414 -0.004590990 0.059433595 0.012524359 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.50545698205 -1030.50547997965 -0.000022997598 -1030.50548002966 -0.000000050014 -1030.50548014911 -0.000000119445 -1030.50548021378 -0.000000064672 -1030.50548022142 -0.000000007643 -1030.50548022191 -0.000000000486 -1030.50548022197 -0.000000000062 -1030.50548022197 -0.000000000004 -1030.50548022 9 1.026365773657e+03 -4.740860153261e+03 1.523853484375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.117476 -18.812863 -18.769616 -13.985803 -10.038414 -9.948398 -9.942347 -9.930784 -9.917703 -9.915724 -9.913902 -9.911021 -9.908235 -9.902883 -9.898323 -7.719033 -5.740883 -5.736035 -5.730829 -1.019540 -0.938980 -0.841342 -0.809094 -0.754127 -0.687249 -0.670429 -0.663873 -0.637328 -0.590043 -0.571130 -0.546767 -0.518982 -0.505030 -0.476849 -0.461428 -0.449865 -0.420675 -0.412331 -0.407674 -0.402660 -0.395563 -0.385252 -0.368931 -0.357897 -0.351891 -0.350806 -0.342748 -0.336503 -0.329079 -0.319887 -0.312589 -0.305686 -0.300297 -0.291612 -0.278927 -0.275719 -0.239462 -0.227875 -0.206878 -0.160296 -0.067643 -0.038488 -0.000386 0.020178 0.036382 0.042570 0.077692 0.087390 0.102280 0.109988 0.117760 0.120388 0.128630 0.132370 0.146796 0.147670 0.152272 0.158037 0.168183 0.172723 0.178628 0.179193 0.188171 0.190313 0.198710 0.211391 0.222762 0.226544 0.235223 0.237912 0.253981 0.263032 0.272926 0.279174 0.281313 0.293607 0.297902 0.305937 0.321248 0.332505 0.338672 0.340705 0.352636 0.360952 0.370692 0.374212 0.380870 0.391066 0.401097 0.406353 0.420085 0.429139 0.444817 0.458741 0.474847 0.477100 0.497000 0.506118 0.515736 0.525904 0.530294 0.558124 0.574896 0.587181 0.593201 0.606704 0.614965 0.632721 0.641989 0.659374 0.710318 0.727801 0.740910 0.775374 0.783853 0.806379 0.809899 0.841337 0.866008 0.873024 0.895177 0.902357 0.920749 0.937454 0.960176 0.977350 0.992507 1.018554 1.032653 1.037708 1.051764 1.087880 1.099630 1.122688 1.141188 1.147536 1.178167 1.186400 1.217179 1.226318 1.242536 1.268263 1.292857 1.388014 1.432448 1.519255 1.550362 1.610582 1.737086 5.115271 5.131571 5.269518 7.452592 22.346956 22.446037 22.523052 22.535937 22.592189 22.599586 22.621966 22.656658 22.688869 22.698416 22.740144 31.543995 41.458860 41.549057 191.716245 121.095900 29.115932 29.116774 22.049348 15.956389 15.957796 15.954828 15.955630 15.957881 15.957973 15.956206 15.954788 15.957477 15.956359 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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35.8580 -13.0161 -2335.4804 -1356.1739 -766.0892 -13.1557 24.2252 0.5037 -27.0911 37.3315 68.2303 -529.7766 -480.8963 -346.6310 -11.6243 49.2797 10.2569 0 -1030.5054802 9.059E-9 2.746E-5 1.0851508,-1.1637356,0.0785848,0.5420071,2.3045798,-4.1891847 C01 [X(C11H15N1O2S1)] -0.0057291 0.7089735 0.7543165 @ -0.000009332 -0.000020167 0.000023765 -0.000005749 -0.000002086 -0.000015946 0.000018294 -0.000001895 0.000040404 -0.000054004 -0.000086001 0.000002345 -0.000033289 -0.000031695 0.000084110 0.000015325 0.000016329 -0.000055459 -0.000001596 -0.000010658 -0.000015123 0.000053778 0.000036188 0.000052969 0.000067267 0.000022363 -0.000046116 0.000039139 0.000003785 -0.000030693 -0.000041590 0.000059777 0.000009809 -0.000034534 0.000075379 -0.000019734 0.000031993 0.000021935 -0.000013991 -0.000031382 -0.000053448 -0.000013068 