Gaussian 09 GINC-KIMIK2028 CBGUSER 000271928 EM64L-G09RevD.01 15-Mar-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 327.2236031999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,22,23,10,15,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(4,5)(6,7)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s12s14;s11;s11;s12;s14;s18s19;s9;s16s21;s17s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5161.inp" -scrdir="/scratch/" chk=000271928.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 000271928 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 32 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 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 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 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 R32 R33 R34 R35 1 1 1 1 3 6 7 8 8 8 9 10 10 10 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 2 4 5 14 13 9 9 12 13 26 21 11 13 24 25 16 17 15 18 15 19 27 22 28 23 29 20 30 20 31 32 22 23 33 34 1.58 1.4319 1.4296 1.728 1.2129 1.2197 1.2194 1.4316 1.4091 1.0242 1.48 1.4993 1.5217 1.1119 1.1205 1.4042 1.4057 1.409 1.4106 1.3958 1.3951 1.0955 1.3946 1.0902 1.393 1.0927 1.3932 1.0992 1.4011 1.0953 1.0921 1.4031 1.4044 1.0968 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 2 2 2 4 4 5 12 12 13 6 6 7 11 11 11 13 13 24 10 10 16 8 8 15 3 3 8 1 1 15 12 12 14 11 11 22 11 11 23 12 12 20 14 14 20 18 18 19 9 9 22 16 16 21 17 17 21 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 14 5 14 14 13 26 26 7 21 21 13 24 25 24 25 25 16 17 17 15 18 18 8 10 10 15 19 19 14 27 27 22 28 28 23 29 29 20 30 30 20 31 31 19 32 32 22 23 23 21 33 33 21 34 34 103.5272 103.6751 101.6965 123.1754 110.6287 111.249 125.6204 115.7331 118.6081 125.0708 117.4362 117.493 113.0862 112.2982 109.3642 109.956 107.6786 103.9572 120.2077 119.6456 120.1447 117.4652 122.5825 119.9509 123.1081 122.867 114.0143 118.9332 120.0556 121.0093 119.3371 120.6597 120.0006 120.0911 120.4965 119.4085 120.1721 120.0457 119.7819 119.612 120.3083 120.0797 119.418 120.7137 119.8663 120.672 119.5798 119.7482 119.4249 119.4385 121.1363 119.2622 120.9645 119.7733 119.1931 121.0201 119.7867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 5 5 13 13 26 26 12 12 26 26 6 6 7 7 13 13 24 24 25 25 11 11 24 24 25 25 10 10 17 17 10 10 16 16 8 8 18 18 8 8 15 15 1 1 19 19 1 1 15 15 11 11 28 28 11 11 29 29 12 12 30 30 14 14 31 31 9 9 23 23 9 9 22 22 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 14 14 14 14 14 14 12 12 12 12 13 13 13 13 21 21 21 21 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 15 19 15 19 15 19 15 18 15 18 3 10 3 10 22 23 22 23 16 17 16 17 16 17 3 8 3 8 3 8 22 28 22 28 23 29 23 29 14 27 14 27 20 30 20 30 12 27 12 27 20 31 20 31 21 33 21 33 21 34 21 34 19 32 19 32 18 32 18 32 16 33 16 33 17 34 17 34 -92.3075 88.1893 17.1536 -162.3496 157.8435 -21.6597 179.5039 -0.9232 1.7999 -178.6272 -0.011 178.836 177.6331 -3.5199 0.0715 179.8974 -179.9037 -0.0778 -121.4096 59.1107 3.7461 -175.7337 118.6091 -60.8706 -119.327 61.8229 114.2615 -64.5886 1.6144 -177.2357 -179.2367 0.0435 0.2404 179.5206 179.3714 -0.4143 -0.1087 -179.8943 179.4434 0.028 -0.1412 -179.5566 -179.3049 0.5943 0.2577 -179.8431 -179.6239 -0.2046 -0.1256 179.2937 179.766 0.2759 0.2733 -179.2169 -0.2452 179.737 -179.5332 0.449 -0.0147 -179.9326 179.7715 -0.1463 -0.1098 179.816 179.9907 -0.0834 -0.1537 179.9206 179.3408 -0.5849 179.9453 -0.0371 0.1225 -179.8599 -179.8151 0.1038 0.0077 179.9266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 204 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 34 34 34 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= 13530 NPrTT= 69893 LenC2= 10789 LenP2D= 33869. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.62D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00181 0.00633 0.00922 0.01271 0.01416 0.01511 0.01599 0.01646 0.01839 0.01948 0.01969 0.02033 0.02064 0.02076 0.02084 0.02099 0.02102 0.02105 0.02116 0.02122 0.02127 0.02143 0.02150 0.02212 0.03498 0.04545 0.06060 0.09713 0.09833 0.10336 0.13612 0.13914 0.15776 0.15940 0.15973 0.15993 0.15999 0.16000 0.16002 0.16015 0.16079 0.19310 0.20664 0.21457 0.21990 0.22111 0.23079 0.23117 0.23413 0.23882 0.24321 0.24730 0.24906 0.24997 0.25000 0.25004 0.25051 0.25121 0.25890 0.28001 0.28381 0.30131 0.31672 0.32448 0.32984 0.33650 0.34039 0.34106 0.34178 0.34220 0.34487 0.34573 0.34718 0.35154 0.36909 0.40947 0.41174 0.41512 0.41778 0.42221 0.43716 0.44310 0.44911 0.45035 0.45493 0.45837 0.45978 0.46780 0.52409 0.58048 0.78480 0.85098 0.95605 0.98387 1.04981 RFO step: Lambda=-2.15539030D-08. 1 2 3 0.00246938 0.00000638 0.00000000 0.00000132 0.00000001 0.00000001 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 R32 R33 R34 R35 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 A57 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 3.50934 3.03794 3.03362 3.53832 2.38578 2.43828 2.43818 2.68184 2.63594 1.93708 2.81047 2.86722 2.92866 2.09079 2.08620 2.68646 2.68828 2.68455 2.69150 2.64430 2.65126 2.07180 2.66408 2.07129 2.66048 2.07081 2.66576 2.06230 2.67120 2.06631 2.06814 2.66614 2.66869 2.06579 2.06574 1.84826 1.84804 1.70209 2.13993 1.92888 1.93895 2.23546 2.02785 2.01984 2.17075 2.05645 2.05599 2.04224 1.93269 1.93945 1.84812 1.83538 1.85373 2.11020 2.10038 2.07259 2.04569 2.15197 2.08553 2.16596 2.10370 2.01310 2.03963 2.06127 2.18222 2.05340 2.12733 2.10238 2.11351 2.08668 2.08284 2.11280 2.08515 2.08519 2.09603 2.07671 2.11043 2.02652 2.12236 2.13427 2.12265 2.07949 2.08104 2.07659 2.07648 2.13009 2.06802 2.12883 2.08630 2.06935 2.12903 2.08479 -1.61726 1.53620 0.30516 -2.82456 2.74092 -0.38881 -3.12190 0.02094 0.02777 -3.11258 -0.00973 3.10062 3.12382 -0.04901 0.00663 3.14014 -3.13383 -0.00032 -1.70892 1.42701 0.41057 -2.73668 2.46642 -0.68083 -2.86512 0.30651 1.25494 -1.85662 -0.70334 2.46829 3.14082 -0.01971 0.00480 3.12746 -3.14084 0.01074 -0.00479 -3.13639 3.13756 0.00862 -0.00523 -3.13417 -3.13497 0.00131 0.00790 -3.13901 -3.12740 0.00173 0.00141 3.13054 3.12855 -0.00371 -0.00012 -3.13238 -0.00201 3.13158 -3.12471 0.00889 0.00199 -3.13402 3.13359 -0.00242 -0.00672 3.13810 3.14030 0.00192 0.00277 3.14114 3.13496 -0.00986 3.13234 -0.00145 -0.00091 -3.13470 -3.13233 0.00383 0.00092 3.13708 0.00000 -0.00005 -0.00005 0.00004 0.00004 