Gaussian 09 GINC-KIMIK2034 CBGUSER 000200791 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:10,11,13,12,15,14,9,16,4,5,8,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s4;s5s6;s4;s4;s5;s5;s7s12;s8s13;s1s2;s4;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24918.inp" -scrdir="/scratch/" chk=000200791.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 000200791 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 16 16 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 4 5 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 6 16 7 16 8 8 10 11 17 9 12 13 7 9 14 15 18 19 20 21 22 23 24 14 25 15 26 27 28 29 30 1.389 1.466 1.3875 1.4665 1.2132 1.5337 1.5311 1.5279 1.1188 1.4226 1.3994 1.4715 1.4279 1.3746 1.3769 1.4897 1.0864 1.0965 1.0955 1.0981 1.1001 1.0962 1.0944 1.413 1.0913 1.3404 1.101 1.0865 1.0885 1.0979 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 8 8 10 10 11 9 9 12 1 1 7 2 2 6 3 3 4 5 5 6 4 4 4 19 19 20 4 4 4 22 22 23 5 5 14 5 5 15 7 7 12 8 8 13 1 1 1 2 2 29 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 16 10 11 17 11 17 17 12 13 13 7 9 9 6 14 14 4 15 15 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 15 26 26 12 27 27 13 28 28 2 29 30 29 30 30 106.0385 106.0513 108.1266 110.2473 108.9613 111.7404 109.0689 108.6519 121.2842 119.7629 118.9517 109.8802 127.8224 122.2974 109.9486 128.097 121.9541 122.66 121.9311 115.4081 116.1455 121.5924 122.259 110.9137 112.0227 111.4335 107.5352 107.0404 107.6613 111.1038 111.4664 111.625 106.6239 107.8365 107.9624 122.1941 119.7117 118.0929 124.3248 115.5179 120.1543 116.1214 122.2887 121.5897 120.8718 116.6182 122.5082 108.0814 107.8823 107.8964 107.8655 107.8578 116.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 6 6 6 16 16 7 7 7 10 10 11 11 17 17 8 8 8 11 11 11 17 17 17 8 8 8 10 10 10 17 17 17 12 12 13 13 9 9 13 13 9 9 12 12 1 1 9 9 1 1 7 7 2 2 6 6 3 3 4 4 5 5 25 25 5 5 26 26 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 6 6 16 16 16 7 7 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 7 9 2 29 30 6 14 1 29 30 3 15 3 15 3 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 18 6 18 14 25 14 25 15 26 15 26 2 14 2 14 5 18 5 18 12 27 12 27 13 28 13 28 7 27 7 27 8 28 8 28 0.022 179.9701 -0.0647 -116.4525 116.3215 -0.0704 179.7309 0.0832 116.482 -116.328 -98.8994 80.7694 23.5237 -156.8075 142.6785 -37.6526 -178.2986 -58.1333 62.5553 60.1965 -179.6382 -58.9495 -59.9452 60.2201 -179.0912 -53.537 65.232 -173.9468 66.7341 -174.4969 -53.6757 -172.88 -54.111 66.7101 -0.2886 179.079 -179.8967 -0.5292 0.6868 -179.7345 -179.7019 -0.1232 -38.0474 142.5915 142.3353 -37.0258 0.0315 -179.7842 -179.92 0.2643 179.8861 0.5232 -0.1716 -179.5346 -179.6687 0.1732 0.1112 179.9531 -1.7638 178.7168 178.5647 -0.9547 -0.5756 179.5812 179.8392 -0.004 -179.5776 -0.0871 -0.2443 179.2461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 164 180 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= 39718 LenC2= 6707 LenP2D= 22073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 5.30D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 164 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00296 0.00354 0.00379 0.00484 0.00866 0.01008 0.01695 0.01795 0.01884 0.01931 0.02000 0.02017 0.02036 0.02113 0.02187 0.02239 0.02275 0.02839 0.03877 0.04160 0.04513 0.05457 0.05554 0.05650 0.05674 0.05800 0.07370 0.09841 0.11531 0.11796 0.14864 0.15783 0.15995 0.16000 0.16000 0.16000 0.16006 0.16026 0.16041 0.16071 0.16080 0.16683 0.17897 0.21200 0.21997 0.22380 0.23119 0.23679 0.24581 0.24954 0.25003 0.25569 0.26765 0.28869 0.29533 0.29863 0.31781 0.32390 0.33612 0.33689 0.33878 0.33912 0.33916 0.34080 0.34111 0.34172 0.34273 0.34449 0.34675 0.35037 0.35213 0.35273 0.35377 0.35681 0.38242 0.40555 0.42432 0.44663 0.45093 0.46964 0.48093 0.50290 0.57524 0.85117 RFO step: Lambda=-1.17158750D-07. 1 2 3 0.00106313 0.00000154 0.00000000 0.00000076 0.00000033 0.00000033 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 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 2.67717 2.80797 2.66536 2.81772 2.40226 2.90981 2.94573 2.91137 2.09819 2.71434 2.69595 2.76579 2.67631 2.62469 2.64019 2.81032 2.06450 2.08826 2.08881 2.08846 2.08546 2.08726 2.08884 2.67840 2.07013 2.59248 2.07987 2.06426 2.07467 2.08485 2.08450 1.84724 1.84516 1.89244 1.95326 1.88083 1.94387 1.87708 1.91370 2.08414 2.13625 2.06279 1.92336 2.22364 2.13618 1.93088 2.22892 2.12338 2.11995 2.13064 2.03221 2.04931 2.12413 2.10974 1.92029 1.95610 1.92224 1.88803 1.88927 1.88621 1.92401 1.94256 1.92929 1.87280 1.89999 1.89370 2.13772 2.06953 2.07593 2.23510 2.03341 2.01468 2.03563 2.12028 2.12727 2.11686 2.04123 2.12507 1.87811 1.90542 1.90523 1.89929 1.89924 1.97418 -0.00447 3.13741 0.00696 -2.05165 2.06541 0.00425 -3.13703 -0.00689 2.05568 -2.06920 -1.76130 1.35109 0.38965 -2.78115 2.49496 -0.67583 -3.07746 -0.97602 1.12446 1.04913 -3.13262 -1.03214 -1.04810 1.05334 -3.12937 -0.98595 1.09006 -3.08739 1.13565 -3.07152 -0.96578 -3.07205 -0.99604 1.10970 0.00032 -3.13903 3.14149 0.00214 -0.00097 3.14091 3.14103 -0.00028 0.00846 -3.13122 -3.13355 0.00995 0.00013 3.14144 3.14145 -0.00043 -3.14156 -0.00220 0.00036 3.13972 3.14106 0.00011 -0.00020 -3.14114 0.00883 -3.12489 -3.10337 0.04609 0.00089 -3.14135 -3.14099 -0.00005 -3.13150 0.00183 0.00820 3.14154 0.00005 -0.00002 0.00008 0.00004 -0.00006 0.00007 0.00000 -0.00002 0.00001 