0.000011572 0.000016743 0.000033510 -0.000014699 0.000002514 0.000004832 -0.000008659 0.000007847 0.000014528 -0.000007044 -0.000005478 0.000007761 0.000002623 -0.000011599 0.000014322 -0.000006319 0.000013812 -0.000008207 -0.000004976 0.000000500 -0.000010619 -0.000003136 -0.000010959 -0.000001463 -0.000002662 -0.000003288 -0.000001676 0.000014765 0.000007412 -0.000016161 0.000014835 0.000002517 -0.000005513 0.000000111 -0.000010217 -0.000012999 -0.000010659 -0.000005602 -0.000012183 0.000009790 0.000000091 -0.000023564 -0.000006737 -0.000025961 0.000005262 -0.000003125 -0.000008137 0.000008900 210.18819999999994 AuxInfo=1/0/N:12,14,13,6,7,8,9,15,10,11,5,4,2,3,1/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,14.1/rA:30SOO1NCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s2s3s5;s4;s10;s13;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000228358 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H15NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.18819999999994 0 1 AuxInfo=1/0/N:12,14,13,6,7,8,9,15,10,11,5,4,2,3,1/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,14.1/rA:30SOO1NCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s2s3s5;s4;s10;s13;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20031.inp" -scrdir="/scratch/" chk=000228358-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 000228358 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000465 0.000111 0.061009 0.017795 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.204873e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1160.1354272916 188 432 188 60 60 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 30 30 30 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 0 0 210.18819999999994 AuxInfo=1/0/N:12,14,13,6,7,8,9,15,10,11,5,4,2,3,1/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,14.1/rA:30SOO1NCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s2s3s5;s4;s10;s13;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.398386 0.000000 3.876059 2.316447 0.000000 4.764406 5.094826 5.056006 0.000000 2.912439 2.444538 2.496689 2.974428 0.000000 4.228744 2.801781 3.651378 2.488435 1.562704 0.000000 3.182043 3.750793 2.849786 2.488521 1.557241 2.522644 0.000000 4.597385 4.311027 4.924550 1.482177 2.567196 1.539797 2.923045 0.000000 3.686445 4.960511 4.380998 1.483078 2.562480 2.922126 1.539717 2.446108 0.000000 1.820558 3.040123 3.325080 3.754951 1.529271 2.556781 2.571635 3.160568 3.169393 0.000000 3.539782 1.402099 1.249533 4.336022 1.544612 2.547534 2.516875 3.918165 3.898053 2.452763 0.000000 5.744655 6.517527 6.503142 1.474902 4.379506 3.813035 3.813622 2.454541 2.456153 4.919597 5.794307 0.000000 2.639131 3.425187 4.391890 4.514256 2.638251 3.073364 3.871197 3.548085 4.235272 1.388051 3.379979 5.509482 0.000000 2.637239 4.601025 5.335139 5.610349 3.867616 4.482465 4.883766 4.775723 5.139918 2.380575 4.511275 6.439746 1.442465 0.000000 1.791854 5.093650 5.220766 5.815830 4.062089 5.043950 4.723345 5.306490 5.008734 2.567364 4.669375 6.632200 2.362934 1.384673 0.000000 4.578232 2.544476 4.062185 3.445381 2.209373 1.102508 3.497053 2.186721 3.931315 2.765894 2.837193 4.629064 2.797665 4.228224 5.049867 0.000000 5.056349 2.933546 3.619972 2.733535 2.174291 1.105792 2.770797 2.161084 3.306556 3.486134 2.700549 4.067231 4.112545 5.530396 6.036047 1.777945 0.000000 4.204097 