0.00001 0.00002 0.00001 -0.00003 0.00000 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00000 -0.00002 -0.00020 0.00003 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00003 0.00002 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00006 0.00001 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00001 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0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00005 -0.00003 -0.00004 0.00009 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00008 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00006 -0.00003 0.00005 0.00004 -0.00003 0.00004 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00069 -0.00067 -0.00067 -0.00065 -0.00066 -0.00064 -0.00004 -0.00028 0.00013 -0.00011 0.00001 -0.00020 -0.00016 -0.00037 0.00001 0.00000 0.00005 0.00005 -0.00037 -0.00043 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1.93708 2.81040 2.86720 2.92867 2.09082 2.08617 2.68642 2.68828 2.68454 2.69147 2.64428 2.65125 2.07180 2.66411 2.07129 2.66044 2.07081 2.66575 2.06231 2.67118 2.06631 2.06813 2.66610 2.66870 2.06580 2.06574 1.84830 1.84795 1.70210 2.13994 1.92886 1.93899 2.23546 2.02781 2.01989 2.17074 2.05646 2.05599 2.04204 1.93274 1.93950 1.84821 1.83537 1.85378 2.11029 2.10026 2.07262 2.04568 2.15197 2.08554 2.16595 2.10373 2.01307 2.03962 2.06129 2.18220 2.05340 2.12734 2.10238 2.11350 2.08671 2.08282 2.11279 2.08514 2.08521 2.09602 2.07673 2.11042 2.02653 2.12237 2.13425 2.12264 2.07948 2.08106 2.07659 2.07646 2.13010 2.06801 2.12882 2.08633 2.06935 2.12906 2.08476 -1.61838 1.53514 0.30408 -2.82559 2.73988 -0.38979 -3.12195 0.02064 0.02781 -3.11278 -0.00993 3.09995 3.12352 -0.04978 0.00667 3.14018 -3.13386 -0.00035 -1.71029 1.42553 0.40920 -2.73816 2.46517 -0.68219 -2.86190 0.31018 1.25816 -1.85294 -0.70020 2.47189 3.14068 -0.01995 0.00477 3.12732 -3.14071 0.01084 -0.00476 -3.13640 3.13734 0.00832 -0.00521 -3.13423 -3.13474 0.00150 0.00788 -3.13907 -3.12734 0.00187 0.00141 3.13062 3.12847 -0.00369 -0.00013 -3.13230 -0.00200 3.13158 -3.12460 0.00898 0.00199 -3.13403 3.13362 -0.00239 -0.00671 3.13808 3.14034 0.00195 0.00278 3.14117 3.13487 -0.00992 3.13235 -0.00142 -0.00089 -3.13467 -3.13235 0.00381 0.00090 3.13706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.008907 0.002470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.561410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 3 6 7 8 8 8 9 10 10 10 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 2 4 5 14 13 9 9 12 13 26 21 11 13 24 25 16 17 15 18 15 19 27 22 28 23 29 20 30 20 31 32 22 23 33 34 1.8571 1.6076 1.6053 1.8724 1.2625 1.2903 1.2902 1.4192 1.3949 1.0251 1.4872 1.5173 1.5498 1.1064 1.104 1.4216 1.4226 1.4206 1.4243 1.3993 1.403 1.0963 1.4098 1.0961 1.4079 1.0958 1.4107 1.0913 1.4135 1.0934 1.0944 1.4109 1.4122 1.0932 1.0931 -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 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 A57 2 2 2 4 4 5 12 12 13 6 6 7 11 11 11 13 13 24 10 10 16 8 8 15 3 3 8 1 1 15 12 12 14 11 11 22 11 11 23 12 12 20 14 14 20 18 18 19 9 9 22 16 16 21 17 17 21 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 4 5 14 5 14 14 13 26 26 7 21 21 13 24 25 24 25 25 16 17 17 15 18 18 8 10 10 15 19 19 14 27 27 22 28 28 23 29 29 20 30 30 20 31 31 19 32 32 22 23 23 21 33 33 21 34 34 105.8973 105.8851 97.5227 122.6089 110.5166 111.0935 128.0826 116.1875 115.7284 124.3746 117.8259 117.7996 117.0117 110.7347 111.1222 105.8897 105.1593 106.2111 120.9058 120.3428 118.7506 117.2092 123.2987 119.492 124.1005 120.533 115.3422 116.8624 118.1018 125.032 117.6512 121.8873 120.4576 121.0953 119.5582 119.3377 121.0546 119.4706 119.4723 120.0938 118.9868 120.9187 116.1108 121.6024 122.2845 121.6189 119.1461 119.2348 118.9799 118.9734 122.045 118.489 121.9732 119.5362 118.5648 121.9845 119.4499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 5 5 13 13 26 26 12 12 26 26 6 6 7 7 13 13 24 24 25 25 11 11 24 24 25 25 10 10 17 17 10 10 16 16 8 8 18 18 8 8 15 15 1 1 19 19 1 1 15 15 11 11 28 28 11 11 29 29 12 12 30 30 14 14 31 31 9 9 23 23 9 9 22 1 1 1 1 1 1 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 14 14 14 14 14 14 12 12 12 12 13 13 13 13 21 21 21 21 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 15 15 15 15 19 19 19 19 22 22 22 22 23 23 23 23 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 15 19 15 19 15 19 15 18 15 18 3 10 3 10 22 23 22 23 16 17 16 17 16 17 3 8 3 8 3 8 22 28 22 28 23 29 23 29 14 27 14 27 20 30 20 30 12 27 12 27 20 31 20 31 21 33 21 33 21 34 21 34 19 32 19 32 18 32 18 32 16 33 16 33 17 34 17 -92.6619 88.0179 17.4846 -161.8356 157.0432 -22.2769 -178.8715 1.1997 1.591 -178.3378 -0.5573 177.6526 178.982 -2.8081 0.3798 179.9167 -179.5555 -0.0186 -97.9139 81.7615 23.5241 -156.8005 141.3156 -39.0089 -164.1592 17.5617 71.9029 -106.3762 -40.2982 141.4227 179.9558 -1.1294 0.2752 179.1901 -179.9569 0.6155 -0.2746 -179.7021 179.7687 0.4936 -0.2996 -179.5748 -179.6203 0.0751 0.4525 -179.8521 -179.187 0.099 0.0806 179.3666 179.2525 -0.2128 -0.0069 -179.4722 -0.1153 179.4264 -179.0324 0.5092 0.114 -179.5661 179.5416 -0.1386 -0.3848 179.7997 179.9257 0.1103 0.1586 179.9739 179.6199 -0.5648 179.4698 -0.0833 -0.0522 -179.6053 -179.4693 0.2192 0.0527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 327.2236031999998 AuxInfo=1/0/N:20,18,19,16,17,22,23,10,15,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(4,5)(6,7)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s12s14;s11;s11;s12;s14;s18s19;s9;s16s21;s17s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.580005 0.000000 6.904826 7.395428 0.000000 1.431868 2.367493 7.197722 0.000000 1.429578 2.368145 7.815663 2.516775 0.000000 9.956732 9.575825 8.205498 9.355736 11.380659 0.000000 10.072503 9.514553 7.742132 9.767871 11.444353 2.164239 0.000000 5.119094 5.651135 2.307354 5.130704 6.248167 7.151711 7.104001 0.000000 9.595529 9.184047 7.360623 9.155454 11.001226 1.219725 1.219415 6.519683 0.000000 7.530875 7.995989 2.406257 7.370412 8.689446 6.418732 6.417429 2.459021 5.763737 0.000000 7.702976 7.916367 3.460832 7.444089 8.985952 4.946210 4.947436 3.013555 4.264550 1.499264 0.000000 4.006234 4.600748 2.909199 4.334303 5.007521 8.157890 7.990561 1.431625 7.508933 3.835832 4.367967 0.000000 6.456140 6.951891 1.212876 