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-0.00018 -0.00017 -0.00006 -0.00005 0.00003 0.00011 -0.00012 -0.00004 -0.00150 -0.00068 -0.00170 -0.00088 0.00016 0.00009 -0.00004 -0.00012 0.00095 0.00009 0.00042 -0.00044 2.67729 2.80789 2.66555 2.81787 2.40213 2.91014 2.94572 2.91129 2.09819 2.71441 2.69587 2.76583 2.67620 2.62467 2.64012 2.81041 2.06447 2.08826 2.08881 2.08847 2.08543 2.08722 2.08886 2.67843 2.07011 2.59253 2.07985 2.06428 2.07463 2.08490 2.08456 1.84711 1.84493 1.89266 1.95331 1.88028 1.94402 1.87715 1.91375 2.08411 2.13624 2.06283 1.92344 2.22355 2.13619 1.93096 2.22884 2.12338 2.12027 2.13062 2.03191 2.04931 2.12406 2.10980 1.92037 1.95619 1.92219 1.88794 1.88925 1.88618 1.92401 1.94244 1.92927 1.87286 1.90003 1.89376 2.13771 2.06974 2.07573 2.23529 2.03339 2.01450 2.03566 2.12039 2.12714 2.11667 2.04132 2.12516 1.87831 1.90549 1.90527 1.89923 1.89930 1.97388 -0.00459 3.13741 0.00710 -2.05160 2.06576 0.00430 -3.13713 -0.00700 2.05574 -2.06952 -1.76357 1.34901 0.38775 -2.78285 2.49278 -0.67782 -3.07761 -0.97616 1.12430 1.04868 -3.13306 -1.03260 -1.04875 1.05270 -3.13003 -0.98720 1.08881 -3.08865 1.13482 -3.07236 -0.96664 -3.07266 -0.99665 1.10907 0.00042 -3.13894 3.14142 0.00207 -0.00113 3.14096 3.14103 -0.00007 0.00993 -3.12922 -3.13224 0.01179 0.00018 -3.14157 3.14139 -0.00035 3.14145 -0.00237 0.00030 3.13967 3.14109 0.00022 -0.00032 -3.14119 0.00733 -3.12557 -3.10507 0.04521 0.00106 -3.14126 -3.14103 -0.00017 -3.13056 0.00193 0.00862 3.14110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000018 0.006234 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.352456e-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 4 5 5 5 6 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 6 16 7 16 8 8 10 11 17 9 12 13 7 9 14 15 18 19 20 21 22 23 24 14 25 15 26 27 28 29 30 1.4167 1.4859 1.4104 1.4911 1.2712 1.5398 1.5588 1.5406 1.1103 1.4364 1.4266 1.4636 1.4162 1.3889 1.3971 1.4872 1.0925 1.1051 1.1054 1.1052 1.1036 1.1045 1.1054 1.4173 1.0955 1.3719 1.1006 1.0924 1.0979 1.1033 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 8 8 10 10 11 9 9 12 1 1 7 2 2 6 3 3 4 5 5 6 4 4 4 19 19 20 4 4 4 22 22 23 5 5 14 5 5 15 7 7 12 8 8 13 1 1 1 2 2 29 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 16 10 11 17 11 17 17 12 13 13 7 9 9 6 14 14 4 15 15 6 18 18 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 15 26 26 12 27 27 13 28 28 2 29 30 29 30 30 105.8393 105.7196 108.4291 111.9136 107.7638 111.3757 107.5486 109.6467 119.4126 122.3982 118.1892 110.2006 127.4052 122.3942 110.6312 127.7078 121.661 121.4644 122.0765 116.4371 117.4169 121.7039 120.8791 110.0243 112.0766 110.136 108.176 108.247 108.072 110.2379 111.3005 110.5399 107.3038 108.8616 108.5009 122.4822 118.5756 118.9422 128.0616 116.5056 115.4328 116.633 121.4833 121.8836 121.2872 116.9538 121.7574 107.6076 109.1723 109.1615 108.8214 108.8183 113.1124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 6 6 6 16 16 7 7 7 10 10 11 11 17 17 8 8 8 11 11 11 17 17 17 8 8 8 10 10 10 17 17 17 12 12 13 13 9 9 13 13 9 9 12 12 1 1 9 9 1 1 7 7 2 2 6 6 3 3 4 4 5 5 25 25 5 5 26 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 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 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 6 6 16 16 16 7 7 16 16 16 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 7 9 2 29 30 6 14 1 29 30 3 15 3 15 3 15 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 6 18 6 18 14 25 14 25 15 26 15 26 2 14 2 14 5 18 5 18 12 27 12 27 13 28 13 28 7 27 7 27 8 28 8 -0.2563 179.7606 0.399 -117.5509 118.3393 0.2437 -179.7388 -0.3945 117.7819 -118.5565 -100.9151 77.4119 22.3251 -159.3479 142.9505 -38.7225 -176.3255 -55.9218 64.4268 60.1106 -179.4857 -59.1371 -60.0519 60.3518 -179.2996 -56.491 62.4558 -176.8942 65.0679 -175.9853 -55.3353 -176.0155 -57.0687 63.5813 0.0181 -179.8529 179.9939 0.1229 -0.0555 179.9609 179.9676 -0.0159 0.485 -179.4059 -179.5389 0.5702 0.0075 -180.0087 179.9916 -0.0246 180.0018 -0.126 0.0206 179.8928 179.9694 0.0064 -0.0114 -179.9743 0.5058 -179.0431 -177.8101 2.641 0.0511 -179.9861 -179.9654 -0.0026 -179.422 0.1051 0.4698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:10,11,13,12,15,14,9,16,4,5,8,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s4;s5s6;s4;s4;s5;s5;s7s12;s8s13;s1s2;s4;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373626 0.000000 7.620622 8.428897 0.000000 7.608273 8.886676 2.414998 0.000000 3.711877 4.136123 4.293252 5.041198 0.000000 1.389029 2.305644 6.479059 6.735150 2.374167 0.000000 2.305902 1.387527 7.056781 7.619928 2.765290 1.427888 0.000000 6.884654 7.904890 1.213174 1.533696 3.851093 5.837886 6.570575 0.000000 2.482050 3.609604 5.156752 5.404035 1.422603 1.374588 2.454753 4.487360 0.000000 7.583416 9.174850 3.274326 1.531102 5.531807 6.904237 7.982836 2.481463 5.584340 0.000000 9.083951 10.233557 2.792153 1.527897 6.280254 8.146985 8.930406 2.511696 6.815049 2.532144 0.000000 4.127630 3.704580 5.112077 6.157742 1.399373 2.755258 2.367582 4.876405 2.459588 6.809636 7.255059 0.000000 4.976378 5.607244 2.821930 3.803943 1.471478 3.730618 4.236082 2.462761 2.503468 4.421568 4.935921 2.473266 0.000000 3.610296 2.485641 6.507310 7.407108 2.462080 2.452665 1.376857 6.203437 2.891048 7.977523 8.571105 1.413009 3.791089 0.000000 5.431932 6.444408 2.366994 2.555771 2.487264 4.368205 5.130909 1.489686 3.033640 3.212193 3.835404 