Gaussian 09 GINC-KIMIK2031 CBGUSER 000273749 EM64L-G09RevD.01 13-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 310.57890319999984 0 1 AuxInfo=1/0/N:21,20,12,17,18,13,11,14,19,15,16,1,2,10,9,4,8,6,7,5,3/CRV:4.3,5.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:33ClFOOOO1O1O1NNCCCCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s11;s4s12;s3s13;s5s6s14;s7s9s10;s9;s2s17;s8s10s18;s5;s1s20;s11;s12;s12;s13;s14;s4;s17;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26709.inp" -scrdir="/scratch/" chk=000273749.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 000273749 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 35 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 17 17 18 20 20 20 21 21 21 18 11 14 13 27 15 20 15 16 19 11 16 17 16 19 29 12 22 13 23 24 14 25 15 26 18 28 19 21 30 31 32 33 1.7904 1.3322 1.4465 1.4395 1.431 0.9814 1.3826 1.4545 1.2006 1.2148 1.206 1.4944 1.4398 1.4068 1.4117 1.4424 1.0323 1.5341 1.1222 1.5337 1.1085 1.1112 1.5554 1.1102 1.5295 1.1145 1.3556 1.1073 1.4677 1.5208 1.1061 1.109 1.107 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 11 13 15 11 11 16 16 16 19 3 3 3 9 9 12 11 11 11 13 13 23 4 4 4 12 12 14 3 3 3 13 13 15 5 5 6 7 7 9 9 9 18 2 2 17 8 8 10 5 5 5 21 21 30 1 1 1 20 20 32 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 27 20 16 17 17 19 29 29 9 12 22 12 22 22 13 23 24 23 24 24 12 14 25 14 25 25 13 15 26 15 26 26 6 14 14 9 10 10 18 28 28 17 19 19 10 18 18 21 30 31 30 31 31 20 32 33 32 33 33 111.2955 111.2764 117.1861 117.6136 120.784 121.1293 125.7108 116.5109 117.7741 106.11 107.6676 105.0718 112.8301 108.9657 115.4806 106.1283 110.5072 112.9051 111.0878 110.6285 105.6766 106.1674 108.9382 109.7257 104.6112 113.6918 113.32 108.098 106.5057 105.9418 110.2531 113.6088 112.0147 123.125 106.7018 130.1595 121.0537 122.5809 116.3396 119.8293 116.9163 123.2473 120.1632 114.9536 124.8832 118.2928 129.6285 112.0786 107.1113 102.9598 109.7757 112.9027 112.8588 110.672 108.1761 108.2285 107.3889 112.0588 112.0751 108.7358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 14 14 14 11 11 11 27 27 27 20 20 15 15 15 16 16 16 17 17 17 11 11 17 17 11 11 16 16 19 19 29 29 16 16 29 29 3 3 3 9 9 9 22 22 22 11 11 11 23 23 23 24 24 24 4 4 4 12 12 12 25 25 25 3 3 13 13 26 26 9 9 28 28 2 2 17 17 5 5 5 30 30 30 31 31 31 3 3 3 3 3 3 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 20 11 11 11 14 14 14 13 13 13 15 15 20 20 20 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 9 12 22 13 15 26 12 14 25 6 14 21 30 31 3 12 22 3 12 22 7 10 7 10 18 28 18 28 7 9 7 9 8 18 8 18 13 23 24 13 23 24 13 23 24 4 14 25 4 14 25 4 14 25 3 15 26 3 15 26 3 15 26 5 6 5 6 5 6 2 19 2 19 8 10 8 10 1 32 33 1 32 33 1 32 33 113.75 -7.3041 -130.902 -2.1917 116.277 -124.3012 161.6942 -86.1484 38.4375 -9.8943 168.882 -93.8325 146.9136 29.0292 110.0473 -132.2852 -2.6244 -62.1485 55.519 -174.8203 7.9481 -173.8517 -179.8844 -1.6842 173.8221 -7.1151 1.9024 -179.0349 179.2894 1.1192 -1.4753 -179.6455 179.4227 -0.6715 0.1961 -179.8981 13.8239 -106.7093 135.1772 -102.9237 136.543 18.4296 130.8309 10.2977 -107.8157 100.5423 -14.5947 -138.7293 -139.3012 105.5619 -18.5727 -22.2615 -137.3984 98.467 -102.5453 141.403 14.7251 10.6376 -105.4141 127.908 135.0097 18.9579 -107.7199 123.8529 -57.4881 -119.1025 59.5564 8.4612 -172.8799 178.5401 -1.4916 -0.4606 179.5077 0.7009 -179.1914 -179.2688 0.8389 54.406 173.6337 -63.7963 167.037 -73.7352 48.8347 -66.5222 52.7056 175.2755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 198 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9995 LenP2D= 31846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.60D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00342 0.00429 0.00508 0.00540 0.00976 0.01036 0.01208 0.01269 0.01305 0.01387 0.01883 0.01906 0.01942 0.02253 0.03070 0.03290 0.03712 0.04109 0.04378 0.04802 0.05038 0.05110 0.05371 0.05496 0.05549 0.05718 0.05877 0.06112 0.06744 0.07166 0.07221 0.07880 0.08428 0.08803 0.11363 0.11882 0.13612 0.15526 0.15748 0.15904 0.16006 0.16056 0.16215 0.16269 0.18802 0.21629 0.21944 0.22346 0.23677 0.23800 0.24308 0.24850 0.24949 0.24998 0.25048 0.25172 0.25375 0.26053 0.27462 0.28073 0.28986 0.29770 0.31341 0.31808 0.32098 0.32353 0.32596 0.32606 0.32727 0.32847 0.32908 0.32956 0.33084 0.34446 0.35029 0.36317 0.37028 0.37516 0.38383 0.40061 0.41111 0.42081 0.42342 0.42616 0.44648 0.50392 0.51053 0.52472 0.55718 0.89125 0.99391 1.03425 RFO step: Lambda=-2.49039086D-06. 