6.532213 7.515223 7.261629 7.040075 1.409148 6.518501 1.521749 2.520464 2.526882 0.000000 1.728024 2.567000 5.256811 2.603797 2.611584 9.441429 9.363672 3.710149 8.921494 6.169018 6.505973 2.420890 4.942269 0.000000 2.695956 3.384730 4.300472 2.935096 3.849303 8.273245 8.293352 2.428055 7.764232 4.864444 5.165268 1.408989 3.763206 1.395818 0.000000 7.896381 8.113361 4.696052 7.388748 9.245714 4.128192 4.724440 3.732524 3.766377 2.517554 1.404209 5.069113 3.613425 6.944395 5.565395 0.000000 8.061929 8.034081 3.705777 7.968241 9.335823 4.722948 4.128416 3.629015 3.765400 2.511703 1.405693 4.760867 3.080160 6.826684 5.600511 2.435219 0.000000 4.525139 5.090596 2.792398 5.200549 5.218408 9.246483 8.831037 2.492886 8.482933 4.515888 5.228984 1.410631 3.012342 2.797141 2.441258 6.153407 5.424431 0.000000 2.710584 3.358608 5.201463 3.863923 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74093 1.22755 0.97469 1.00630 1.18598 0.27653 1.80141 1.80146 1.79741 0.20698 0.20723 0.20789 0.77225 0.77740 0.72208 0.28787 0.39285 0.36459 1.13100 0.86130 1.01625 0.95647 1.37596 1.37436 1.18450 0.50285 0.51056 0.41133 1.13242 0.85924 0.97168 0.83681 1.24929 1.09576 1.07350 0.40023 0.21712 0.36495 1.13253 0.85900 0.96301 1.00657 1.19553 1.10414 1.11767 0.42396 0.35176 0.37671 1.13254 0.85899 0.96439 1.00609 0.97150 1.24591 1.19830 0.25228 0.45198 0.43735 1.13260 0.85893 0.98253 0.90748 1.14778 0.97477 1.22675 0.36884 0.21554 0.36585 1.13260 0.85893 0.98269 0.90739 1.12120 1.27592 0.95199 0.35287 0.39322 0.20307 1.15915 0.83109 0.82166 0.76211 1.00325 0.99046 1.12161 0.20782 0.16754 0.40844 1.15949 0.83052 0.90163 0.55508 1.00241 0.99584 0.98710 0.25383 0.14419 0.12637 1.17417 0.81409 0.71758 0.74478 0.87443 0.93909 0.90513 0.12714 0.22710 0.18549 1.17439 0.81396 0.75988 0.37505 0.81028 0.88880 0.89327 0.09163 -0.13130 -0.20490 1.17438 0.81405 0.76713 0.28441 0.81408 0.95490 0.80912 -0.04698 -0.24679 0.12032 1.17450 0.81402 0.79167 0.25066 0.86985 0.84844 0.78537 0.06940 0.06699 0.11745 1.17418 0.81390 0.75009 0.54948 0.91671 0.87956 0.89534 0.03180 -0.05877 0.18694 1.17428 0.81400 0.74306 0.59864 0.88583 0.94109 0.81854 0.13577 0.14322 0.21373 1.17435 0.81402 0.75035 0.55958 0.82929 0.89096 0.91275 0.20684 0.08778 0.21034 1.17434 0.81401 0.75057 0.56546 0.82413 0.91897 0.89172 0.15067 0.20036 0.06967 1.17435 0.81403 0.75595 0.56188 0.89834 0.94802 0.78187 0.07412 0.15893 0.16999 1.17435 0.81405 0.75267 0.54738 0.92485 0.90243 0.79982 0.18274 -0.06361 0.20219 1.17439 0.81407 0.75685 0.53564 0.89044 0.93820 0.79073 0.03062 0.07108 0.18844 1.17437 0.81396 0.76808 0.36793 0.82208 0.87149 0.89388 0.12691 -0.07741 -0.09463 1.17437 0.81401 0.75490 0.56037 0.81068 0.92973 0.88175 0.16526 0.17938 0.08337 1.17437 0.81401 0.75532 0.56264 0.81531 0.87975 0.92755 0.16888 0.07687 0.17573 0.50536 0.24481 0.49769 0.23863 0.49283 0.18081 0.50771 0.21383 0.51688 0.22572 0.51387 0.22193 0.49922 0.17982 0.50788 0.20949 0.51404 0.23582 0.50565 0.20621 0.50535 0.20640 1.3541 5.3120 3.8960 6.7253 -182.4277 -158.3550 -136.8412 -6.3670 10.4518 -10.9842 -23.2198 0.8530 22.3668 -6.3670 10.4518 -10.9842 105.6643 112.7737 83.1750 24.1792 229.8031 81.5749 39.0094 41.0730 14.4800 -1.0835 -13403.2089 -2849.2374 -1151.0461 7.3649 -273.3923 43.9535 -400.3450 -436.2589 -364.2182 -2687.9252 -2221.2218 -628.4866 -371.2897 -88.1537 16.4682 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 0 0 0 0 327.2236031999998 AuxInfo=1/0/N:20,18,19,16,17,22,23,10,15,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(4,5)(6,7)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s12s14;s11;s11;s12;s14;s18s19;s9;s16s21;s17s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.857063 0.000000 7.097174 7.602179 0.000000 1.607607 2.769221 7.415774 0.000000 1.605322 2.767254 8.129200 2.818327 0.000000 8.813987 9.023086 8.631255 7.581011 10.319557 0.000000 8.984687 8.750771 8.492994 8.004677 10.571101 2.282403 0.000000 5.216081 5.778387 2.348240 5.254874 6.482725 6.893973 6.903397 0.000000 8.514499 8.545513 7.893635 7.451723 10.080903 1.290283 1.290227 6.245617 0.000000 7.632616 8.118910 2.446177 7.442994 8.938681 6.526005 6.522137 2.489592 5.821490 0.000000 7.443415 7.824568 3.759525 6.990147 8.887528 5.037811 5.036610 2.865242 4.304237 1.517268 0.000000 4.124779 4.759572 2.978912 4.512577 5.253814 7.824951 7.817999 1.419167 7.219898 3.865482 4.253194 0.000000 6.559829 7.075749 1.262503 6.643143 7.756358 7.382260 7.318716 1.394877 6.670590 1.549782 2.615309 2.530157 0.000000 1.872401 2.804465 5.320998 2.863603 2.871666 8.701272 8.763249 3.694654 8.243431 6.182146 6.278066 2.412723 4.935663 0.000000 2.798511 3.565349 4.377475 3.106953 4.092186 7.518416 7.603260 2.424007 7.022557 4.877835 4.888235 1.420603 3.762302 1.399301 0.000000 7.452405 8.043066 4.732708 6.733057 8.880522 4.183590 4.803821 3.494738 3.783330 2.557116 1.421614 4.771120 3.545173 6.520906 5.135496 0.000000 7.661409 7.706783 4.457290 7.233375 9.185899 4.804637 4.181693 3.512236 3.783091 2.550799 1.422575 4.755060 3.401497 6.603662 5.262497 2.447488 0.000000 4.643422 5.232453 2.896259 5.407699 5.438310 9.221080 9.130560 2.502398 8.577050 4.593381 5.313373 1.424279 3.062949 2.771185 2.457411 5.969582 5.815218 0.000000 2.819406 3.531560 5.341706 4.114498 3.165868 9.985474 9.965575 4.284201 9.469421 6.712429 7.080356 2.866041 5.287447 1.402986 2.486020 7.475312 7.441622 2.465530 0.000000 4.120998 4.718003 4.253026 5.234362 4.561327 10.186801 10.099627 3.776825 9.585366 5.991532 6.628922 2.456296 4.469934 2.389996 2.831035 7.199962 7.062953 1.410658 1.413538 0.000000 7.891227 8.038975 6.438183 6.994072 9.458276 2.380794 2.380420 4.912583 1.487235 4.334296 2.817041 6.009132 5.222303 7.334554 6.021536 2.423930 2.424404 7.323800 8.467775 8.427821 0.000000 7.685350 8.156146 6.014139 6.740313 9.175284 2.774661 3.651023 4.502644 2.497126 3.856737 2.465479 5.646042 4.784102 7.058012 5.714248 1.409772 2.834254 6.960971 8.171923 8.093399 1.410859 0.000000 7.889444 7.821252 5.795988 7.244215 9.473208 3.652512 2.774646 4.514732 2.498193 3.850563 2.464163 5.630918 4.675766 7.134264 5.828617 2.832915 1.407863 6.826296 8.139692 7.969247 1.412208 2.469647 0.000000 8.103811 8.794101 2.795799 7.855192 9.329195 6.835336 7.140842 3.078840 6.301533 1.106400 2.171379 4.376740 2.136552 