3.648066 1.340445 4.881391 0.000000 1.465973 1.466478 8.760164 8.906387 4.594771 2.281154 2.280573 8.097589 3.630049 8.983300 10.346578 4.586627 5.999620 3.632790 6.620906 0.000000 7.313332 8.597932 3.223988 1.118847 5.005182 6.504717 7.390691 2.172367 5.259957 2.171504 2.163268 6.097901 3.970606 7.249581 2.666288 8.580538 0.000000 2.811936 4.464659 4.997604 4.888307 2.196257 2.159648 3.450069 4.190669 1.086448 4.828131 6.374029 3.448142 2.744897 3.977465 2.834090 4.183549 4.761235 0.000000 8.274510 9.976472 4.241686 2.178334 6.482709 7.703872 8.834591 3.452044 6.431919 1.096495 2.794752 7.771618 5.433106 8.898473 4.168064 9.693180 2.513471 5.611889 0.000000 6.632352 8.358477 3.664049 2.191448 4.967414 6.061590 7.233249 2.728516 4.791219 1.095544 3.495366 6.321087 4.072145 7.379042 2.930113 8.060236 2.531229 3.929621 1.768156 0.000000 8.096050 9.647004 3.174707 2.186056 5.902893 7.380283 8.428340 2.757141 6.039241 1.098093 2.793569 7.148745 4.706118 8.363405 3.678494 9.491457 3.099166 5.310011 1.764595 1.770871 0.000000 9.517757 10.623600 2.558855 2.180626 6.556607 8.535079 9.287978 2.719268 7.174216 2.851067 1.100111 7.497568 5.128206 8.862961 4.190000 10.780198 3.089186 6.753475 3.239761 3.845232 2.671851 0.000000 9.328021 10.267990 2.974808 2.182178 6.341959 8.310691 8.953727 2.816372 7.026982 3.490341 1.096174 7.155463 5.023568 8.472822 4.039022 10.504364 2.475145 6.730860 3.776996 4.345051 3.824393 1.761203 0.000000 9.730327 11.018447 3.853730 2.182816 7.172055 8.890950 9.754347 3.475418 7.574837 2.754134 1.094414 8.204246 5.885245 9.481929 4.696351 11.033040 2.558463 7.035644 2.568485 3.778727 3.074629 1.773568 1.771800 0.000000 5.217839 4.617331 4.889765 6.244547 2.159386 3.846473 3.354390 4.874009 3.443548 7.061052 7.154923 1.091289 2.674230 2.154013 3.887898 5.617518 6.260545 4.345613 8.049342 6.726758 7.331928 7.321908 6.938222 8.162922 0.000000 5.802257 6.175525 2.530328 4.188285 2.184819 4.506309 4.796671 2.677907 3.390408 4.871475 5.071758 2.724905 1.101038 4.110880 2.119395 6.720112 4.557011 3.709808 5.930817 4.688386 4.949886 5.058611 5.098081 6.105228 2.538659 0.000000 4.467528 2.818699 7.248962 8.294190 3.448400 3.449226 2.162065 7.047344 3.977562 8.951502 9.374952 2.187592 4.660489 1.086519 5.798487 4.189608 8.136130 5.063977 9.883458 8.401571 9.317496 9.643614 9.191180 10.315092 2.496332 4.819484 0.000000 4.999034 6.270333 3.296974 2.667561 2.771181 4.121799 5.061415 2.203904 2.854237 3.133206 4.106766 4.019847 2.133089 5.058592 1.088548 6.259213 2.406120 2.435398 3.916315 2.639682 3.851251 4.664118 4.365234 4.781942 4.463785 3.104835 6.037151 0.000000 2.083973 2.084195 9.359571 9.298223 5.247869 2.983118 2.982524 8.609710 4.266970 9.412260 10.735569 5.241632 6.626541 4.271116 7.124444 1.097917 8.849895 4.748230 10.041015 8.491737 10.017818 11.261735 10.854088 11.363458 6.252382 7.424324 4.754592 6.638901 0.000000 2.084206 2.084148 9.348802 9.591651 5.245963 2.982355 2.981373 8.744531 4.266512 9.551789 11.047206 5.236092 6.624342 4.267748 7.299764 1.097986 9.351042 4.745061 10.279084 8.592591 9.974031 11.410518 11.268568 11.741379 6.245494 7.267809 4.751073 6.994809 1.872010 0.000000 1.4848840 0.1942875 0.1763312 -9.97946 -9.97262 -9.92517 -9.92139 -9.92000 -9.91873 -9.91565 -9.90439 -9.90163 -9.88669 -9.87181 -1.05756 -0.97054 -0.96867 -0.80675 -0.74349 -0.72658 -0.70592 -0.69006 -0.63697 -0.61676 -0.59623 -0.57870 -0.56641 -0.52037 -0.48678 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6.389654 8.274509 9.131555 2.552496 6.888496 2.560094 0.000000 4.178419 3.749647 5.104925 6.326668 1.426636 2.776546 2.395038 4.956529 2.472069 6.798731 7.481887 0.000000 5.047372 5.669496 2.876295 3.850996 1.463595 3.778187 4.272105 2.492545 2.541268 4.440044 5.022486 2.479939 0.000000 3.647914 2.520295 6.513601 7.599972 2.493189 2.456601 1.397130 6.296206 2.893735 8.004844 8.815482 1.417347 3.803682 0.000000 5.520131 6.603953 2.415693 2.573259 2.549494 4.462682 5.264079 1.487159 3.081847 3.219211 3.884500 3.790014 1.371882 5.030118 0.000000 1.485915 1.491076 8.933759 9.095890 4.676121 2.316055 2.313492 8.243365 3.677286 9.283889 10.520885 4.650631 6.082582 3.684850 6.758467 0.000000 7.299450 8.856662 3.253635 1.110317 5.106605 6.572400 7.621335 2.155695 5.225534 2.169426 2.180965 6.412039 4.018776 7.588060 2.673797 8.706265 0.000000 2.816457 4.486529 5.226221 4.922630 2.214952 2.163370 3.447744 4.277902 1.092487 5.185765 6.375105 3.473996 2.811433 3.986049 2.830862 4.207373 4.515900 0.000000 8.576659 10.199888 4.318965 2.197894 6.541604 7.932603 8.997624 3.480650 6.628946 1.105059 2.809864 7.811674 5.456548 8.978794 4.174761 9.992182 2.502636 5.886398 0.000000 7.027143 8.543262 3.738766 2.224161 4.991964 6.329291 7.350393 2.750101 5.060264 1.105352 3.532220 6.246462 4.060475 7.349485 2.919150 8.392694 2.535495 4.403187 1.790253 0.000000 8.538046 9.801627 3.243067 2.199408 5.926731 7.667897 8.516434 2.790656 6.349890 1.105164 2.803851 7.004030 4.713109 8.257795 3.683786 9.841170 3.092799 5.864077 1.790904 1.789161 0.000000 9.709404 10.818328 2.627874 2.183505 6.652007 8.704539 9.448762 2.777576 7.320996 2.848654 1.103579 7.616718 5.216985 8.997562 4.242721 10.993222 3.097748 6.922555 3.226718 3.853841 2.645467 0.000000 9.305863 10.512137 2.981554 2.197688 6.468948 8.373733 9.181262 2.841310 7.012897 3.527968 1.104533 7.500308 5.123629 8.827304 4.095609 10.608596 2.518427 