1 2 3 0.00204818 0.00000302 0.00000000 0.00000360 0.00000249 0.00000249 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 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 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 3.56771 2.63731 2.81897 2.75823 2.77520 1.87012 2.64787 2.80709 2.35513 2.37932 2.37756 2.78442 2.69064 2.64120 2.65571 2.70207 1.93788 2.94028 2.07990 2.91405 2.08054 2.08007 2.95475 2.08992 2.89544 2.08179 2.58256 2.07193 2.77156 2.87242 2.08918 2.08546 2.08010 2.07738 1.90147 1.92723 2.04641 2.05791 2.09475 2.12749 2.25609 2.00817 2.01889 1.87739 1.85087 1.89673 2.01590 1.85013 1.96879 1.84779 1.90294 1.96567 1.91701 1.93100 1.89874 1.87447 1.93737 1.93201 1.78137 1.97336 1.95899 1.84113 1.94680 1.88564 1.90674 1.96500 1.91787 2.17717 1.90386 2.20080 2.15727 2.14282 1.98301 2.11789 2.03128 2.13396 2.09437 2.04633 2.14248 2.11823 2.22567 1.93921 1.89541 1.85858 1.91002 1.91447 1.96677 1.91533 1.93233 1.85004 1.84274 1.93887 1.95859 1.93594 2.36094 0.19457 -1.92649 -0.50234 1.56590 -2.60762 3.03183 -1.31771 0.86993 -0.13912 2.94922 -2.11925 2.10342 0.03427 1.96678 -2.25374 -0.05985 -1.09278 0.96989 -3.11940 0.08164 -3.07433 3.13956 -0.01641 3.07418 -0.07783 0.01798 -3.13402 -3.14053 0.01530 -0.00718 -3.13453 3.14048 -0.01311 0.00717 3.13677 0.19378 -1.86773 2.30613 -1.88358 2.33810 0.22877 2.26792 0.20641 -1.90291 1.56487 -0.47389 -2.58186 -2.66621 1.57822 -0.52975 -0.56977 -2.60853 1.56668 -1.39308 2.79529 0.65944 0.59974 -1.49508 2.65225 2.71767 0.62284 -1.51301 2.54613 -0.64962 -1.70848 1.37895 0.45539 -2.74037 3.13097 -0.01592 0.00041 3.13670 -0.00565 -3.13432 3.14111 0.01243 1.15198 -3.08053 -0.90208 -3.10648 -1.05581 1.12264 -0.96710 1.08357 -3.02117 0.00003 0.00005 0.00006 0.00016 0.00008 0.00000 0.00004 -0.00003 0.00014 0.00015 0.00022 -0.00002 0.00001 0.00008 0.00007 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00006 0.00001 0.00001 -0.00003 0.00010 -0.00003 0.00002 -0.00002 0.00001 -0.00003 0.00004 0.00011 -0.00007 0.00010 -0.00004 -0.00002 -0.00003 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00006 0.00001 -0.00004 -0.00001 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 -0.00010 0.00004 0.00002 -0.00006 0.00021 -0.00015 0.00002 -0.00004 0.00002 0.00000 -0.00005 0.00004 -0.00003 0.00002 0.00002 0.00005 -0.00006 0.00001 -0.00012 0.00004 0.00006 0.00009 -0.00004 -0.00003 -0.00009 0.00003 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00006 -0.00002 0.00004 0.00005 0.00004 -0.00003 0.00000 0.00008 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00006 0.00001 -0.00009 -0.00001 -0.00003 0.00003 0.00000 0.00006 -0.00001 -0.00008 0.00000 -0.00007 -0.00020 0.00017 -0.00021 0.00016 -0.00001 0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00004 0.00001 0.00000 -0.00002 -0.00004 -0.00005 -0.00001 -0.00003 -0.00004 -0.00004 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00003 0.00000 0.00009 0.00010 0.00003 0.00004 0.00023 -0.00016 0.00022 -0.00017 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00062 -0.00007 -0.00019 0.00025 -0.00018 -0.00007 -0.00035 0.00030 0.00005 -0.00007 -0.00015 0.00024 0.00034 -0.00017 -0.00003 0.00021 0.00002 -0.00035 -0.00002 0.00005 0.00022 -0.00018 -0.00001 0.00000 0.00027 0.00001 0.00001 0.00000 0.00000 -0.00012 -0.00007 0.00000 -0.00004 0.00002 0.00010 0.00016 -0.00008 -0.00031 0.00039 -0.00013 0.00005 -0.00014 0.00009 0.00050 -0.00002 -0.00018 0.00005 -0.00053 0.00021 0.00014 -0.00048 0.00027 -0.00078 0.00091 -0.00011 0.00092 -0.00005 0.00005 -0.00029 -0.00054 -0.00006 0.00017 -0.00025 -0.00016 0.00021 -0.00011 0.00013 0.00018 0.00002 -0.00014 -0.00002 0.00002 -0.00001 0.00014 -0.00011 -0.00003 0.00002 -0.00006 0.00005 0.00003 0.00009 -0.00009 -0.00027 -0.00003 0.00001 0.00015 0.00018 -0.00005 -0.00015 -0.00008 -0.00021 0.00042 -0.00015 0.00014 -0.00144 -0.00176 -0.00190 0.00120 0.00142 0.00132 -0.00270 -0.00258 -0.00267 -0.00055 0.00067 0.00008 0.00007 0.00014 -0.00189 -0.00153 -0.00165 -0.00130 -0.00095 -0.00107 -0.00108 0.00018 -0.00164 -0.00039 -0.00003 0.00021 0.00058 0.00083 -0.00058 -0.00182 -0.00008 -0.00133 -0.00404 0.00336 -0.00454 0.00286 0.00161 0.00269 0.00298 0.00097 0.00205 0.00234 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0.00301 0.00268 0.00122 0.00252 0.00219 0.00139 0.00269 0.00236 -0.00050 -0.00073 -0.00115 -0.00194 -0.00218 -0.00259 -0.00166 -0.00190 -0.00231 -0.00066 -0.00035 -0.00022 -0.00066 -0.00035 -0.00022 -0.00033 -0.00002 0.00011 -0.00213 -0.00206 -0.00240 -0.00233 -0.00242 -0.00235 0.00154 0.00184 -0.00034 -0.00004 0.00608 -0.00372 0.00578 -0.00402 0.00102 0.00087 0.00138 0.00165 0.00150 0.00201 0.00174 0.00159 0.00210 3.56804 2.63752 