6.660245 5.386919 2.684992 3.437678 5.027819 7.155126 6.404963 4.840946 4.079353 4.612458 0.000000 8.452039 8.785533 2.588472 8.358763 9.754236 7.120664 6.853686 3.279729 6.300603 1.103967 2.174408 4.569698 2.124944 6.932451 5.678763 3.392167 2.745813 5.101458 7.347879 6.505654 4.841237 4.579601 4.117403 1.767726 0.000000 5.169561 5.710832 3.219743 4.911561 6.565898 5.890624 5.990454 1.025056 5.281108 2.548894 2.351820 2.085364 2.058596 3.936476 2.544570 2.747824 2.967249 3.390170 4.799760 4.541515 3.991842 3.583714 3.754652 3.155789 3.457123 0.000000 2.893463 3.621620 4.919717 2.622523 4.376033 6.541060 6.731725 2.669297 6.118017 4.877807 4.560126 2.205803 4.062056 2.171478 1.096349 4.596549 4.877204 3.465046 3.464673 3.926831 5.235774 4.952316 5.215353 5.391425 5.754306 2.342067 0.000000 7.581780 8.402411 4.734765 6.861976 8.901573 4.839257 5.773359 3.665614 4.662896 2.763764 2.181679 4.871410 3.649839 6.616779 5.281159 1.096081 3.441933 5.986290 7.508770 7.197846 3.418065 2.168648 3.928914 2.461846 3.699378 3.065270 4.819488 0.000000 7.934980 7.813848 4.228274 7.706246 9.427739 5.774747 4.838583 3.687940 4.663583 2.751255 2.181383 4.835342 3.392729 6.752491 5.490521 3.440976 1.095826 5.702031 7.440474 6.944211 3.419250 3.930062 2.168182 3.773880 2.575805 3.402503 5.279116 4.348342 0.000000 5.734643 6.267326 2.172733 6.458815 6.497349 9.630335 9.487304 2.742065 8.934951 4.299957 5.285946 2.173947 2.764833 3.862474 3.440477 6.084718 5.836809 1.091321 3.454978 2.182423 7.592946 7.211175 6.999627 4.679074 4.634490 3.750670 4.364710 6.067117 5.610570 0.000000 2.947343 3.578900 6.361187 4.444081 2.740449 10.883558 10.863416 5.377015 10.397741 7.803680 8.163749 3.959270 6.368171 2.184439 3.469617 8.528776 8.495758 3.465582 1.093443 2.201094 9.458412 9.179596 9.147583 8.231768 8.427356 5.869195 4.353306 8.547329 8.480035 4.372447 0.000000 4.988225 5.506112 4.676738 6.214099 5.173634 11.236550 11.104223 4.663170 10.608997 6.690196 7.475494 3.442672 5.141869 3.389278 3.925399 8.116865 7.915476 2.165989 2.169538 1.094411 9.416881 9.078041 8.895316 7.059493 7.097818 5.507835 5.021239 8.078007 7.706729 2.504499 2.532273 0.000000 7.980738 8.583196 6.857254 6.870881 9.416334 2.429198 3.973448 5.274526 2.693162 4.749366 3.466032 6.322600 5.635504 7.532455 6.249495 2.194219 3.927066 7.661057 8.704786 8.726543 2.169373 1.093170 3.449546 4.796195 5.531264 4.340096 5.408288 2.525834 5.022843 7.970731 9.672065 9.731826 0.000000 8.321090 8.015633 6.520214 7.716403 9.918803 3.973294 2.427830 5.292556 2.692828 4.741713 3.465127 6.298457 5.474312 7.656263 6.431088 3.925682 2.192581 7.445230 8.650735 8.523264 2.169628 3.448690 1.093140 5.581018 4.853576 4.586264 5.824604 5.021628 2.526182 7.632928 9.617681 9.430850 4.333181 0.000000 0.2893142 0.1179041 0.0900878 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= 244 244 244 244 244 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 69893 LenC2= 10892 LenP2D= 33964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.83D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.05011336011 -1521.17738468694 -0.127271326822 -1515.15520621141 6.022178475527 -1521.42590868505 -6.270702473638 -1521.56436797757 -0.138459292523 -1521.65820722467 -0.093839247104 -1521.80428685117 -0.146079626496 -1521.84948878736 -0.045201936186 -1521.84887037147 0.000618415882 -1521.84696046079 0.001909910681 -1521.85636856356 -0.009408102766 -1521.85661342518 -0.000244861622 -1521.85662575525 -0.000012330072 -1521.85677336923 -0.000147613974 -1521.85677092270 0.000002446524 -1521.85677432206 -0.000003399353 -1521.85677432667 -0.000000004619 -1521.85677439186 -0.000000065182 -1521.85677440870 -0.000000016847 -1521.85677441418 -0.000000005473 -1521.85677441438 -0.000000000200 -1521.85677441441 -0.000000000034 -1521.85677441439 0.000000000017 -1521.85677441 23 1.518453820899e+03 -7.491802200219e+03 2.492847067227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.32751780e-01 2.08990866e+00 1.53282157e+00 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 16 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.047445248 0.089748734 0.018181108 0.050237888 -0.035846527 -0.130851040 -0.013552934 0.068042188 -0.018410480 0.070805945 -0.136456814 0.126790003 -0.197936966 0.029963427 -0.021185596 0.021282584 -0.083576372 0.043624434 0.031261918 0.030836406 -0.086348842 -0.007051604 0.001412155 -0.004823560 -0.042531086 0.042643235 0.034771701 0.007637409 0.013962937 0.018254395 -0.004147669 0.000515404 0.007299728 0.014978579 -0.002928560 0.009058519 0.007131545 -0.061098755 0.017458797 0.028376118 0.046668443 0.007690679 0.006815845 -0.006756867 0.003814103 -0.000797957 -0.001815464 0.002499623 -0.001091699 0.005285082 -0.003312549 0.007468969 0.015960296 0.001095824 -0.017118844 0.004349542 -0.010270259 -0.006196319 0.001683955 -0.003029003 -0.007076429 0.006719011 0.006027934 0.007298600 -0.015718385 0.001426008 0.007500344 0.000131538 -0.013887326 -0.000395547 -0.003196818 -0.004685604 -0.007538550 -0.005392557 -0.005128407 0.002093903 0.001966188 0.000660976 -0.000076684 -0.001140462 0.000335377 -0.001486132 -0.000049398 0.003483256 -0.000630727 0.001811731 -0.000324374 -0.002150314 -0.006751320 -0.000048831 -0.000172202 -0.001597416 0.000360942 -0.000730884 0.000832551 -0.000491165 0.000387564 0.001496818 -0.001950492 -0.000039911 -0.001703927 0.001914125 0.197936966 0.038419063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1521.96993044562 -1521.96999766830 -0.000067222681 -1521.96999197587 0.000005692437 -1521.96999823472 -0.000006258849 -1521.96999822106 0.000000013658 -1521.96999835420 -0.000000133144 -1521.96999838691 -0.000000032704 -1521.96999838845 -0.000000001540 -1521.96999838888 -0.000000000435 -1521.96999838905 -0.000000000169 -1521.96999838901 0.000000000043 -1521.96999839 11 1.515851216325e+03 -7.423734874634e+03 2.460939659013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.347538 -24.264104 -18.818081 -18.817759 -18.817192 -18.817148 -18.780109 -14.227926 -14.086840 -10.050975 -10.009129 -10.000106 -9.999565 -9.976166 -9.969931 -9.964069 -9.963326 -9.962707 -9.961527 -9.960300 -9.957321 -9.955722 -9.950309 -7.938258 -5.958135 -5.956677 -5.955334 -1.126754 -1.066828 -1.003540 -0.996107 -0.971855 -0.936570 -0.910126 -0.845481 -0.835624 -0.783434 -0.752232 -0.739938 -0.733087 -0.713606 -0.670247 -0.651215 -0.620833 -0.606747 -0.605794 -0.565188 -0.552987 -0.540175 -0.519225 -0.499184 -0.485916 -0.485641 -0.483257 -0.477918 -0.466740 -0.462161 -0.452844 -0.446017 -0.437900 -0.436317 -0.433412 -0.429615 -0.427220 -0.402867 -0.397290 -0.379496 -0.375951 -0.369821 -0.367804 -0.366191 -0.351624 -0.333988 -0.328917 -0.319326 -0.312351 -0.295115 -0.289164 -0.288219 -0.286481 -0.282451 -0.281486 -0.279990 -0.272785 -0.254955 -0.246291 -0.243654 -0.160103 -0.156494 -0.113862 -0.100524 -0.090503 -0.076524 -0.071406 -0.044275 -0.022856 -0.006618 0.022883 0.033008 0.044624 0.055256 0.063156 0.072588 0.080807 0.101746 0.105778 0.110940 0.111714 0.119622 0.120812 0.128582 0.133880 0.136187 0.140635 0.158846 0.161980 0.171447 0.177494 0.187273 0.199133 0.202251 0.215285 0.231183 0.239007 0.243831 0.251808 0.260988 0.262542 0.272406 0.277016 0.278543 0.283187 0.292826 0.294388 0.303939 0.305780 0.310676 0.311767 0.317187 0.320715 0.332220 0.336679 0.341078 0.345241 0.352021 0.361405 0.365612 0.370571 0.375782 0.377729 0.381814 0.384811 0.396632 0.410139 0.422786 0.430478 0.432034 0.446896 0.458560 0.469340 0.473259 0.480844 0.488827 0.502790 0.518010 0.521904 0.531857 0.546805 0.555588 0.569324 0.571846 0.573998 0.584159 0.590987 0.601328 0.606113 0.613885 0.626277 0.643193 0.656253 0.662600 0.666547 0.674170 0.687450 0.693060 0.698797 0.725379 0.738582 0.752445 0.759580 0.770022 0.787729 0.809818 0.819626 0.828600 0.833776 0.836186 0.860795 0.873767 0.882887 0.892536 0.898440 0.901416 0.910054 0.938436 0.948310 0.972167 0.974752 0.980553 0.996238 1.001127 1.007419 1.050195 1.055946 1.073272 1.152934 1.156893 1.166891 1.206476 1.269507 1.295183 1.297507 1.325689 1.350076 1.365407 1.392989 1.399284 1.429016 1.434399 1.527777 1.662378 1.720023 1.723423 4.967681 5.019245 5.057572 7.252457 22.229961 22.264294 22.404197 22.490700 22.501959 22.515865 22.522972 22.575792 22.597203 22.625929 22.644605 22.656145 22.725597 22.726321 31.325946 31.466588 41.386730 41.393882 41.431804 41.513433 41.535916 52.845131 191.480296 121.098303 37.171896 29.117778 29.117833 29.116578 29.116951 29.117071 22.046776 22.044159 15.958131 15.956925 15.952796 15.954696 15.955252 15.953229 15.954182 15.954242 15.954598 15.954637 15.954591 15.955473 15.954622 15.954318 18.407606 17.469243 17.476862 17.477287 2.499242 3.337742 3.189612 2.452643 2.818808 2.881913 2.100366 1.545828 1.628503 1.691013 1.887870 1.705856 1.631772 1.737481 2.477353 1.963787 1.731558 1.537027 1.596240 1.707135 1.909410 1.496980 1.968173 1.502397 1.810422 1.712205 1.567255 2.200200 1.948633 1.762752 2.086391 1.391053 2.019204 1.500897 1.657279 1.466553 1.254660 1.732916 1.302749 1.402010 1.625581 1.415602 1.469597 1.402936 1.388384 2.964639 2.791644 2.372427 2.085439 2.163769 2.355249 1.794975 1.487639 2.305340 1.634346 1.767115 2.389529 2.589185 1.662395 2.299891 3.515312 2.425989 2.450155 1.605419 1.503273 1.873123 2.303764 2.142471 2.930198 3.032731 1.425834 2.242479 1.831664 1.823853 1.534686 1.767146 1.682763 1.515187 1.353244 1.428776 1.477444 1.401616 1.583913 1.356065 1.751602 1.699099 1.973502 1.706332 1.995695 1.600152 1.282051 2.287601 1.612075 1.463500 1.405540 1.491893 1.430939 1.338576 1.377586 1.495817 1.661635 1.461292 1.869824 1.744082 1.623214 1.380435 1.892248 1.509449 1.558737 1.928815 1.678844 1.620480 2.256304 2.042896 1.607149 1.741384 1.898374 2.206723 1.955429 1.978917 2.009156 1.974377 1.984551 2.219875 2.231574 2.114593 2.331128 1.850807 1.617068 2.047664 2.190779 2.059107 2.330398 2.464575 2.511653 2.485747 2.603256 2.506971 2.465696 2.096414 2.335208 2.361029 3.135101 2.526402 3.055977 2.401331 2.384517 2.585513 2.125925 2.130892 2.210765 2.586011 2.517766 2.548979 2.456303 2.449355 2.360625 2.407261 2.532226 2.300882 2.657153 2.692219 2.568076 2.707163 2.621649 2.246513 2.655261 2.583908 2.757208 2.527016 2.846992 2.870813 2.939269 2.997013 2.958207 3.181770 3.283501 2.980655 2.989723 3.042279 2.941579 3.017324 3.010278 3.019886 3.041395 2.850055 3.069080 2.693535 2.588768 2.639437 2.865636 2.745125 2.760056 2.802341 2.853953 3.263348 5.015612 3.649840 3.692940 4.469162 3.104479 3.365699 4.848092 5.072206 5.695281 5.362589 13.792348 13.871663 13.883047 29.695843 57.408605 57.409218 57.402310 57.409606 57.408142 57.407292 57.407613 57.400798 57.394726 57.385410 57.397596 57.397541 57.382829 57.384010 80.066753 80.071808 105.854466 105.854402 105.851760 105.845136 105.838828 135.458338 495.287226 1.515851216325D+03 PT7214.500S 2018-03-15T08:06:09.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 S F O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 1.248591 -0.324584 -0.200995 -0.530874 -0.519323 -0.181060 -0.179873 -0.473145 0.043538 -0.709009 0.528947 0.555375 0.211653 -0.139234 -0.468155 -0.436263 -0.359886 -0.337504 -0.236880 -0.190442 0.333335 -0.353817 -0.350441 0.249826 0.263684 0.326357 0.278467 0.257396 0.264209 0.320960 0.282624 0.250135 0.288136 0.288252 0.00000 -18.81715 -18.78011 -14.22793 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1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74109 1.22730 0.97832 1.00460 1.17526 0.53108 1.79658 1.79786 1.79523 0.20759 0.20843 0.20996 0.71163 0.71766 0.66357 0.24279 0.41966 0.48648 1.13116 0.86131 1.02655 0.95755 1.37864 1.38128 1.08673 0.53944 0.54364 0.43586 1.13252 0.85918 0.97434 0.86394 1.24405 1.06884 1.06489 0.38798 0.25852 0.38509 1.13290 0.85880 0.98931 1.01188 1.05355 1.06484 1.13258 0.39639 0.39035 0.44972 1.13291 0.85879 0.99034 1.01201 0.82309 1.25914 1.16690 0.27474 0.48994 0.46397 1.13277 0.85881 0.99249 0.93147 1.12538 0.99553 1.16257 0.38925 0.25659 0.35347 1.13277 0.85881 0.99254 0.93144 1.05274 1.33206 0.89862 0.35008 0.43870 0.21044 1.15913 0.83109 0.82318 0.75379 0.98420 1.01270 1.12628 0.17629 0.18799 0.40705 1.15967 0.83046 0.89540 0.64382 0.97076 0.98247 0.95492 0.27160 0.15458 0.10645 1.17420 0.81411 0.72048 0.73321 0.85822 0.91617 0.93225 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0.81404 0.75659 0.56544 0.79240 0.88625 0.93315 0.19496 0.06693 0.16254 0.50537 0.23160 0.50433 0.22962 0.48985 0.16417 0.50498 0.20842 0.51329 0.22867 0.51274 0.23063 0.50250 0.17545 0.50579 0.20346 0.51214 0.23700 0.50523 0.20078 0.50523 