6.553409 3.806936 4.391478 3.836877 1.778481 0.000000 9.806481 11.251273 3.918732 2.188692 7.270595 9.004332 9.954705 3.511530 7.627318 2.775323 1.105366 8.434437 5.958145 9.734913 4.728048 11.195667 2.549479 6.998751 2.570463 3.805511 3.099033 1.796785 1.793507 0.000000 5.273124 4.669926 4.807226 6.417016 2.174947 3.871882 3.390800 4.937013 3.457292 6.950397 7.416049 1.095465 2.662276 2.170636 4.033062 5.688072 6.654524 4.374745 8.013285 6.528321 7.013793 7.413345 7.398396 8.433588 0.000000 5.949050 6.239165 2.487515 4.153151 2.188901 4.603322 4.830206 2.631498 3.500311 4.813105 5.077760 2.642815 1.100621 4.059786 2.095306 6.849133 4.535319 3.894267 5.880720 4.610901 4.872389 5.070036 5.119682 6.106068 2.351043 0.000000 4.499826 2.836289 7.230522 8.522480 3.487325 3.452000 2.176995 7.153366 3.986065 8.941370 9.674688 2.199475 4.679144 1.092361 5.972912 4.229469 8.569009 5.078320 9.944747 8.315885 9.119258 9.785865 9.655887 10.632383 2.524644 4.743233 0.000000 5.039061 6.488849 3.361670 2.700683 2.860419 4.209002 5.254300 2.212932 2.845618 3.154896 4.161755 4.257598 2.161669 5.311595 1.097866 6.399921 2.421850 2.224795 3.930895 2.646901 3.877831 4.718627 4.430728 4.810393 4.729866 3.095645 6.340233 0.000000 2.121759 2.121771 9.556022 9.665186 5.353414 3.041718 3.037197 8.849164 4.339355 9.966031 11.048261 5.327363 6.735092 4.344258 7.374134 1.103253 9.185350 4.794121 10.637533 9.116226 10.589342 11.586011 11.050136 11.707364 6.344127 7.504535 4.813104 6.979436 0.000000 2.121484 2.121594 9.573120 9.662696 5.362235 3.047143 3.042584 8.859759 4.346518 9.687443 11.134243 5.336440 6.744550 4.351612 7.380881 1.103069 9.305096 4.801227 10.365489 8.727695 10.211128 11.579602 11.310899 11.771725 6.353893 7.517071 4.819871 6.982292 1.841015 0.000000 1.4881764 0.1862971 0.1700226 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= 183 183 183 183 183 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 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= 39718 LenC2= 6638 LenP2D= 21867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.96D-04 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= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.170185881918 -728.198423938162 -0.028238056243 -728.389623399756 -0.191199461595 -728.433575861566 -0.043952461810 -728.463782252705 -0.030206391139 -728.466155685144 -0.002373432440 -728.466507130075 -0.000351444931 -728.466539801337 -0.000032671262 -728.466546770471 -0.000006969134 -728.466579852929 -0.000033082458 -728.466579891545 -0.000000038617 -728.466580074356 -0.000000182810 -728.466580153334 -0.000000078978 -728.466580167886 -0.000000014552 -728.466580168234 -0.000000000348 -728.466580168270 -0.000000000036 -728.466580168264 0.000000000006 -728.466580168 17 7.257536958182e+02 -3.710967924198e+03 1.251041643690e+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. 1.08701843e+00 9.06421139e-01 3.96928757e-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 8 8 8 6 6 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 -0.001677329 0.015231917 -0.003742610 0.014326476 -0.006878074 0.003001816 -0.027278038 -0.065469767 -0.034740018 -0.002045009 -0.003574141 0.010658435 -0.016131586 0.002734459 -0.004475771 0.006325324 -0.014427918 0.004857444 -0.011637580 0.012699823 -0.003640177 0.026610574 0.058864419 0.034344105 -0.003313328 0.001356631 0.002090240 -0.000554852 0.007455824 -0.004397427 -0.005336524 -0.003086877 -0.001197033 0.005826076 -0.013241061 -0.000271759 0.024437842 -0.015732159 -0.004856986 -0.002273804 -0.009085617 0.002154665 -0.021522680 0.012798624 -0.000571742 0.005823367 0.004804379 -0.000558804 0.000195121 -0.001449756 -0.006112151 -0.002034795 0.002848536 -0.001651705 -0.003193710 0.004123795 0.002989358 0.006038799 0.002911782 -0.001788506 -0.001447050 -0.003574901 -0.003593477 0.000376090 -0.000931829 -0.002941765 0.000765677 -0.003699889 0.004505344 -0.003860238 0.005973285 0.002250264 -0.002561782 -0.001793992 -0.000205842 -0.004898795 0.000707258 0.003842108 0.002849760 -0.002604597 0.001023988 0.003787262 0.004133027 0.003288907 0.006287899 0.004267873 -0.001078317 0.006116833 0.004638948 0.000817416 0.065469767 0.013156793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.481049831659 -728.481074391125 -0.000024559466 -728.481072111419 0.000002279705 -728.481074671491 -0.000002560072 -728.481074720168 -0.000000048677 -728.481074727381 -0.000000007213 -728.481074728635 -0.000000001254 -728.481074728662 -0.000000000028 -728.481074728679 -0.000000000016 -728.481074729 9 7.249623178988e+02 -3.683559767511e+03 1.237814657245e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.829069 -18.825408 -18.738793 -10.032166 -9.988739 -9.986611 -9.973376 -9.935224 -9.930372 -9.928811 -9.925623 -9.923392 -9.907857 -9.907437 -9.889313 -9.874632 -1.045381 -0.962365 -0.931299 -0.806073 -0.740741 -0.721034 -0.706064 -0.687450 -0.639601 -0.612038 -0.598223 -0.581159 -0.564888 -0.520046 -0.488007 -0.480393 -0.476016 -0.460338 -0.453999 -0.426349 -0.416737 -0.413824 -0.390451 -0.377739 -0.375822 -0.373227 -0.359834 -0.354591 -0.335482 -0.333025 -0.332514 -0.328838 -0.322641 -0.320885 -0.306987 -0.306081 -0.292589 -0.285382 -0.253907 -0.226161 -0.194785 -0.189795 -0.103904 -0.051413 -0.028646 0.011480 0.028902 0.036974 0.057013 0.082953 0.090585 0.098614 0.102290 0.112072 0.116002 0.120735 0.128610 0.143159 0.151106 0.158989 