2.81904 2.75869 2.77534 1.87012 2.64799 2.80707 2.35532 2.37954 2.37787 2.78442 2.69062 2.64138 2.65582 2.70195 1.93782 2.94013 2.07992 2.91391 2.08046 2.08006 2.95469 2.08998 2.89526 2.08161 2.58260 2.07196 2.77142 2.87277 2.08913 2.08550 2.08004 2.07738 1.90171 1.92735 2.04688 2.05758 2.09518 2.12729 2.25606 2.00802 2.01907 1.87772 1.85081 1.89659 2.01611 1.85001 1.96859 1.84790 1.90199 1.96639 1.91627 1.93139 1.89915 1.87436 1.93760 1.93148 1.78142 1.97350 1.95924 1.84124 1.94678 1.88582 1.90609 1.96527 1.91798 2.17694 1.90464 2.20024 2.15738 2.14260 1.98314 2.11794 2.03114 2.13408 2.09418 2.04647 2.14252 2.11842 2.22551 1.93924 1.89505 1.85897 1.90987 1.91513 1.96634 1.91527 1.93198 1.84994 1.84254 1.93919 1.95878 1.93603 2.35917 0.19241 -1.92831 -0.50057 1.56694 -2.60632 3.03388 -1.31554 0.87221 -0.13981 2.94858 -2.11748 2.10439 0.03518 1.96636 -2.25388 -0.06020 -1.09182 0.97113 -3.11838 0.08064 -3.07413 3.13720 -0.01758 3.07379 -0.07645 0.01903 -3.13121 -3.14103 0.01361 -0.00724 -3.13578 3.13549 -0.00900 0.00174 3.14043 0.19549 -1.86472 2.30881 -1.88236 2.34062 0.23096 2.26931 0.20910 -1.90056 1.56437 -0.47463 -2.58301 -2.66815 1.57604 -0.53234 -0.57143 -2.61043 1.56437 -1.39374 2.79493 0.65921 0.59908 -1.49544 2.65203 2.71734 0.62282 -1.51290 2.54400 -0.65168 -1.71088 1.37662 0.45297 -2.74272 3.13250 -0.01409 0.00007 3.13667 0.00043 -3.13804 -3.13630 0.00842 1.15300 -3.07966 -0.90070 -3.10483 -1.05431 1.12465 -0.96536 1.08516 -3.01906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000233 0.000064 0.007795 0.002048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.367988e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 17 17 18 20 20 20 21 21 21 18 11 14 13 27 15 20 15 16 19 11 16 17 16 19 29 12 22 13 23 24 14 25 15 26 18 28 19 21 30 31 32 33 1.888 1.3956 1.4917 1.4596 1.4686 0.9896 1.4012 1.4854 1.2463 1.2591 1.2582 1.4735 1.4238 1.3977 1.4053 1.4299 1.0255 1.5559 1.1006 1.542 1.101 1.1007 1.5636 1.1059 1.5322 1.1016 1.3666 1.0964 1.4666 1.52 1.1055 1.1036 1.1007 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-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 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 A58 A59 A60 11 13 15 11 11 16 16 16 19 3 3 3 9 9 12 11 11 11 13 13 23 4 4 4 12 12 14 3 3 3 13 13 15 5 5 6 7 7 9 9 9 18 2 2 17 8 8 10 5 5 5 21 21 30 1 1 1 20 20 32 3 4 5 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 14 27 20 16 17 17 19 29 29 9 12 22 12 22 22 13 23 24 23 24 24 12 14 25 14 25 25 13 15 26 15 26 26 6 14 14 9 10 10 18 28 28 17 19 19 10 18 18 21 30 31 30 31 31 20 32 33 32 33 33 108.9464 110.4221 117.2505 117.9097 120.0202 121.8963 129.2646 115.0599 115.674 107.5668 106.0473 108.6748 115.5028 106.0047 112.8033 105.8708 109.0306 112.6244 109.8369 110.6381 108.7898 107.399 111.0033 110.6962 102.065 113.0652 112.2416 105.4887 111.5436 108.0391 109.2481 112.5859 109.8858 124.7426 109.083 126.0963 123.6025 122.7743 113.6178 121.3463 116.384 122.267 119.9984 117.2462 122.7548 121.3655 127.5217 111.1086 108.5989 106.4887 109.4363 109.6911 112.6879 109.7405 110.7145 105.9996 105.5815 111.0889 112.2189 110.9211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 14 14 14 11 11 11 27 27 27 20 20 15 15 15 16 16 16 17 17 17 11 11 17 17 11 11 16 16 19 19 29 29 16 16 29 29 3 3 3 9 9 9 22 22 22 11 11 11 23 23 23 24 24 24 4 4 4 12 12 12 25 25 25 3 3 13 13 26 26 9 9 28 28 2 2 17 17 5 5 5 30 30 30 31 31 3 3 3 3 3 3 4 4 4 5 5 5 5 5 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 11 11 11 14 14 14 13 13 13 15 15 20 20 20 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 9 12 22 13 15 26 12 14 25 6 14 21 30 31 3 12 22 3 12 22 7 10 7 10 18 28 18 28 7 9 7 9 8 18 8 18 13 23 24 13 23 24 13 23 24 4 14 25 4 14 25 4 14 25 3 15 26 3 15 26 3 15 26 5 6 5 6 5 6 2 19 2 19 8 10 8 10 1 32 33 1 32 33 1 32 135.2721 11.1479 -110.38 -28.782 89.7193 -149.4054 173.7108 -75.4993 49.8435 -7.971 168.9776 -121.4243 120.5173 1.9636 112.688 -129.13 -3.4291 -62.6116 55.5704 -178.7287 4.6774 -176.1464 179.8835 -0.9402 176.1376 -4.4591 1.0304 -179.5663 -179.9393 0.8767 -0.4115 -179.5955 179.9365 -0.7511 0.411 179.7234 11.1026 -107.013 132.1315 -107.9211 133.9633 13.1077 129.9422 11.8266 -109.029 89.6604 -27.152 -147.9298 -152.7625 90.4251 -30.3526 -32.6455 -149.4579 89.7644 -79.8173 160.1581 37.7829 34.3625 -85.662 151.9627 155.7109 35.6863 -86.6889 145.8825 -37.2206 -97.8886 79.0082 26.0916 -157.0115 179.3913 -0.9123 0.0234 179.7198 -0.3236 -179.5833 -180.0279 0.7124 66.0037 -176.5014 -51.6856 -177.9883 -60.4934 64.3224 -55.4108 62.0841 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.57890319999984 AuxInfo=1/0/N:21,20,12,17,18,13,11,14,19,15,16,1,2,10,9,4,8,6,7,5,3/CRV:4.3,5.