0.20146 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 31 32 33 34 S F O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 1.084908 -0.342145 -0.239346 -0.480322 -0.471824 -0.198337 -0.198200 -0.461705 0.029883 -0.654085 0.408240 0.519594 0.197539 -0.051527 -0.453043 -0.372089 -0.339921 -0.340034 -0.251952 -0.184868 0.367364 -0.348734 -0.346677 0.263025 0.266048 0.345980 0.286600 0.258040 0.256625 0.322050 0.290751 0.250862 0.293987 0.293311 0.00000 5.43874852e-01 2.53964528e+00 1.75559127e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3824 6.4551 4.4623 7.9682 -161.4204 -167.6673 -146.5633 -0.4973 -0.6822 -15.2701 -2.8701 -9.1170 11.9870 -0.4973 -0.6822 -15.2701 31.2414 150.4942 115.7196 5.0831 237.0107 93.1825 70.7513 46.0964 28.7590 6.3861 -10646.2883 -3674.9336 -1440.1295 133.1308 -657.9144 340.3714 -706.7439 -700.1178 -643.6742 -2537.7270 -2036.1575 -829.2584 -431.3363 -204.3359 74.4774 0 -1521.9699984 6.075E-9 1.922E-5 -2.1338239,-6.7782431,8.912067,-0.3697462,-0.5072304,-11.3529542 C01 [X(C14H11F1N2O5S1)] 0.5438749 2.5396453 1.7555913 @ -0.000032825 -0.000081161 0.000015145 -0.000001872 0.000007315 -0.000006409 -0.000020810 0.000028637 0.000016685 -0.000025803 0.000036751 -0.000023424 0.000049915 0.000007755 -0.000006064 0.000003169 -0.000005435 -0.000003102 0.000008538 0.000003701 -0.000018740 0.000019471 0.000021230 0.000032093 -0.000029353 0.000036437 0.000022771 0.000018585 -0.000013325 -0.000006493 -0.000006594 -0.000004859 0.000027942 -0.000022988 0.000014265 -0.000011317 0.000006335 -0.000051565 -0.000043753 0.000012690 0.000063743 0.000020252 -0.000000211 -0.000024902 0.000005571 -0.000003174 0.000005738 -0.000004328 0.000006756 -0.000003842 -0.000014955 0.000008915 -0.000008386 0.000004254 0.000002899 -0.000018443 -0.000015408 -0.000001274 0.000005167 0.000005872 0.000026150 -0.000048131 -0.000013927 0.000000658 0.000003740 -0.000010051 -0.000013552 0.000026879 0.000004414 -0.000004810 0.000002599 0.000005822 -0.000005442 -0.000000701 0.000009175 -0.000002794 -0.000004418 -0.000003353 0.000000524 0.000002512 -0.000002881 0.000004058 -0.000002598 -0.000001562 0.000000072 0.000002281 0.000004405 0.000000804 -0.000000155 0.000006638 -0.000000613 0.000002263 0.000003851 0.000000568 -0.000000479 0.000004127 0.000000525 -0.000002352 -0.000002208 0.000001481 -0.000000262 -0.000001041 327.2236031999998 AuxInfo=1/0/N:20,18,19,16,17,22,23,10,15,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(4,5)(6,7)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s12s14;s11;s11;s12;s14;s18s19;s9;s16s21;s17s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000271928 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H11FN2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 327.2236031999998 0 1 AuxInfo=1/0/N:20,18,19,16,17,22,23,10,15,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(4,5)(6,7)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s12s14;s11;s11;s12;s14;s18s19;s9;s16s21;s17s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6155.inp" -scrdir="/scratch/" chk=000271928-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 000271928 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 32 19 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 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 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 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| 0.000213 0.000051 0.134831 0.029645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.527506e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1924.9740034785 260 608 260 87 87 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 34 34 34 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 0 0 0 0 327.2236031999998 AuxInfo=1/0/N:20,18,19,16,17,22,23,10,15,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(4,5)(6,7)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s12s14;s11;s11;s12;s14;s18s19;s9;s16s21;s17s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.857063 0.000000 7.097174 7.602179 0.000000 1.607606 2.769221 7.415774 0.000000 1.605322 2.767253 8.129201 2.818327 0.000000 8.813986 9.023086 8.631255 7.581011 10.319557 0.000000 8.984686 8.750771 8.492994 8.004677 10.571101 2.282403 0.000000 5.216081 5.778387 2.348240 5.254874 6.482725 6.893973 6.903397 0.000000 8.514499 8.545514 7.893636 7.451723 10.080904 1.290284 1.290227 6.245618 0.000000 7.632616 8.118910 2.446177 7.442994 8.938681 6.526005 6.522137 2.489592 5.821490 0.000000 7.443414 7.824568 3.759525 6.990147 8.887528 5.037810 5.036610 2.865241 4.304237 1.517268 0.000000 4.124779 4.759572 2.978912 4.512577 5.253815 7.824951 7.817998 1.419166 7.219898 3.865482 4.253193 0.000000 6.559829 7.075748 1.262502 6.643143 7.756357 7.382260 7.318716 1.394877 6.670591 1.549782 2.615309 2.530156 0.000000 1.872401 2.804464 5.320999 2.863602 2.871666 8.701272 8.763249 3.694654 8.243431 6.182146 6.278066 2.412723 4.935663 0.000000 2.798511 3.565349 4.377475 3.106953 4.092186 7.518416 7.603260 2.424007 7.022557 4.877835 4.888235 1.420603 3.762301 1.399301 0.000000 7.452404 8.043065 4.732707 6.733056 8.880522 4.183590 4.803821 3.494738 3.783330 2.557117 1.421614 4.771120 3.545173 6.520906 5.135496 0.000000 7.661409 7.706783 4.457290 7.233375 9.185899 4.804637 4.181693 3.512236 3.783091 2.550799 1.422575 4.755059 3.401497 6.603662 5.262498 2.447489 0.000000 4.643422 5.232452 2.896259 5.407699 5.438310 9.221079 9.130559 2.502398 8.577050 4.593380 5.313373 1.424279 3.062948 2.771185 2.457411 5.969581 5.815217 0.000000 2.819406 3.531560 5.341706 4.114498 3.165869 9.985474 9.965574 4.284201 9.469421 6.712429 7.080356 2.866041 5.287446 1.402986 2.486020 7.475311 7.441622 2.465530 0.000000 4.120999 4.718003 4.253027 5.234363 4.561327 10.186801 10.099628 3.776826 9.585366 5.991532 6.628923 2.456297 4.469934 2.389996 2.831035 7.199962 7.062953 1.410658 1.413538 0.000000 7.891227 8.038975 6.438183 6.994071 9.458276 2.380794 2.380420 4.912583 1.487235 4.334297 2.817041 6.009132 5.222303 7.334554 6.021536 2.423930 2.424404 7.323799 8.467775 8.427821 0.000000 7.685349 8.156146 6.014139 6.740313 9.175285 2.774661 3.651023 4.502644 2.497126 3.856738 2.465478 5.646041 4.784102 7.058012 5.714248 1.409772 2.834254 6.960970 8.171923 8.093399 1.410859 0.000000 7.889444 7.821252 