0.165986 0.168730 0.177905 0.178995 0.189793 0.190794 0.197098 0.214214 0.219454 0.220463 0.221485 0.232042 0.234054 0.251116 0.261223 0.265387 0.269158 0.272298 0.278400 0.292865 0.299934 0.307049 0.308722 0.317811 0.326514 0.336248 0.341876 0.348598 0.349804 0.361877 0.367402 0.371121 0.383466 0.390820 0.391609 0.400828 0.409622 0.419097 0.424747 0.430338 0.446689 0.464682 0.477676 0.488822 0.491633 0.496838 0.511645 0.525753 0.543713 0.572515 0.581240 0.606183 0.625618 0.635449 0.641541 0.669470 0.733263 0.736796 0.763353 0.772159 0.778469 0.797504 0.806742 0.817028 0.848367 0.869522 0.878612 0.913605 0.934613 0.936169 0.943421 0.967138 0.973847 1.005216 1.017587 1.029620 1.052112 1.062668 1.067166 1.100884 1.111435 1.122669 1.142304 1.143788 1.167599 1.178607 1.199709 1.244164 1.295307 1.330501 1.338546 1.415309 1.462421 1.686422 1.730644 1.737621 22.268198 22.434865 22.455142 22.499991 22.542591 22.563173 22.589807 22.633622 22.651880 22.673477 22.701152 22.743913 22.775279 41.513492 41.525645 41.557262 29.116274 29.116341 29.117352 15.959614 15.953851 15.953473 15.956227 15.955217 15.954695 15.953724 15.955122 15.953875 15.953411 15.957941 15.957290 15.956980 2.310420 2.817080 2.610237 1.562127 1.647842 1.463525 1.690084 1.675373 1.728594 1.370994 1.717793 1.596136 1.667204 1.553953 1.492961 1.514266 1.194536 1.476312 1.527962 1.208548 1.366470 1.465223 1.185681 1.521860 1.236556 1.446843 1.410236 1.600634 1.066908 1.993646 2.449340 1.673146 1.368569 1.451953 1.337322 1.460930 1.359075 1.303880 1.483689 1.580969 1.823506 2.297389 1.668355 1.553374 1.833506 2.155752 1.733699 2.420258 2.021007 1.158315 1.228079 1.816034 1.163578 1.487825 1.250767 1.191065 1.223016 1.451073 1.271623 1.228347 1.665353 1.169525 1.518182 1.227270 1.849577 1.318905 1.277233 1.433145 1.025784 1.272099 1.173986 1.736061 1.869653 1.557887 1.435664 1.397292 1.770314 1.480264 1.364694 1.400788 1.415072 1.377461 1.444249 1.326295 1.789094 1.599136 1.398768 1.513322 1.951979 1.832785 1.995713 1.737198 1.755684 1.724201 1.784154 2.084902 2.285098 1.901795 1.823233 2.404087 2.193387 1.836204 1.716614 2.289657 1.701978 2.742764 2.096467 1.657137 2.596762 2.449590 2.608498 3.151392 2.010585 2.376984 2.281344 2.557818 2.226680 2.679139 2.339385 2.473882 2.607657 2.734726 2.507848 2.790615 2.559439 2.602046 2.685649 2.953020 2.987405 2.882312 2.781815 2.899366 3.036040 2.861016 2.959376 3.032717 2.845225 2.563618 2.649043 2.626338 2.802721 2.774515 2.789469 2.599338 2.837519 2.681162 2.718993 2.808373 2.736203 2.782479 2.795845 2.854966 2.891554 5.140256 5.453049 5.393612 57.408569 57.399919 57.403182 57.408292 57.405996 57.406296 57.400924 57.395744 57.392465 57.378459 57.402204 57.394055 57.385626 105.844570 105.839143 105.844571 7.249623178988D+02 PT1610.100S Sat Nov 4 18:30:44 2017 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 O O O C C 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 -0.250192 -0.242633 -0.186401 -0.170753 0.466216 0.187254 0.168523 0.170113 -0.501482 -0.709432 -0.720289 -0.400180 -0.282883 -0.338952 -0.321439 -0.219331 0.211876 0.274993 0.226057 0.225755 0.233054 0.240334 0.222634 0.211347 0.249911 0.268903 0.258817 0.244313 0.241688 0.242182 0.00000 -9.98661 -9.97338 -9.93522 -9.93037 -9.92881 -9.92562 -9.92339 -9.90786 -9.90744 -9.88931 -9.87463 -1.04538 -0.96236 -0.93130 -0.80607 -0.74074 -0.72103 -0.70606 -0.68745 -0.63960 -0.61204 -0.59822 -0.58116 -0.56489 -0.52005 -0.48801 -0.48039 -0.47602 -0.46034 -0.45400 -0.42635 -0.41674 -0.41382 -0.39045 -0.37774 -0.37582 -0.37323 -0.35983 -0.35459 -0.33548 -0.33303 -0.33251 -0.32884 -0.32264 -0.32088 -0.30699 -0.30608 -0.29259 -0.28538 -0.25391 -0.22616 -0.19479 -0.18979 -0.10390 -0.05141 -0.02865 0.01148 0.02890 0.03697 0.05701 0.08295 0.09058 0.09861 0.10229 0.11207 0.11600 0.12073 0.12861 0.14316 0.15111 0.15899 0.16599 0.16873 0.17791 0.17899 0.18979 0.19079 0.19710 0.21421 0.21945 0.22046 0.22148 0.23204 0.23405 0.25112 0.26122 0.26539 0.26916 0.27230 0.27840 0.29287 0.29993 0.30705 0.30872 0.31781 0.32651 0.33625 0.34188 0.34860 0.34980 0.36188 0.36740 0.37112 0.38347 0.39082 0.39161 0.40083 0.40962 0.41910 0.42475 0.43034 0.44669 0.46468 0.47768 0.48882 0.49163 0.49684 0.51165 0.52575 0.54371 0.57251 0.58124 0.60618 0.62562 0.63545 0.64154 0.66947 0.73326 0.73680 0.76335 0.77216 0.77847 0.79750 0.80674 0.81703 0.84837 0.86952 0.87861 0.91361 0.93461 0.93617 0.94342 0.96714 0.97385 1.00522 1.01759 1.02962 1.05211 1.06267 1.06717 1.10088 1.11143 1.12267 1.14230 1.14379 1.16760 1.17861 1.19971 1.24416 1.29531 1.33050 1.33855 1.41531 1.46242 1.68642 1.73064 1.73762 22.26820 22.43487 22.45514 22.49999 22.54259 22.56317 22.58981 22.63362 22.65188 22.67348 22.70115 22.74391 22.77528 41.51349 41.52564 41.55726 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82907 -18.82541 -18.73879 -10.03217 -9.98874 -9.98661 -9.97338 -9.93522 -9.93037 -9.92881 -9.92562 -9.92339 -9.90786 -9.90744 -9.88931 -9.87463 -1.04538 -0.96236 -0.93130 -0.80607 -0.74074 -0.72103 -0.70606 -0.68745 -0.63960 -0.61204 -0.59822 -0.58116 -0.56489 -0.52005 -0.48801 -0.48039 -0.47602 -0.46034 -0.45400 -0.42635 -0.41674 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 0.85925 0.95405 0.90857 0.95537 1.12257 1.32882 0.17065 0.36307 0.47032 1.13242 0.85924 0.95519 0.90835 1.07491 1.01317 1.31670 0.30790 0.22207 0.46353 1.13254 0.85916 0.97553 0.86575 1.31566 