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:33ClFOOOO1O1O1NNCCCCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s11;s4s12;s3s13;s5s6s14;s7s9s10;s9;s2s17;s8s10s18;s5;s1s20;s11;s12;s12;s13;s14;s4;s17;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.816109 0.000000 5.091260 5.077316 0.000000 4.586809 4.484988 3.255016 0.000000 2.891307 7.343265 3.339336 4.232320 0.000000 2.982071 7.799509 2.957074 4.446306 2.273163 0.000000 8.383270 5.372747 3.690884 5.728473 6.978641 5.952605 0.000000 10.695370 2.812877 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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 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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74382 1.22406 0.97387 1.01157 1.08375 0.91917 1.80034 1.78923 1.79912 0.22738 0.22827 0.22778 0.89354 0.75344 0.87545 0.90226 0.66341 0.89278 1.13092 0.86135 1.02575 0.90658 1.42602 1.27255 1.24650 0.47956 0.40475 0.38830 1.13236 0.85933 0.94568 0.90912 1.08746 1.15132 1.19337 0.26593 0.31461 0.37153 1.13227 0.85954 0.93890 0.90894 1.14609 1.22435 1.09881 0.39982 0.42330 0.32573 1.13236 0.85929 0.94930 0.88618 1.03163 1.16183 1.24552 0.21208 0.31954 0.45437 1.13246 0.85917 0.97706 0.82527 1.22620 1.13025 1.05574 0.37064 0.26822 0.31875 1.13242 0.85927 0.96926 0.83691 1.28287 1.06140 1.07617 0.42457 0.29914 0.28806 1.13244 0.85921 0.97463 0.83334 1.08676 1.12885 1.19511 0.22077 0.35719 0.39876 1.15922 0.83103 0.82590 0.71103 0.96708 1.07314 1.03898 0.11751 0.27674 0.19323 1.15923 0.83104 0.83143 0.74026 0.97926 1.06851 1.05409 0.19176 0.28576 0.29221 1.17451 0.81400 0.75599 0.56103 0.75441 0.81265 0.94898 -0.01081 0.08026 0.17331 1.17423 0.81415 0.72628 0.64192 0.88503 0.90925 0.90008 0.13736 0.16154 0.14675 1.17444 0.81405 0.74910 0.55771 0.92851 0.84545 0.78234 0.20751 0.04604 0.06547 1.17441 0.81387 0.74689 0.59644 0.78554 0.95429 0.83428 0.01941 0.18738 0.05639 1.17457 0.81384 0.80930 0.23509 0.87330 0.80869 0.78897 0.06200 0.06628 0.14499 1.17441 0.81437 0.79354 0.11502 0.85006 0.83641 0.83797 0.14085 0.09523 0.10624 1.17433 0.81412 0.76210 0.48301 0.97868 0.80411 0.82873 0.05843 0.11190 0.13026 1.17424 0.81407 0.76276 0.33241 0.95223 0.82633 0.80143 -0.01842 0.12619 0.10012 1.17445 0.81407 0.79372 0.20694 0.90612 0.80177 0.82437 0.09684 0.12633 0.14124 1.17438 0.81419 0.74745 0.59814 0.69661 0.99543 0.91002 0.02784 0.24211 0.08567 1.17435 0.81416 0.73537 0.74312 0.93702 0.81217 0.88929 0.19148 0.11758 0.15115 0.49952 0.20368 0.50710 0.22808 0.50136 0.22127 0.51287 0.21652 0.50602 0.20867 0.48661 0.14957 0.49088 0.18246 0.47696 0.16041 0.51051 0.24375 0.50347 0.23367 0.50523 0.22314 0.50648 0.21945 -8.6768 -0.8109 1.8186 8.9024 -124.4220 -130.2931 -131.5052 23.1140 -5.9605 8.7790 4.3181 -1.5530 -2.7651 23.1140 -5.9605 8.7790 -150.3906 -26.3723 -5.5314 12.9195 -35.6277 -75.8888 19.9105 -24.6304 3.8230 14.4872 -8718.0182 -881.4892 -1041.0978 838.1815 -158.7366 41.7422 145.4927 -150.6385 124.4828 -1736.5370 -1662.0249 -346.0528 154.3551 -45.6798 40.4980 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 0 310.57890319999984 AuxInfo=1/0/N:21,20,12,17,18,13,11,14,19,15,16,1,2,10,9,4,8,6,7,5,3/CRV:4.3,5.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:33ClFOOOO1O1O1NNCCCCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s11;s4s12;s3s13;s5s6s14;s7s9s10;s9;s2s17;s8s10s18;s5;s1s20;s11;s12;s12;s13;s14;s4;s17;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.680193 0.000000 5.811349 5.139560 0.000000 5.245480 4.520310 3.053748 0.000000 3.187850 8.202304 3.599360 4.346632 0.000000 3.979595 7.878563 2.921197 4.622323 2.346686 0.000000 8.539849 5.515863 3.795067 5.780193 6.965564 5.184074 0.000000 11.371900 2.882125 6.179896 6.677891 9.714791 8.781537 4.683244 0.000000 7.386187 3.682833 2.392304 3.578912 5.819351 4.689492 2.365765 4.143590 0.000000 9.723144 3.673701 4.507109 5.720627 8.067158 6.776068 2.340080 2.345257 2.367609 0.000000 6.042307 4.877512 1.491734 3.157690 4.512880 3.241007 2.823341 5.614772 1.473452 3.723285 0.000000 4.999072 5.298821 2.435036 2.426718 4.265797 3.261966 4.057247 6.491659 2.562450 4.822840 1.555930 0.000000 4.202323 5.515628 2.407102 1.468570 3.278409 3.219510 5.275771 7.228983 3.464875 5.815236 2.472068 1.542050 0.000000 4.513483 5.870266 1.459594 2.499509 2.390562 2.480089 5.074807 7.353392 3.527669 5.808332 2.401993 2.414680 1.563588 0.000000 3.689841 7.338858 2.473963 3.799661 1.401194 1.246280 