5.795988 7.244215 9.473208 3.652513 2.774646 4.514732 2.498193 3.850563 2.464163 5.630918 4.675766 7.134264 5.828617 2.832915 1.407863 6.826296 8.139692 7.969248 1.412208 2.469647 0.000000 8.103811 8.794101 2.795799 7.855192 9.329195 6.835336 7.140843 3.078840 6.301533 1.106401 2.171379 4.376740 2.136553 6.660245 5.386919 2.684993 3.437679 5.027819 7.155126 6.404963 4.840947 4.079353 4.612458 0.000000 8.452039 8.785533 2.588472 8.358763 9.754237 7.120664 6.853686 3.279729 6.300603 1.103967 2.174409 4.569698 2.124945 6.932451 5.678763 3.392167 2.745813 5.101458 7.347879 6.505654 4.841237 4.579601 4.117403 1.767727 0.000000 5.169560 5.710832 3.219743 4.911561 6.565898 5.890624 5.990454 1.025056 5.281108 2.548894 2.351819 2.085364 2.058595 3.936476 2.544571 2.747824 2.967249 3.390170 4.799760 4.541515 3.991842 3.583714 3.754653 3.155790 3.457123 0.000000 2.893463 3.621620 4.919717 2.622523 4.376033 6.541061 6.731725 2.669297 6.118018 4.877807 4.560126 2.205803 4.062055 2.171478 1.096349 4.596548 4.877205 3.465045 3.464673 3.926831 5.235774 4.952317 5.215353 5.391425 5.754306 2.342067 0.000000 7.581780 8.402412 4.734765 6.861976 8.901574 4.839257 5.773359 3.665614 4.662897 2.763765 2.181679 4.871410 3.649839 6.616779 5.281160 1.096081 3.441933 5.986289 7.508770 7.197846 3.418065 2.168649 3.928915 2.461845 3.699378 3.065270 4.819488 0.000000 7.934980 7.813849 4.228274 7.706246 9.427739 5.774748 4.838584 3.687940 4.663583 2.751254 2.181383 4.835341 3.392729 6.752492 5.490522 3.440976 1.095826 5.702031 7.440474 6.944211 3.419251 3.930062 2.168182 3.773880 2.575804 3.402504 5.279116 4.348342 0.000000 5.734642 6.267325 2.172734 6.458814 6.497348 9.630335 9.487304 2.742065 8.934951 4.299957 5.285946 2.173947 2.764833 3.862474 3.440477 6.084718 5.836810 1.091320 3.454977 2.182423 7.592946 7.211175 6.999627 4.679075 4.634491 3.750670 4.364710 6.067118 5.610570 0.000000 2.947344 3.578899 6.361187 4.444080 2.740449 10.883557 10.863415 5.377014 10.397741 7.803680 8.163748 3.959270 6.368170 2.184439 3.469616 8.528775 8.495758 3.465581 1.093442 2.201094 9.458412 9.179595 9.147582 8.231768 8.427355 5.869195 4.353305 8.547328 8.480035 4.372446 0.000000 4.988225 5.506112 4.676739 6.214098 5.173634 11.236550 11.104223 4.663170 10.608997 6.690195 7.475494 3.442673 5.141869 3.389278 3.925398 8.116865 7.915476 2.165989 2.169537 1.094410 9.416881 9.078041 8.895316 7.059494 7.097818 5.507835 5.021238 8.078007 7.706730 2.504498 2.532272 0.000000 7.980738 8.583196 6.857254 6.870881 9.416334 2.429198 3.973448 5.274525 2.693162 4.749367 3.466031 6.322599 5.635504 7.532455 6.249495 2.194218 3.927066 7.661057 8.704786 8.726543 2.169373 1.093170 3.449546 4.796195 5.531264 4.340095 5.408288 2.525834 5.022843 7.970731 9.672064 9.731825 0.000000 8.321090 8.015634 6.520215 7.716403 9.918804 3.973295 2.427830 5.292557 2.692828 4.741713 3.465127 6.298457 5.474312 7.656263 6.431089 3.925682 2.192581 7.445229 8.650735 8.523265 2.169629 3.448690 1.093140 5.581018 4.853575 4.586265 5.824604 5.021629 2.526182 7.632928 9.617680 9.430850 4.333181 0.000000 C14H11FN2O5S 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 0 0 0 0 327.2236031999998 AuxInfo=1/0/N:20,18,19,16,17,22,23,10,15,11,12,21,14,13,2,8,9,3,6,7,4,5,1/E:(4,5)(6,7)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1,22.1/rA:34SFO1O1O1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;s1;s1;;;;s6s7;;s10;s8;s3s8s10;s1;s12s14;s11;s11;s12;s14;s18s19;s9;s16s21;s17s21;s10;s10;s8;s15;s16;s17;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2893142 0.1179041 0.0900878 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= 13530 NPrTT= 69893 LenC2= 10892 LenP2D= 33964. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.83D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 248 248 248 248 248 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1521.08396804037 -1521.20198547318 -0.118017432809 -1509.22943319941 11.972552273764 -1521.14079603611 -11.911362836695 -1519.02291999924 2.117876036871 -1521.79794790971 -2.775027910468 -1520.45468877197 1.343259137741 -1521.74747994903 -1.292791177063 -1521.70527293638 0.042207012644 -1521.96623310609 -0.260960169708 -1521.96752057434 -0.001287468249 -1521.96911991006 -0.001599335723 -1521.96979774237 -0.000677832305 -1521.96989287839 -0.000095136024 -1521.96991876944 -0.000025891045 -1521.96992854547 -0.000009776033 -1521.96993162924 -0.000003083773 -1521.97000734099 -0.000075711744 -1521.97000475878 0.000002582212 -1521.97000779752 -0.000003038741 -1521.97000773031 0.000000067208 -1521.97000788020 -0.000000149888 -1521.97000793733 -0.000000057133 -1521.97000794421 -0.000000006877 -1521.97000794450 -0.000000000291 -1521.97000794474 -0.000000000241 -1521.97000794479 -0.000000000055 -1521.97000794 27 1.515850813241e+03 -7.423734029494e+03 2.460939204830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539428. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.51D-14 1.00D-09 XBig12= 6.86D+02 1.13D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.51D-14 1.00D-09 XBig12= 6.75D+02 5.62D+00. 102 vectors produced by pass 2 Test12= 1.51D-14 1.00D-09 XBig12= 2.64D+00 3.21D-01. 102 vectors produced by pass 3 Test12= 1.51D-14 1.00D-09 XBig12= 2.67D-03 1.01D-02. 95 vectors produced by pass 4 Test12= 1.51D-14 1.00D-09 XBig12= 1.06D-06 7.62D-05. 22 vectors produced by pass 5 Test12= 1.51D-14 1.00D-09 XBig12= 1.10D-10 9.65D-07. 