1.07763 0.97160 0.43988 0.23640 0.36088 1.17433 0.81409 0.72468 0.58817 0.87633 0.87725 0.86774 0.05961 0.10773 0.08402 1.17436 0.81397 0.75531 0.42099 0.91288 0.90166 0.78996 -0.13285 -0.39207 0.20381 1.17438 0.81387 0.77147 0.32261 0.93643 0.77791 0.84902 -0.06319 0.01443 0.20607 1.17440 0.81392 0.77494 0.32386 0.74792 0.96575 0.84374 0.01060 -0.02310 0.19999 1.17466 0.81379 0.78919 0.36848 0.92468 0.86218 0.66449 0.04046 0.00255 0.17832 1.17429 0.81402 0.74348 0.57435 0.90405 0.93635 0.80037 0.13551 0.17369 0.23788 1.17427 0.81434 0.72624 0.69203 0.92237 0.90908 0.86537 0.23180 0.21625 0.14143 1.17424 0.81433 0.72461 0.69697 0.86512 0.92101 0.92115 0.15774 0.19188 0.23355 1.17439 0.81405 0.75224 0.56416 0.91150 0.93124 0.76150 0.10978 0.13632 0.24558 1.17444 0.81388 0.76031 0.56506 0.91731 0.96334 0.70841 0.00213 0.17926 0.21347 1.17432 0.81413 0.74592 0.54961 0.92653 0.91380 0.79693 0.07102 0.10490 0.24263 1.17437 0.81395 0.75014 0.54409 0.90650 0.92733 0.78354 0.03208 0.11601 0.27149 1.17463 0.81398 0.77828 0.62184 0.76713 0.70349 1.02043 0.05600 0.05750 0.20996 0.51457 0.27801 0.51158 0.23442 0.51033 0.26946 0.51211 0.26255 0.50900 0.26115 0.50730 0.25582 0.51038 0.26841 0.51097 0.28526 0.51409 0.24096 0.50918 0.21784 0.51033 0.23314 0.51629 0.26429 0.51390 0.24345 0.51392 0.24320 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 O O O C C 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 -0.265094 -0.253481 -0.235030 -0.173957 0.551990 0.196988 0.167985 0.181200 -0.493981 -0.693186 -0.700610 -0.400765 -0.297624 -0.339787 -0.319511 -0.203228 0.207414 0.254009 0.220212 0.225347 0.229845 0.236878 0.221208 0.203776 0.244945 0.272984 0.256531 0.219416 0.242655 0.242871 0.00000 1.36042987e+00 1.05893519e+00 1.12040810e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4579 2.6915 0.0285 4.3820 -89.2360 -92.1664 -96.0769 -6.9525 0.2833 1.3173 3.2571 0.3267 -3.5838 -6.9525 0.2833 1.3173 125.2416 -24.8122 -10.3799 41.8959 83.6069 0.0226 12.8212 -1.0094 -8.7614 -0.4591 -6726.6799 -858.4468 -229.1050 106.5300 117.2317 -64.5080 1.7871 67.8570 -8.6130 -1271.9182 -1180.7018 -189.5112 9.5425 8.6833 23.8265 0 -728.4810747 6.297E-9 3.605E-5 2.4215934,0.2428804,-2.6644738,-5.1690203,0.2106519,0.9794073 C01 [X(C13H14O3)] 1.3604299 1.0589352 0.0112041 @ 0.000032915 0.000074149 0.000001770 0.000119167 -0.000047898 -0.000011344 0.000046394 0.000044196 0.000011345 -0.000086945 0.000057017 -0.000021688 0.000004959 -0.000043646 -0.000001754 0.000010931 -0.000099219 -0.000007490 -0.000131863 0.000019855 0.000023679 -0.000003163 -0.000140686 0.000017963 0.000024883 0.000037167 0.000020186 0.000004386 0.000012104 0.000013305 0.000003737 -0.000006364 0.000005092 -0.000043042 0.000021123 0.000006163 0.000029084 -0.000006645 -0.000017144 0.000033845 0.000021705 -0.000002295 -0.000033862 0.000055708 -0.000033304 -0.000097349 -0.000005194 -0.000002011 0.000028232 -0.000013659 0.000006027 0.000000798 -0.000010755 -0.000011099 0.000004786 0.000000948 -0.000009031 -0.000006248 0.000005639 -0.000006896 0.000002047 -0.000003131 -0.000002531 0.000004016 0.000011517 0.000002271 0.000009215 0.000007065 -0.000015377 0.000001690 0.000010588 -0.000001416 0.000020440 -0.000005242 -0.000002166 -0.000011174 0.000007355 0.000027343 -0.000007295 -0.000011243 0.000003883 -0.000001762 -0.000011478 0.000006456 0.000019849 0.000005997 0.000000440 0.000021327 0.000013028 -0.000000377 204.13729999999993 AuxInfo=1/0/N:10,11,13,12,15,14,9,16,4,5,8,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s4;s5s6;s4;s4;s5;s5;s7s12;s8s13;s1s2;s4;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000200791 EM64L-G09RevD.01 4-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:10,11,13,12,15,14,9,16,4,5,8,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s4;s5s6;s4;s4;s5;s5;s7s12;s8s13;s1s2;s4;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29233.inp" -scrdir="/scratch/" chk=000200791-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 000200791 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 16 16 12 12 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 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000154 0.000038 0.066495 0.017450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.207979e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.3016990476 188 440 188 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 204.13729999999993 AuxInfo=1/0/N:10,11,13,12,15,14,9,16,4,5,8,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s4;s5s6;s4;s4;s5;s5;s7s12;s8s13;s1s2;s4;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402432 0.000000 7.810021 8.538802 0.000000 7.738532 9.103197 2.455696 0.000000 3.772957 4.205901 4.336315 5.122534 0.000000 1.416699 2.324386 6.618963 6.871814 2.414438 0.000000 2.323451 1.410448 7.135142 7.799794 2.810171 1.416242 0.000000 7.003939 8.042887 1.271224 1.539803 3.892723 5.942338 6.677682 0.000000 2.515292 3.643526 5.303064 5.487676 1.436367 1.388926 2.458153 4.566101 0.000000 7.913781 9.370734 3.352489 1.558812 5.580307 7.143259 8.120023 2.513659 5.812075 0.000000 9.183478 10.464377 2.840849 1.540630 6.389655 8.274509 9.131556 2.552496 6.888495 2.560094 0.000000 4.178419 3.749647 5.104926 6.326668 1.426636 2.776546 2.395038 4.956529 2.472068 6.798731 7.481887 0.000000 5.047372 5.669496 2.876296 3.850996 1.463595 3.778187 4.272105 2.492545 2.541267 4.440044 