5.592144 8.594901 4.582670 6.810059 3.207017 3.123055 2.524279 1.532198 0.000000 8.492275 4.256872 3.419784 4.999235 6.874733 5.423780 1.259081 3.677161 1.423827 1.405341 2.482408 3.698724 4.791468 4.718059 5.560995 0.000000 7.757550 2.392189 2.963687 3.103768 6.230926 5.571874 3.629227 3.666781 1.397665 2.727303 2.487001 3.097646 3.577048 3.840730 5.183700 2.466526 0.000000 9.098394 1.395604 4.200526 4.243469 7.538496 6.888844 4.120275 2.445762 2.410070 2.388743 3.749617 4.407624 4.905190 5.151708 6.514138 2.861308 1.366630 0.000000 10.135901 2.443955 4.963273 5.563877 8.495464 7.536866 3.693465 1.258152 2.887567 1.429875 4.358914 5.257411 6.014996 6.134021 7.355265 2.561857 2.487494 1.466645 0.000000 2.811572 9.630885 4.891994 5.660783 1.485446 2.811947 7.916043 11.044257 7.043144 9.267696 5.646937 5.309364 4.487573 3.776597 2.464947 7.997987 7.582707 8.913360 9.809381 0.000000 1.887953 10.220488 5.887045 5.913288 2.440756 3.948104 8.978143 11.885478 7.896869 10.213744 6.519537 5.851381 4.876251 4.578754 3.509994 8.970356 8.291764 9.630516 10.649431 1.520021 0.000000 6.299734 5.724578 2.118512 4.198938 4.800670 3.037165 2.261971 6.003044 2.068026 3.846384 1.100634 2.227048 3.307885 3.060879 3.407443 2.452543 3.357865 4.477003 4.786513 5.735088 6.730795 0.000000 4.533758 6.345270 3.070489 3.340999 4.226072 2.852368 4.299819 7.327726 3.357480 5.482617 2.179497 1.100973 2.177683 2.909084 3.066740 4.245056 4.111929 5.389696 6.098814 4.999010 5.514299 2.351197 0.000000 5.649897 4.838405 3.280568 2.491352 5.253484 4.343194 4.269846 6.094414 2.645884 4.653697 2.224901 1.100725 2.187702 3.347453 4.189776 3.741844 2.896523 4.048486 4.925496 6.299187 6.698312 2.919328 1.790088 0.000000 3.208512 6.482977 3.358191 2.127859 3.062946 3.299764 6.160333 8.270872 4.498047 6.843599 3.408834 2.222004 1.105937 2.230914 2.630898 5.778866 4.633070 5.941597 7.063140 4.037850 4.127789 4.081056 2.409716 2.770018 0.000000 4.867153 5.914430 2.083232 2.650551 2.440489 3.314172 5.868769 7.636883 4.170291 6.333946 3.294512 3.368650 2.231932 1.101633 2.170140 5.391512 4.199041 5.396753 6.479342 3.925704 4.656681 4.024459 3.961783 4.168100 2.783460 0.000000 5.125392 5.036739 3.638672 0.989624 4.259627 5.024290 6.687439 7.400814 4.477854 6.583601 4.016917 3.303630 2.037225 2.819616 4.033386 5.901442 3.910796 4.955775 6.335395 5.565271 5.665035 5.038700 4.113954 3.433393 2.356651 2.622633 0.000000 7.057210 2.664653 2.832516 2.098763 5.643986 5.345876 4.488106 4.596187 2.125458 3.822350 2.639892 2.818695 2.865992 3.307184 4.759284 3.428639 1.096418 2.160947 3.493653 7.034456 7.605313 3.691187 3.915367 2.643832 3.880096 3.532407 2.845074 0.000000 10.543355 4.508376 5.332352 6.725233 8.870014 7.431167 2.524625 2.533486 3.285921 1.025484 4.531760 5.672848 6.745884 6.681948 7.579373 2.060935 3.752735 3.320654 2.089670 10.012854 11.017401 4.459354 6.226021 5.517967 7.755300 7.235849 7.596932 4.847497 0.000000 3.798833 10.210255 5.412286 6.424070 2.088301 3.516230 8.488799 11.585718 7.688719 9.833383 6.342499 6.194179 5.336942 4.402527 3.158190 8.592097 8.218025 9.508292 10.374870 1.105547 2.159896 6.400415 5.952929 7.215350 4.993920 4.364592 6.264280 7.692756 10.551850 0.000000 2.990641 9.820715 4.918668 5.983607 2.124954 2.320131 7.492435 10.997715 6.912710 9.067762 5.461847 5.164469 4.652807 3.999392 2.502968 7.732261 7.632332 8.975204 9.751102 1.103579 2.195992 5.352859 4.662250 6.176690 4.237960 4.409400 6.057646 7.206527 9.742452 1.806736 0.000000 2.433433 11.298280 6.865906 6.985866 3.410964 4.666810 9.798415 12.901091 8.865836 11.160366 7.454291 6.788525 5.910859 5.611438 4.427454 9.880649 9.328303 10.675954 11.657718 2.173969 1.100740 7.567384 6.341400 7.634569 5.129353 5.720598 6.747824 8.670611 11.930270 2.514533 2.568289 0.000000 2.426476 10.113822 6.088477 5.794012 2.654588 4.613734 9.448851 11.982424 8.142375 10.474253 6.854616 6.177558 4.986470 4.698961 3.909361 9.308833 8.363876 9.660300 10.774482 2.186930 1.099301 7.214340 6.015580 6.967567 4.254857 4.535888 5.370134 7.579671 11.329758 2.555203 3.115417 1.812253 0.000000 0.7025068 0.1155218 0.1072936 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= 226 226 226 226 226 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11935 NPrTT= 61202 LenC2= 9868 LenP2D= 31401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.74D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 224 225 225 225 227 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1545.32375329375 -1544.91878837892 0.404964914826 -1545.61717032775 -0.698381948829 -1545.69555568314 -0.078385355389 -1545.73063255767 -0.035076874527 -1545.73719175966 -0.006559201997 -1545.73876387131 -0.001572111648 -1545.73884465760 -0.000080786283 -1545.73885634017 -0.000011682574 -1545.73929896560 -0.000442625429 -1545.73929756953 0.000001396070 -1545.73929981850 -0.000002248976 -1545.73929997705 -0.000000158545 -1545.73930007142 -0.000000094368 -1545.73930008034 -0.000000008918 -1545.73930008094 -0.000000000604 -1545.73930008094 -0.000000000002 -1545.73930008096 -0.000000000014 -1545.73930008 18 1.540912223199e+03 -7.447145499950e+03 2.457211017666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41371588e+00 -3.19031867e-01 7.15511549e-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 31 32 33 17 9 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001706746 0.030863708 0.027099601 0.004841108 -0.037964702 0.041112340 0.003203555 -0.003382775 -0.011760298 0.011172623 -0.010017212 0.023933896 0.004854353 -0.020192630 0.004437272 -0.007806440 0.061273651 -0.034004951 -0.003900817 0.045135829 -0.050612812 0.069086967 -0.038269329 0.017326974 0.013952093 0.000649991 -0.000665333 -0.018963510 -0.002777264 0.008638121 0.016946847 0.003796267 -0.010619034 -0.002392784 0.020014026 0.001261150 -0.005716349 0.002091729 -0.002776071 -0.011567644 -0.001313752 -0.007172596 0.021655055 -0.052696834 0.029050664 0.001264592 -0.031495448 0.039463509 -0.012958756 0.012828725 -0.010959323 0.003787139 0.021606798 -0.025910989 -0.054933838 0.041865191 -0.026546579 -0.003855491 -0.007929298 -0.011892443 -0.019754949 -0.026842488 -0.009983100 0.007607987 -0.004643825 0.015574573 -0.000093284 -0.005100947 -0.002516148 -0.003544323 -0.004311340 -0.004626377 0.002841008 -0.000138814 -0.005422022 -0.009212988 0.008122103 0.002892524 -0.003449053 -0.004304296 0.003164114 0.007746785 0.001802708 -0.001799234 -0.005232388 -0.002037061 0.004435937 -0.007012299 0.003302704 0.000348190 -0.001843064 -0.001728972 0.003139418 0.003769286 -0.000606381 -0.000692747 0.001215325 0.002399939 -0.003918227 0.069086967 0.020124740 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1545.77836111136 -1545.77846529712 -0.000104185761 -1545.77846294375 0.000002353365 -1545.77846615562 -0.000003211862 -1545.77852537945 -0.000059223835 -1545.77852542253 -0.000000043082 -1545.77852568306 -0.000000260527 -1545.77852595441 -0.000000271355 -1545.77852605533 -0.000000100913 -1545.77852605600 -0.000000000673 -1545.77852605603 -0.000000000034 -1545.77852605610 -0.000000000064 -1545.77852606 12 1.539819766651e+03 -7.355819595479e+03 2.412087194170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654450. IVT= 197212 IEndB= 197212 NGot= 939524096 MDV= 507043979 LenX= 507043979 LenY= 506984974 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -100.716505 -24.286723 -18.841852 -18.804846 -18.799922 -18.795750 -18.761200 -18.758052 -14.083298 -14.064180 -10.059697 -10.059362 -10.031801 -10.014241 -10.004048 -10.000856 -9.997350 -9.997281 -9.991611 -9.975443 -9.935799 -9.195083 -7.020946 -7.007275 -7.006894 -1.117873 -1.042887 -1.003321 -0.987680 -0.969644 -0.967903 -0.963069 -0.910201 -0.864415 -0.803873 -0.751242 -0.749194 -0.727765 -0.704049 -0.646369 -0.641153 -0.611289 -0.586777 -0.576737 -0.544007 -0.539255 -0.530462 -0.509847 -0.491919 -0.481920 -0.471673 -0.466885 -0.452442 -0.447249 -0.439838 -0.436030 -0.430249 -0.420291 -0.409978 -0.401227 -0.398055 -0.389323 -0.381320 -0.374334 -0.373594 -0.363933 -0.357929 -0.356633 -0.336655 -0.334221 -0.324818 -0.320472 -0.309643 -0.295788 -0.283201 -0.279366 -0.272353 -0.268476 -0.255064 -0.253925 -0.240024 -0.224706 -0.217117 -0.088222 -0.083177 -0.059624 -0.046339 0.002550 0.018043 0.023452 0.033293 0.055945 0.061167 0.067264 0.072074 0.075371 0.078781 0.092341 0.095250 0.108215 0.110469 0.112169 0.125271 0.131062 0.135862 0.137071 0.147243 0.156584 0.169829 0.172959 0.181190 0.198982 0.199952 0.213820 0.217442 0.226534 0.230005 0.235166 0.244277 0.251289 0.255830 0.262512 0.267580 0.273115 0.283613 0.287391 0.289746 0.298253 0.310966 0.315883 0.324417 0.325501 0.335087 0.345840 0.349777 0.352779 0.373373 0.374863 0.384810 0.391860 0.405242 0.419264 0.425231 0.433666 0.446232 0.458451 0.460029 0.461824 0.471616 0.491255 0.505550 0.511281 0.530710 0.539824 0.547827 0.567763 0.588062 0.620430 0.630443 0.648106 0.672375 0.674396 0.693558 0.700864 0.717021 0.727514 0.733164 0.751214 0.758725 0.778050 0.778958 0.791001 0.795577 0.801587 0.815068 0.824568 0.838051 0.846612 0.864790 0.873756 0.876299 0.897898 0.914352 0.926219 0.932291 0.944556 0.958643 0.971886 0.980717 1.005901 