3 vectors produced by pass 6 Test12= 1.51D-14 1.00D-09 XBig12= 1.50D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 528 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.118 24.107 254.836 1.576 8.878 151.408 478.283 85.280 544.344 5.895 40.237 404.503 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3097.500S 2018-03-15T08:19:12.000+01:00 -88.34755 -24.26410 -18.81808 -18.81776 -18.81720 -18.81715 -18.78011 -14.22793 -14.08687 -10.05099 -10.00913 -10.00011 -9.99957 -9.97618 -9.96993 -9.96407 -9.96334 -9.96270 -9.96154 -9.96031 -9.95732 -9.95573 -9.95031 -7.93826 -5.95814 -5.95667 -5.95534 -1.12676 -1.06683 -1.00354 -0.99611 -0.97186 -0.93657 -0.91013 -0.84549 -0.83563 -0.78344 -0.75223 -0.73994 -0.73309 -0.71361 -0.67025 -0.65122 -0.62084 -0.60675 -0.60580 -0.56519 -0.55299 -0.54018 -0.51923 -0.49919 -0.48592 -0.48565 -0.48326 -0.47792 -0.46674 -0.46216 -0.45285 -0.44602 -0.43790 -0.43632 -0.43342 -0.42962 -0.42722 -0.40287 -0.39729 -0.37950 -0.37595 -0.36983 -0.36780 -0.36620 -0.35163 -0.33398 -0.32892 -0.31933 -0.31235 -0.29512 -0.28916 -0.28822 -0.28649 -0.28245 -0.28149 -0.28000 -0.27279 -0.25496 -0.24629 -0.24365 -0.16010 -0.15650 -0.11386 -0.10053 -0.09051 -0.07653 -0.07140 -0.04428 -0.02286 -0.00662 0.02287 0.03299 0.04462 0.05526 0.06314 0.07258 0.08080 0.10174 0.10577 0.11093 0.11171 0.11961 0.12079 0.12856 0.13386 0.13618 0.14062 0.15888 0.16196 0.17143 0.17750 0.18726 0.19913 0.20225 0.21531 0.23115 0.23897 0.24383 0.25176 0.26099 0.26253 0.27244 0.27701 0.27851 0.28317 0.29280 0.29438 0.30383 0.30573 0.31067 0.31173 0.31718 0.32071 0.33222 0.33667 0.34109 0.34524 0.35201 0.36140 0.36557 0.37056 0.37576 0.37770 0.38182 0.38476 0.39663 0.41012 0.42278 0.43043 0.43204 0.44688 0.45854 0.46932 0.47327 0.48083 0.48882 0.50281 0.51803 0.52191 0.53188 0.54680 0.55557 0.56931 0.57184 0.57398 0.58421 0.59097 0.60133 0.60611 0.61380 0.62628 0.64317 0.65626 0.66260 0.66655 0.67417 0.68745 0.69305 0.69881 0.72539 0.73858 0.75244 0.75960 0.77001 0.78776 0.80981 0.81967 0.82861 0.83377 0.83621 0.86080 0.87378 0.88290 0.89254 0.89844 0.90140 0.91006 0.93841 0.94828 0.97216 0.97476 0.98055 0.99624 1.00112 1.00737 1.05020 1.05589 1.07328 1.15290 1.15690 1.16688 1.20644 1.26947 1.29516 1.29749 1.32569 1.35009 1.36542 1.39298 1.39926 1.42903 1.43437 1.52778 1.66236 1.72005 1.72344 4.96753 5.01919 5.05750 7.25239 22.22996 22.26429 22.40419 22.49069 22.50196 22.51587 22.52296 22.57578 22.59721 22.62592 22.64461 22.65614 22.72559 22.72632 31.32594 31.46656 41.38673 41.39388 41.43180 41.51343 41.53591 52.84513 191.48028 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 31 32 33 34 S F O O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H 1.084926 -0.342149 -0.239390 -0.480329 -0.471815 -0.198316 -0.198196 -0.461752 0.029962 -0.654157 0.408373 0.519595 0.197646 -0.051554 -0.452961 -0.372179 -0.339997 -0.339862 -0.252008 -0.184904 0.367040 -0.348626 -0.346537 0.263034 0.266061 0.346023 0.286515 0.258070 0.256667 0.321926 0.290775 0.250862 0.293984 0.293274 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 17 18 19 20 21 22 23 S F O O O O O N N C C C C C C C C C C C C C C 1.084926 -0.342149 -0.239390 -0.480329 -0.471815 -0.198316 -0.198196 -0.115729 0.029962 -0.125062 0.408373 0.519595 0.197646 -0.051554 -0.166446 -0.114109 -0.083330 -0.017936 0.038767 0.065959 0.367040 -0.054642 -0.053263 0.00000 -6.70500217e-01 3.03656924e+00 -3.96922381e-01 2.54118072e+02 2.41067803e+01 2.54836281e+02 1.57644985e+00 8.87836224e+00 1.51407667e+02 -5.2636 -0.0018 -0.0012 -0.0011 3.1418 4.5981 9.2056 19.7825 20.1133 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 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|A|A|A|A|A|A|A|A|A|A|A|A 8.6890 19.5896 20.1067 26.2729 51.5539 66.3451 73.1584 76.7549 105.1672 117.1492 170.3643 194.9204 204.7899 219.1878 239.2114 254.2255 270.6879 303.5096 306.6877 316.6498 331.3944 401.6804 407.9715 410.6583 433.0277 442.6255 472.3423 504.2030 516.1356 536.2622 560.6896 588.2264 627.1953 639.5418 643.6112 670.3586 681.3351 686.1438 690.5322 740.8484 774.3237 801.7155 823.7427 842.8069 857.5716 859.3139 878.6277 886.5737 923.5809 933.7767 935.4617 971.4905 989.5187 994.7907 998.1955 1005.6541 1010.8570 1065.9696 1092.2923 1092.9284 1108.2611 1165.4690 1180.7291 1182.4017 1188.9693 1215.3882 1219.2188 1251.1227 1290.9057 1303.2439 1308.8006 1369.6283 1370.3967 1397.3063 1418.0084 1425.6429 1450.8217 1475.1158 1481.3724 1504.3896 1572.5485 1594.7377 1605.5128 1616.7160 1627.2920 3010.2395 3072.6470 3138.2456 3138.6018 3143.7313 3158.0400 3178.3697 3183.2306 3185.3367 3195.9306 3490.0728 6.8401 5.5510 14.3743 9.0120 9.8081 7.1400 9.7059 4.9499 8.7368 8.6669 8.1344 10.5301 4.9483 7.9859 9.9205 4.0149 6.6540 10.2329 11.2743 12.4238 2.5688 6.8059 3.4036 4.3918 7.4211 4.1754 6.2705 6.6632 4.3407 6.3694 7.1553 4.3056 6.8984 6.4969 6.2063 5.1931 2.1438 1.4352 3.7573 4.9022 7.3468 1.3096 4.8402 4.2760 1.2480 6.1205 2.4421 1.5285 2.0578 3.2282 1.6729 5.4292 1.3400 15.2368 1.3688 3.0812 1.3366 2.2685 3.1498 1.5939 1.3333 1.8279 1.0972 1.3536 1.6117 2.8494 4.3739 1.7028 1.5633 1.2864 1.5261 4.3208 6.3753 7.9706 3.4794 3.7379 1.1182 2.5915 2.4414 2.1990 5.1495 7.6289 6.2236 5.8910 6.4369 1.0624 1.0986 1.0909 1.0927 1.0911 1.0887 1.0960 1.0943 1.0955 1.0963 1.0766 0.0003 0.0013 0.0034 0.0037 0.0154 0.0185 0.0306 0.0172 0.0569 0.0701 0.1391 0.2357 0.1223 0.2261 0.3345 0.1529 0.2873 0.5554 0.6248 0.7339 0.1662 0.6470 0.3338 0.4364 0.8199 0.4820 0.8243 0.9980 0.6813 1.0792 1.3253 0.8777 1.5988 1.5656 1.5147 1.3750 0.5864 0.3981 1.0556 1.5852 2.5953 0.4959 1.9351 1.7895 0.5408 2.6628 1.1108 0.7079 1.0342 1.6584 0.8625 3.0190 0.7730 8.8840 0.8036 1.8360 0.8047 1.5187 2.2142 1.1217 0.9648 1.4628 0.9012 1.1150 1.3424 2.4799 3.8308 1.5704 1.5349 1.2873 1.5403 4.7756 7.0541 9.1690 4.1220 4.4761 1.3867 3.3224 3.1566 2.9322 7.5028 11.4312 9.4519 9.0721 10.0429 5.6719 6.1108 6.3303 6.3420 6.3534 6.3971 6.5235 6.5331 6.5489 6.5972 7.7263 0.2944 0.1196 0.1474 0.2124 11.6882 0.0429 6.4038 1.0682 0.4218 1.5570 0.3560 2.8757 0.5247 1.6422 5.3898 0.8391 9.2361 11.0177 4.3788 6.1516 1.0051 6.3881 1.2101 2.6595 41.5111 35.6429 6.5039 2.0997 46.8209 55.6278 58.8239 9.8378 0.2301 0.7401 2.7374 17.8221 47.9304 32.2784 25.3918 3.8188 25.7791 50.1670 5.7624 63.1693 0.4428 42.2372 18.5838 32.9482 2.9666 6.8251 7.6057 4.4100 4.0783 82.2942 0.1616 4.3535 3.3540 8.7113 25.9515 12.8619 20.2119 86.7800 2.9393 79.0155 38.5907 47.9785 219.1309 19.0312 33.2776 0.7116 53.2804 98.3007 77.0678 0.8416 54.4491 36.9804 31.5661 91.9546 8.0836 438.7215 129.0790 5.1964 108.9589 62.4857 188.9304 6.6453 1.3333 6.9198 7.5236 4.2671 7.3888 8.8660 0.4914 4.8285 7.3650 67.2661 16 9 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.06 -0.03 0.06 0.10 0.12 0.11 0.03 0.03 -0.06 -0.13 -0.07 0.23 -0.09 -0.07 -0.06 0.05 0.03 -0.15 0.05 -0.10 -0.13 -0.01 0.02 0.08 0.05 -0.03 -0.11 -0.02 0.03 0.19 0.00 0.02 0.11 -0.01 0.01 -0.01 0.00 0.03 0.05 -0.02 -0.01 -0.03 -0.03 0.00 0.06 0.01 0.08 0.07 0.01 -0.06 0.08 0.03 0.02 -0.16 0.01 0.00 -0.18 0.03 0.02 -0.24 0.03 -0.01 -0.03 0.02 0.07 -0.01 0.02 -0.08 0.01 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