5.022487 2.479939 0.000000 3.647914 2.520295 6.513601 7.599972 2.493188 2.456602 1.397130 6.296205 2.893735 8.004843 8.815482 1.417347 3.803682 0.000000 5.520132 6.603953 2.415693 2.573259 2.549494 4.462682 5.264080 1.487159 3.081847 3.219210 3.884499 3.790015 1.371883 5.030118 0.000000 1.485915 1.491076 8.933759 9.095890 4.676121 2.316055 2.313493 8.243365 3.677286 9.283889 10.520886 4.650631 6.082582 3.684851 6.758468 0.000000 7.299450 8.856662 3.253635 1.110318 5.106606 6.572400 7.621335 2.155696 5.225534 2.169426 2.180965 6.412040 4.018777 7.588060 2.673797 8.706265 0.000000 2.816457 4.486529 5.226221 4.922629 2.214952 2.163370 3.447744 4.277902 1.092487 5.185765 6.375105 3.473996 2.811433 3.986049 2.830862 4.207374 4.515900 0.000000 8.576658 10.199888 4.318965 2.197894 6.541603 7.932602 8.997624 3.480649 6.628945 1.105059 2.809864 7.811674 5.456548 8.978794 4.174761 9.992182 2.502636 5.886397 0.000000 7.027143 8.543262 3.738767 2.224161 4.991965 6.329291 7.350393 2.750101 5.060264 1.105353 3.532221 6.246462 4.060476 7.349485 2.919150 8.392694 2.535496 4.403187 1.790253 0.000000 8.538046 9.801627 3.243068 2.199408 5.926731 7.667896 8.516434 2.790655 6.349889 1.105164 2.803851 7.004030 4.713110 8.257795 3.683786 9.841170 3.092800 5.864076 1.790904 1.789161 0.000000 9.709404 10.818328 2.627874 2.183505 6.652007 8.704539 9.448762 2.777576 7.320995 2.848654 1.103578 7.616718 5.216985 8.997562 4.242721 10.993223 3.097748 6.922555 3.226717 3.853841 2.645468 0.000000 9.305863 10.512137 2.981555 2.197688 6.468949 8.373733 9.181262 2.841310 7.012896 3.527968 1.104533 7.500309 5.123630 8.827303 4.095609 10.608596 2.518427 6.553408 3.806937 4.391479 3.836877 1.778481 0.000000 9.806481 11.251273 3.918732 2.188692 7.270595 9.004332 9.954706 3.511530 7.627318 2.775323 1.105366 8.434438 5.958145 9.734913 4.728048 11.195668 2.549479 6.998751 2.570463 3.805512 3.099034 1.796785 1.793507 0.000000 5.273124 4.669926 4.807226 6.417015 2.174946 3.871882 3.390799 4.937012 3.457292 6.950396 7.416049 1.095465 2.662275 2.170636 4.033062 5.688072 6.654524 4.374744 8.013284 6.528321 7.013793 7.413344 7.398396 8.433587 0.000000 5.949051 6.239165 2.487515 4.153151 2.188901 4.603322 4.830207 2.631498 3.500311 4.813105 5.077760 2.642816 1.100621 4.059786 2.095306 6.849133 4.535319 3.894268 5.880719 4.610901 4.872389 5.070036 5.119682 6.106068 2.351042 0.000000 4.499826 2.836288 7.230522 8.522480 3.487325 3.452000 2.176995 7.153367 3.986065 8.941369 9.674689 2.199475 4.679144 1.092361 5.972913 4.229469 8.569010 5.078320 9.944747 8.315885 9.119258 9.785865 9.655887 10.632383 2.524645 4.743234 0.000000 5.039062 6.488849 3.361670 2.700683 2.860420 4.209002 5.254301 2.212933 2.845618 3.154896 4.161756 4.257599 2.161669 5.311595 1.097866 6.399922 2.421850 2.224795 3.930895 2.646901 3.877831 4.718626 4.430729 4.810393 4.729865 3.095645 6.340234 0.000000 2.121759 2.121771 9.556023 9.665187 5.353414 3.041718 3.037197 8.849164 4.339355 9.966031 11.048262 5.327363 6.735093 4.344258 7.374135 1.103253 9.185351 4.794122 10.637533 9.116226 10.589342 11.586011 11.050137 11.707365 6.344127 7.504536 4.813104 6.979436 0.000000 2.121485 2.121595 9.573121 9.662696 5.362236 3.047143 3.042585 8.859760 4.346519 9.687443 11.134243 5.336440 6.744550 4.351613 7.380881 1.103070 9.305096 4.801227 10.365489 8.727695 10.211128 11.579602 11.310900 11.771725 6.353894 7.517072 4.819871 6.982292 1.841015 0.000000 C13H14O3 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 0 204.13729999999993 AuxInfo=1/0/N:10,11,13,12,15,14,9,16,4,5,8,7,6,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.1/rA:30OOO1CC3C3C3C3C3CCC3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s4;s5s6;s4;s4;s5;s5;s7s12;s8s13;s1s2;s4;s9;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4881764 0.1862971 0.1700226 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= 39718 LenC2= 6638 LenP2D= 21867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.96D-04 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= 181 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -728.195462758936 -727.778977650593 0.416485108343 -728.030134375163 -0.251156724570 -728.305499911067 -0.275365535904 -728.453101267167 -0.147601356100 -728.475815097910 -0.022713830743 -728.479839777554 -0.004024679644 -728.480673379094 -0.000833601540 -728.480865459199 -0.000192080105 -728.480882309891 -0.000016850692 -728.481079260440 -0.000196950549 -728.481076280386 0.000002980054 -728.481080005740 -0.000003725354 -728.481080031639 -0.000000025899 -728.481080079195 -0.000000047556 -728.481080088250 -0.000000009055 -728.481080088663 -0.000000000413 -728.481080088684 -0.000000000021 -728.481080088680 0.000000000004 -728.481080089 19 7.249622859709e+02 -3.683559708295e+03 1.237814643188e+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=161208755. 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= 8.11D-15 1.08D-09 XBig12= 1.15D+03 3.02D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 3.69D+02 4.26D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 1.70D+00 1.37D-01. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 1.15D-03 3.06D-03. 59 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 1.70D-07 3.42D-05. 