1.015020 1.018673 1.024562 1.051305 1.073101 1.083303 1.084916 1.104759 1.120805 1.134651 1.170780 1.184120 1.197279 1.212607 1.222776 1.309846 1.364162 1.368050 1.421801 1.511535 1.627960 1.654398 1.685456 1.705680 1.725011 1.788940 1.937407 5.877478 5.894952 5.908206 8.633681 22.265972 22.339247 22.378718 22.428354 22.468850 22.510255 22.541676 22.551800 22.580634 22.627553 22.663472 31.439359 31.459140 41.454235 41.481337 41.514327 41.528778 41.531302 41.548123 52.980902 217.506154 137.017152 37.167710 29.115786 29.118065 29.116881 29.116751 29.117446 29.117284 22.044747 22.043788 15.956241 15.958754 15.956994 15.959947 15.955776 15.959789 15.958396 15.956488 15.957632 15.953938 15.955109 21.398426 20.479739 20.497430 20.498018 3.656956 2.472625 2.218382 2.374272 2.703775 2.605911 2.684722 2.258584 2.192812 2.294781 1.797131 1.864927 1.985785 2.000165 1.726164 1.816624 1.892512 1.790708 1.789006 1.715606 1.570548 1.635710 1.711590 1.514415 1.464249 1.525083 1.503692 1.567646 2.080932 1.528083 1.752757 1.493247 1.784302 1.755132 1.710701 1.987487 2.088540 1.858619 2.418805 1.937911 1.700388 1.540670 1.872104 2.204474 2.876112 2.136283 2.171779 1.997593 2.385616 2.297286 2.360480 2.413505 2.302807 2.170527 2.365423 2.395099 2.466590 2.143964 2.024264 2.296451 2.430614 2.303626 1.674833 2.443582 2.424775 2.120655 2.022614 1.846762 1.833036 1.512756 1.635105 1.440827 1.623463 1.450186 1.899433 1.945980 2.290702 1.706719 1.742241 2.511696 1.697451 1.505496 1.783591 1.774865 1.754942 1.409977 1.941546 1.523976 1.730847 1.993473 1.730470 1.707335 1.799578 1.481112 1.651315 2.049681 1.413276 1.715396 1.708973 1.918515 1.712620 1.900465 2.117849 2.340482 2.148631 1.949712 1.906042 1.818288 1.757622 2.072533 1.865718 2.280348 2.156729 2.524222 1.894321 2.211745 1.596447 2.136341 1.705476 2.219901 2.261029 2.000134 2.780651 2.346292 2.162567 2.603074 2.944298 2.994401 2.188419 2.265534 2.199617 3.145300 2.275757 2.415442 2.439142 2.671444 3.060708 2.393838 2.782619 2.781812 2.749590 2.643623 2.647411 2.731600 2.739876 2.789542 2.692066 2.792638 2.731542 2.740562 3.004299 2.996587 2.734706 2.756447 2.947696 2.997768 2.942128 2.953823 3.128570 2.922761 3.027659 2.969127 2.948052 3.073430 2.950672 2.930821 2.939882 2.935933 3.008269 2.794148 2.917167 2.789828 2.908732 3.005253 2.943134 2.945633 2.840085 2.820625 3.081176 3.054847 3.024105 3.066458 3.760761 3.585811 3.513662 4.968515 5.118441 5.053190 5.352126 4.952057 5.270389 6.407756 16.523081 16.561675 16.514932 34.760169 57.403455 57.409811 57.396512 57.407304 57.407433 57.391603 57.399470 57.380895 57.394821 57.377171 57.401542 80.075058 80.074892 105.851288 105.848244 105.842863 105.844797 105.841519 105.842656 135.434444 561.711739 1.539819766651D+03 PT3902.900S 2018-03-13T00:35:17.000+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 Cl F O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.009214 -0.142280 -0.230717 -0.457738 -0.252084 -0.163754 -0.230062 -0.187071 -0.193860 -0.433549 -0.064337 -0.496592 -0.170615 -0.168905 0.222962 0.235897 -0.145678 0.128649 0.114156 -0.291836 -0.565694 0.296798 0.264825 0.277376 0.270604 0.285307 0.363822 0.326660 0.362626 0.245742 0.262863 0.271628 0.274074 0.00000 -18.79575 -18.76120 -18.75805 -14.08330 -14.06418 -10.05970 -10.05936 -10.03180 -10.01424 -10.00405 -10.00086 -9.99735 -9.99728 -9.99161 -9.97544 -9.93580 -9.19508 -7.02095 -7.00727 -7.00689 -1.11787 -1.04289 -1.00332 -0.98768 -0.96964 -0.96790 -0.96307 -0.91020 -0.86442 -0.80387 -0.75124 -0.74919 -0.72777 -0.70405 -0.64637 -0.64115 -0.61129 -0.58678 -0.57674 -0.54401 -0.53926 -0.53046 -0.50985 -0.49192 -0.48192 -0.47167 -0.46689 -0.45244 -0.44725 -0.43984 -0.43603 -0.43025 -0.42029 -0.40998 -0.40123 -0.39805 -0.38932 -0.38132 -0.37433 -0.37359 -0.36393 -0.35793 -0.35663 -0.33666 -0.33422 -0.32482 -0.32047 -0.30964 -0.29579 -0.28320 -0.27937 -0.27235 -0.26848 -0.25506 -0.25393 -0.24002 -0.22471 -0.21712 -0.08822 -0.08318 -0.05962 -0.04634 0.00255 0.01804 0.02345 0.03329 0.05594 0.06117 0.06726 0.07207 0.07537 0.07878 0.09234 0.09525 0.10822 0.11047 0.11217 0.12527 0.13106 0.13586 0.13707 0.14724 0.15658 0.16983 0.17296 0.18119 0.19898 0.19995 0.21382 0.21744 0.22653 0.23001 0.23517 0.24428 0.25129 0.25583 0.26251 0.26758 0.27312 0.28361 0.28739 0.28975 0.29825 0.31097 0.31588 0.32442 0.32550 0.33509 0.34584 0.34978 0.35278 0.37337 0.37486 0.38481 0.39186 0.40524 0.41926 0.42523 0.43367 0.44623 0.45845 0.46003 0.46182 0.47162 0.49126 0.50555 0.51128 0.53071 0.53982 0.54783 0.56776 0.58806 0.62043 0.63044 0.64811 0.67237 0.67440 