3.863922 2.792533 2.740544 2.172977 2.778196 1.104857 3.314133 2.165009 3.498095 2.671352 4.073881 4.749133 5.865780 5.765658 3.792605 2.567191 0.000000 2.740778 4.154109 2.738782 3.446023 2.203858 3.498721 1.104779 3.933085 2.185586 2.787799 2.792152 4.629593 4.171344 4.934811 4.477187 4.367319 3.788869 1.776193 0.000000 5.669311 4.877495 5.745582 2.109943 3.517008 2.168350 3.913286 1.106411 3.393470 4.151255 4.704111 2.645903 4.333432 5.572890 6.251979 2.510319 2.465155 4.112532 4.967593 0.000000 4.199234 4.653609 5.360805 2.161029 2.868038 2.189920 3.368813 1.120467 2.756839 2.875842 4.309846 2.771259 2.967395 4.006416 4.599926 2.516704 3.092495 4.032508 4.203221 1.793508 0.000000 3.102627 5.294418 4.833964 2.161759 2.862607 3.366114 2.190983 2.756364 1.120589 2.884986 4.289548 2.773305 3.803754 4.457745 4.230208 4.200510 4.024900 3.095626 2.515318 3.758599 2.593209 0.000000 4.377106 5.845156 4.933017 2.110647 3.512172 3.913635 2.168735 3.393107 1.106076 4.162826 4.677105 2.646726 5.288982 6.103874 5.813222 4.966447 4.106306 2.469350 2.508938 4.206942 3.757734 1.792210 0.000000 6.627984 6.867421 7.110664 2.120376 4.973408 4.082548 4.601966 2.690727 3.409044 5.594299 6.318961 1.105074 6.033845 7.046380 7.408458 4.763363 4.203563 4.723895 5.522666 2.403133 3.116109 3.789358 3.647188 0.000000 6.197364 7.180289 6.845333 2.119391 4.970985 4.600990 4.081628 3.406904 2.691079 5.597319 6.309373 1.104879 6.348955 7.230697 7.254813 5.521284 4.716129 4.208029 4.762183 3.645680 3.786914 3.117238 2.403118 1.787871 0.000000 5.538753 6.895594 6.957960 2.177511 4.685440 4.242122 4.243446 2.794650 2.796053 4.875050 6.196496 1.120131 5.300427 6.028357 6.201176 4.932998 4.736408 4.742772 4.933452 3.074436 2.644146 2.646273 3.073975 1.799970 1.799714 0.000000 3.697381 3.304350 4.777917 4.612858 2.959439 2.856567 4.349473 3.379138 4.672113 2.180245 3.619873 5.584537 1.092114 2.232607 3.386686 2.228159 3.852967 5.079140 4.855277 3.925589 2.868136 4.388104 5.771602 5.916246 6.527135 5.442919 0.000000 3.693077 5.317126 6.298689 6.440378 4.836213 5.256136 5.923929 5.481603 6.103156 3.405480 5.430087 7.167203 2.239439 1.092673 2.182638 4.834145 6.312886 6.887986 6.021091 6.148359 4.627288 5.388554 7.083197 7.685945 8.020499 6.674224 2.638945 0.000000 2.507820 6.087314 6.065365 6.736365 5.090829 6.118334 5.616439 6.314098 5.840847 3.626927 5.639149 7.455247 3.420479 2.239278 1.088600 6.136339 7.104171 6.668387 5.235876 7.261832 5.560502 4.981125 6.544115 8.274722 8.016122 6.937358 4.401926 2.672876 0.000000 4.998159 0.995457 2.383683 5.992957 3.307139 3.755105 4.462183 5.279469 5.787837 3.861894 1.964929 7.437317 4.239944 5.277714 5.690358 3.497745 3.740198 4.459924 4.723971 5.820541 5.647199 6.151814 6.601544 7.789325 8.048588 7.850233 4.152976 5.952929 6.611984 0.000000 C11H15NO2S 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 0 0 210.18819999999994 AuxInfo=1/0/N:12,14,13,6,7,8,9,15,10,11,5,4,2,3,1/E:(4,5)(6,7)/CRV:2.3,3.3,8.3,9.3,10.3,14.1/rA:30SOO1NCCCCCC3C3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s1s5;s2s3s5;s4;s10;s13;s1s14;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6643725 0.4633823 0.3697005 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= 7750 NPrTT= 38585 LenC2= 7246 LenP2D= 24097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.25D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1030.11946906111 -1030.09023511256 0.029233948551 -1030.39939539506 -0.309160282501 -1030.33655145187 0.062843943191 -1030.49222548491 -0.155674033039 -1030.50413282582 -0.011907340914 -1030.50518097749 -0.001048151662 -1030.50531856419 -0.000137586707 -1030.50533141595 -0.000012851761 -1030.50533324456 -0.000001828604 -1030.50547704985 -0.000143805293 -1030.50547758851 -0.000000538660 -1030.50547752359 0.000000064921 -1030.50547761415 -0.000000090560 -1030.50547762080 -0.000000006651 -1030.50547762109 -0.000000000293 -1030.50547762117 -0.000000000075 -1030.50547762120 -0.000000000036 -1030.50547762 18 1.026365643334e+03 -4.740859932655e+03 1.523853384408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208692. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.26D-15 1.08D-09 XBig12= 2.50D+02 6.40D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.26D-15 1.08D-09 XBig12= 8.41D+01 1.66D+00. 90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 3.76D-01 5.69D-02. 90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 2.37D-04 1.46D-03. 55 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 3.13D-08 1.25D-05. 7 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 1.44D-12 1.57D-07. 3 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 6.68D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.936 15.597 136.277 -2.058 -1.811 139.058 219.551 51.869 236.611 -0.703 -9.186 308.366 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1819.600S Sat Jan 6 20:27:49 2018 -88.11747 -18.81287 -18.76962 -13.98582 -10.03842 -9.94839 -9.94235 -9.93078 -9.91769 -9.91574 -9.91391 -9.91102 -9.90824 -9.90287 -9.89834 -7.71903 -5.74088 -5.73603 -5.73083 -1.01954 -0.93898 -0.84135 -0.80909 -0.75412 -0.68725 -0.67043 -0.66387 -0.63733 -0.59004 -0.57113 -0.54677 -0.51898 -0.50503 -0.47685 -0.46143 -0.44986 -0.42067 -0.41233 -0.40768 -0.40266 -0.39557 -0.38526 -0.36893 -0.35790 -0.35189 -0.35081 -0.34275 -0.33650 -0.32907 -0.31989 -0.31259 -0.30569 -0.30030 -0.29161 -0.27893 -0.27572 -0.23946 -0.22788 -0.20688 -0.16030 -0.06764 -0.03849 -0.00039 0.02017 0.03638 0.04257 0.07769 0.08739 0.10227 0.10998 0.11775 0.12039 0.12863 0.13237 0.14680 0.14766 0.15227 0.15803 0.16817 0.17270 0.17862 0.17920 0.18817 0.19029 0.19871 0.21139 0.22276 0.22654 0.23522 0.23791 0.25398 0.26301 0.27287 0.27917 0.28132 0.29361 0.29790 0.30593 0.32122 0.33249 0.33867 0.34069 0.35263 0.36095 0.37069 0.37420 0.38087 0.39106 0.40112 0.40634 0.42008 0.42912 0.44480 0.45872 0.47482 0.47709 0.49700 0.50612 0.51572 0.52587 0.53029 0.55812 0.57487 0.58719 0.59320 0.60670 0.61497 0.63271 0.64198 0.65936 0.71031 0.72782 0.74088 0.77535 0.78386 0.80638 0.80989 0.84130 0.86600 0.87301 0.89517 0.90235 0.92074 0.93744 0.96017 0.97733 0.99251 1.01855 1.03266 1.03770 1.05176 1.08788 1.09965 1.12268 1.14118 1.14754 1.17816 1.18639 1.21718 1.22630 1.24253 1.26827 1.29289 1.38802 1.43244 1.51924 1.55037 1.61059 1.73706 5.11525 5.13158 5.26953 7.45258 22.34695 22.44603 22.52305 22.53593 22.59218 22.59959 22.62196 22.65666 22.68887 22.69842 22.74014 31.54398 41.45885 41.54905 191.71625 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 29 30 S O O N C C C C C C C C C C C H H H H H H H H H H H H H H H 0.244682 -0.419831 -0.219950 -0.052050 0.228315 -0.462136 -0.498153 -0.390699 -0.385699 -0.143167 0.147923 -0.618706 -0.282740 -0.147490 -0.511414 0.222907 0.225628 0.234803 0.230634 0.208621 0.203814 0.199629 0.211573 0.222395 0.224119 0.188192 0.252065 0.243151 0.263259 0.380326 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 S O O N C C C C C C C C C C C 0.244682 -0.039506 -0.219950 -0.052050 0.228315 -0.013602 -0.032716 0.021736 0.025503 -0.143167 0.147923 0.016001 -0.030675 0.095661 -0.248154 0.00000 4.57185609e-02 -5.39829780e-01 8.82196303e-01 1.42935867e+02 1.55967816e+01 1.36277422e+02 -2.05841123e+00 -1.81091597e+00 1.39058263e+02 -8.1067 -7.1851 0.0014 0.0019 0.0026 11.3573 30.5573 41.2364 61.6833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4792 41.2170 61.5604 97.9309 140.8955 159.9702 181.4234 232.2972 237.7800 247.0935 299.8332 319.3573 343.5726 353.2431 373.8232 457.1798 473.6045 484.4334 500.1808 543.0658 563.9722 601.4224 622.4426 634.8840 688.1270 696.7245 710.0702 742.8059 803.4666 814.8090 831.3639 843.4337 906.7289 925.1701 934.8255 995.1248 1006.0038 1026.1132 1041.6289 1061.5797 1068.8181 1084.4624 1092.0690 1110.5143 1135.3640 1139.9346 1163.8013 1187.5815 1205.9451 1230.8275 1278.4626 1283.4586 1287.6337 1293.3029 1323.9646 1337.5110 1348.0019 1352.8549 1376.7874 1430.6608 1454.5275 1461.1887 1463.3702 1468.2943 1475.6635 1480.4180 1481.7599 1543.2469 1646.4414 2848.7016 2849.5453 2865.1516 3009.5176 3011.9909 3016.9126 3025.4687 3031.5376 3074.1530 3075.0829 3083.9425 3170.3589 3188.0325 3236.3646 3513.4489 6.4004 12.0859 4.1278 5.0775 2.5482 5.1926 3.7104 1.1774 4.7649 2.8970 4.9632 2.6974 2.0593 3.9318 1.9524 3.9552 4.9842 3.1593 4.4846 2.6090 2.5204 1.4762 4.5240 3.9047 5.9911 1.2016 4.9227 3.2549 4.0867 1.5458 1.3229 3.5545 1.4089 2.5864 2.7299 2.6190 2.2089 1.7767 2.3579 1.7776 1.7569 1.4820 1.6235 1.3903 2.9465 2.5099 2.4606 1.1027 1.9562 1.5583 1.8073 1.7861 1.8839 1.5034 1.4097 2.0983 1.3906 1.3349 1.4054 1.1803 1.0850 1.0710 1.0575 1.4727 2.4284 1.1360 1.0656 5.5355 9.4753 1.0624 1.0713 1.0639 1.0674 1.0662 1.0727 1.0813 1.0846 1.1023 1.1010 1.0999 1.0894 1.0974 1.1003 1.0640 0.0035 0.0121 0.0092 0.0287 0.0298 0.0783 0.0720 0.0374 0.1587 0.1042 0.2629 0.1621 0.1432 0.2891 0.1607 0.4871 0.6587 0.4368 0.6610 0.4534 0.4723 0.3146 1.0327 0.9273 1.6715 0.3437 1.4624 1.0581 1.5544 0.6047 0.5387 1.4898 0.6825 1.3043 1.4056 1.5280 1.3171 1.1022 1.5073 1.1803 1.1825 1.0269 1.1408 1.0102 2.2378 1.9216 1.9636 0.9163 1.6761 1.3909 1.7404 1.7335 1.8403 1.4816 1.4559 2.2116 1.4888 1.4395 1.5696 1.4234 1.3524 1.3473 1.3342 1.8706 3.1156 1.4668 1.3785 7.7674 15.1334 5.0795 5.1251 5.1455 5.6962 5.6988 5.7524 5.8318 5.8730 6.1376 6.1340 6.1631 6.4516 6.5716 6.7903 7.7385 0.1428 0.8052 0.1570 0.9541 0.1616 0.3927 2.7101 0.1172 2.5593 0.6652 3.8031 7.5732 0.3232 0.7151 2.8100 5.4639 2.6665 0.8719 12.6972 18.7097 3.3686 110.3042 8.6917 35.2953 5.5047 103.4660 28.2701 1.7348 11.0793 1.4891 9.8159 0.7772 0.7313 23.2156 7.8896 97.3730 12.3612 2.7850 91.4783 28.2786 7.2328 42.9908 15.6289 6.9578 12.9103 17.1506 16.4707 3.8266 5.2997 26.3313 17.2566 15.1381 15.7100 11.3161 0.9000 0.5198 4.1720 2.1510 4.0380 1.6244 14.3748 6.5432 23.5373 15.4028 18.0644 6.5999 7.9700 2.5606 226.3386 52.2683 33.0585 191.2751 1.7247 21.3627 48.4582 64.2558 40.8751 20.7508 34.6297 24.6847 7.4809 3.4806 0.8616 25.6980 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 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