10 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 1.10D-11 3.00D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.38D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 431 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.738 -2.410 146.220 3.156 4.456 82.362 591.350 -4.026 307.261 10.525 19.730 125.742 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1443.500S Sat Nov 4 18:36:57 2017 -18.82907 -18.82541 -18.73879 -10.03217 -9.98874 -9.98661 -9.97338 -9.93522 -9.93037 -9.92881 -9.92562 -9.92339 -9.90786 -9.90744 -9.88932 -9.87463 -1.04538 -0.96236 -0.93130 -0.80607 -0.74074 -0.72104 -0.70606 -0.68745 -0.63960 -0.61204 -0.59822 -0.58116 -0.56489 -0.52005 -0.48801 -0.48039 -0.47602 -0.46034 -0.45400 -0.42635 -0.41674 -0.41382 -0.39045 -0.37774 -0.37582 -0.37323 -0.35983 -0.35459 -0.33548 -0.33303 -0.33251 -0.32884 -0.32264 -0.32088 -0.30699 -0.30608 -0.29259 -0.28538 -0.25391 -0.22616 -0.19478 -0.18980 -0.10390 -0.05141 -0.02865 0.01148 0.02890 0.03697 0.05701 0.08295 0.09058 0.09861 0.10229 0.11207 0.11600 0.12073 0.12861 0.14316 0.15110 0.15899 0.16599 0.16873 0.17791 0.17899 0.18979 0.19079 0.19710 0.21421 0.21945 0.22046 0.22148 0.23204 0.23405 0.25112 0.26122 0.26537 0.26916 0.27230 0.27840 0.29286 0.29993 0.30705 0.30872 0.31781 0.32651 0.33625 0.34188 0.34860 0.34981 0.36188 0.36740 0.37112 0.38346 0.39082 0.39161 0.40083 0.40962 0.41910 0.42475 0.43034 0.44669 0.46468 0.47768 0.48882 0.49164 0.49684 0.51165 0.52576 0.54371 0.57252 0.58125 0.60618 0.62561 0.63544 0.64155 0.66947 0.73326 0.73679 0.76336 0.77215 0.77847 0.79750 0.80673 0.81703 0.84837 0.86952 0.87862 0.91360 0.93461 0.93616 0.94342 0.96714 0.97385 1.00521 1.01758 1.02962 1.05211 1.06267 1.06716 1.10088 1.11143 1.12267 1.14230 1.14379 1.16760 1.17861 1.19971 1.24416 1.29529 1.33050 1.33854 1.41531 1.46241 1.68643 1.73065 1.73762 22.26820 22.43487 22.45514 22.49999 22.54259 22.56317 22.58981 22.63362 22.65188 22.67348 22.70115 22.74391 22.77528 41.51349 41.52565 41.55726 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 O O O C C 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 -0.265099 -0.253485 -0.235041 -0.173996 0.552020 0.196995 0.167983 0.181223 -0.494018 -0.693186 -0.700625 -0.400773 -0.297627 -0.339782 -0.319535 -0.203234 0.207420 0.254018 0.220216 0.225360 0.229852 0.236879 0.221214 0.203782 0.244949 0.272990 0.256534 0.219436 0.242657 0.242873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.265099 -0.253485 -0.235041 0.033425 0.552020 0.196995 0.167983 0.181223 -0.240001 -0.017757 -0.038750 -0.155824 -0.024637 -0.083248 -0.100099 0.282296 0.00000 1.36960111e+00 -1.04700315e+00 -9.88101188e-03 3.02738356e+02 -2.41042427e+00 1.46220271e+02 3.15557388e+00 4.45596441e+00 8.23616184e+01 -6.3424 -0.0004 0.0005 0.0006 4.3605 9.6028 16.5518 32.1736 36.3261 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 14.5872 31.9540 36.2578 62.1307 67.0884 119.3963 176.3559 180.5185 202.8666 211.0591 224.9918 230.7383 277.6767 299.8761 356.1630 361.0899 415.6213 425.6844 497.8883 511.7257 593.7210 597.2667 636.6679 680.4269 698.1786 729.4555 749.2970 782.7888 816.9795 836.8708 846.4560 871.7484 883.0471 905.3628 922.9153 937.1021 940.5111 960.9205 978.3966 1011.1564 1056.2820 1065.7736 1073.7232 1084.3058 1120.0160 1123.9351 1132.6000 1182.1811 1194.0693 1239.7881 1265.8429 1273.3791 1307.2718 1311.6767 1344.6898 1365.3903 1375.9822 1391.6033 1395.3922 1457.1204 1461.9455 1466.7194 1476.3335 1479.3526 1487.1400 1487.8480 1552.3878 1600.9963 1623.0528 1641.6353 2971.0033 2978.1133 2988.7422 3019.1471 3075.8190 3081.7816 3083.7039 3093.8882 3096.1416 3099.1342 3113.7789 3147.0147 3178.3349 3185.5362 2.3354 3.2013 4.0023 4.5579 8.2658 3.2156 3.4592 1.0657 5.0392 4.1546 1.5265 2.8506 3.2608 3.4189 3.5591 3.7116 3.6793 2.8637 4.3974 6.6087 5.3312 4.1936 3.6616 9.6778 4.0056 3.7735 5.8473 6.1916 1.3882 6.0936 5.2242 1.4745 1.8321 2.8849 1.1754 3.3775 1.3466 1.3948 4.6248 1.2010 3.4996 1.4546 3.1399 1.6087 1.0368 2.2683 1.4915 1.7956 1.6397 1.7644 1.7921 1.3913 1.9861 1.3784 2.0065 1.2910 1.2278 2.6568 1.3817 4.2187 1.0523 1.0503 1.0505 2.2835 1.0691 1.3481 7.9746 7.7204 8.1123 5.7357 1.0813 1.0345 1.0369 1.0534 1.1002 1.1009 1.0999 1.0900 1.0993 1.1191 1.0897 1.0901 1.0926 1.0959 0.0003 0.0019 0.0031 0.0104 0.0219 0.0270 0.0634 0.0205 0.1222 0.1090 0.0455 0.0894 0.1481 0.1811 0.2660 0.2851 0.3745 0.3057 0.6423 1.0196 1.1072 0.8814 0.8745 2.6399 1.1504 1.1830 1.9342 2.2353 0.5459 2.5144 2.2054 0.6602 0.8417 1.3933 0.5899 1.7475 0.7018 0.7588 2.6084 0.7235 2.3005 0.9735 2.1328 1.1143 0.7663 1.6882 1.1272 1.4785 1.3774 1.5978 1.6919 1.3292 1.9997 1.3973 2.1376 1.4180 1.3696 3.0314 1.5851 5.2774 1.3251 1.3312 1.3490 2.9444 1.3930 1.7583 11.3230 11.6592 12.5910 9.1074 5.6233 5.4060 5.4570 5.6575 6.1326 6.1601 6.1627 6.1473 6.2086 6.3327 6.2252 6.3610 6.5031 6.5523 14.7764 0.6100 0.6439 0.5623 3.3167 0.2315 0.4513 0.1175 0.1513 0.2862 0.9069 0.3263 6.7146 10.1484 2.6420 3.4753 2.5637 5.0455 1.1032 28.0223 0.8575 5.7159 0.8650 0.2364 0.9962 3.1193 4.0057 5.0361 48.5492 34.3801 4.9171 24.2776 1.2790 23.9409 5.2980 5.1693 3.5672 8.2995 154.5335 41.8824 133.9733 4.1482 128.1496 18.4010 0.0033 14.6875 52.4745 14.2226 16.3899 294.3134 101.2425 3.0727 12.7982 11.1065 15.5247 0.1971 17.2473 40.7657 101.2875 171.2003 8.4546 3.7224 9.5683 119.4060 36.1238 56.1847 345.5785 20.9737 13.2601 177.7988 34.0984 27.8223 37.1007 132.3439 43.9594 15.2491 53.1891 0.5111 31.3491 28.7277 17.2974 5.5122 2.8894 4.9126 8 8 8 6 6 6 6 6 6 6 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