0.69356 0.70086 0.71702 0.72751 0.73316 0.75121 0.75872 0.77805 0.77896 0.79100 0.79558 0.80159 0.81507 0.82457 0.83805 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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 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 31 H 1S 2S 32 H 1S 2S 33 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 1 Cl 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22404 0.97400 1.01231 1.08358 0.92632 1.80064 1.79047 1.79618 0.22784 0.22868 0.22828 0.89209 0.76279 0.83473 0.94130 0.73142 0.85709 1.13099 0.86130 1.02865 0.91599 1.40949 1.32046 1.18434 0.47883 0.45491 0.38250 1.13244 0.85926 0.95111 0.92360 1.04092 1.07618 1.27992 0.25204 0.29341 0.42184 1.13233 0.85948 0.94221 0.92109 1.15519 1.17023 1.11779 0.42081 0.38063 0.36110 1.13241 0.85927 0.95194 0.89532 0.97894 1.20120 1.23331 0.16037 0.40559 0.44670 1.13255 0.85912 0.97997 0.85056 1.28124 1.04304 1.04889 0.43715 0.27871 0.29821 1.13252 0.85918 0.97418 0.85852 1.28107 1.05437 1.04509 0.42798 0.34742 0.27331 1.13255 0.85912 0.97908 0.85801 1.04061 1.09466 1.23112 0.21881 0.38516 0.42091 1.15917 0.83106 0.82656 0.69795 0.97073 1.11048 1.01498 0.09824 0.33400 0.13226 1.15921 0.83106 0.83144 0.73258 0.97574 1.10453 1.03313 0.13910 0.37231 0.23543 1.17451 0.81400 0.75408 0.56496 0.76414 0.77242 0.97818 -0.01120 0.06589 0.16848 1.17424 0.81417 0.72592 0.64793 0.89064 0.89867 0.90026 0.16285 0.13967 0.15825 1.17448 0.81406 0.74688 0.56810 0.90524 0.84512 0.78347 0.18655 0.05302 0.06649 1.17442 0.81391 0.74484 0.59967 0.75610 0.96050 0.85020 0.01568 0.20558 0.06621 1.17467 0.81390 0.81252 0.24278 0.83738 0.78572 0.80666 0.04596 0.09532 0.12075 1.17445 0.81439 0.79373 0.11682 0.84499 0.81515 0.84537 0.14508 0.12482 0.08457 1.17433 0.81412 0.76443 0.48192 0.98039 0.79455 0.83610 0.04293 0.17113 0.11558 1.17433 0.81410 0.76086 0.35946 0.93662 0.84793 0.75425 -0.04060 0.16341 0.06915 1.17450 0.81411 0.79193 0.22936 0.89166 0.78587 0.82776 0.06510 0.16154 0.14712 1.17440 0.81419 0.74789 0.60445 0.72409 0.97407 0.89498 0.03255 0.20315 0.08088 1.17444 0.81414 0.73632 0.76047 0.92141 0.81217 0.86119 0.16642 0.15295 0.14539 0.50786 0.19637 0.50906 0.21196 0.50678 0.21678 0.51274 0.22198 0.51044 0.20779 0.48376 0.15607 0.49335 0.16018 0.48027 0.15229 0.50943 0.24820 0.50303 0.22471 0.50675 0.22357 0.50780 0.21292 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 Cl F O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.055585 -0.167475 -0.230727 -0.460867 -0.265061 -0.209443 -0.253652 -0.220022 -0.175439 -0.414528 -0.045459 -0.512594 -0.143421 -0.187111 0.264333 0.240628 -0.175487 0.160505 0.111044 -0.250658 -0.544892 0.295774 0.278972 0.276438 0.265285 0.281772 0.360168 0.346478 0.367441 0.242362 0.272263 0.269680 0.279277 0.00000 -3.99950291e+00 -5.79075773e-01 4.08598360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1657 -1.4719 1.0386 10.3241 -127.3989 -127.8476 -136.0489 18.3463 -4.5245 4.2701 3.0329 2.5842 -5.6171 18.3463 -4.5245 4.2701 -271.5157 -50.7967 -13.8748 36.3918 -45.7997 -134.7654 8.3864 -36.0431 5.1400 16.8536 -9851.4751 -649.4378 -1259.3674 608.8559 -182.1883 1.8823 111.5954 -215.5645 117.8291 -1787.4981 -1880.4425 -317.7594 74.0589 -62.4184 41.9444 0 -1545.7785261 9.805E-9 1.581E-4 2.2549127,1.9212998,-4.1762126,13.6399995,-3.3638915,3.1747341 C01 [X(C11H12Cl1F1N2O6)] -3.9995029 -0.5790758 0.4085984 @ 0.000036301 0.000025726 0.000002909 -0.000007147 -0.000043118 0.000026075 0.000087775 0.000008992 -0.000123341 -0.000039651 0.000031084 0.000127733 -0.000119836 0.000073052 -0.000118996 0.000044943 0.000086756 -0.000101405 -0.000014749 0.000016721 -0.000173162 0.000182038 -0.000433280 -0.000164540 -0.000113506 -0.000024139 -0.000043935 0.000107943 -0.000295201 -0.000166791 0.000019704 0.000044088 -0.000014512 0.000168180 -0.000023911 0.000138185 -0.000070301 0.000113474 -0.000276883 -0.000054888 -0.000106068 0.000063325 -0.000030984 -0.000142694 0.000361863 -0.000060739 0.000041657 0.000181788 0.000105915 0.000000160 0.000134451 0.000054822 -0.000269591 -0.000260892 -0.000196278 0.001017070 0.000497307 0.000062851 -0.000203898 -0.000073534 -0.000086754 0.000038727 0.000056228 0.000004569 0.000009839 0.000004029 -0.000022434 -0.000076191 -0.000086223 -0.000040076 0.000010810 -0.000006319 0.000009745 0.000013008 0.000075077 0.000005127 0.000058270 -0.000024063 0.000040030 -0.000055408 -0.000028736 -0.000032737 0.000008770 -0.000032676 -0.000048283 0.000001304 -0.000012500 0.000011193 0.000060351 -0.000028042 -0.000015135 0.000033932 0.000009779 0.000002901 -0.000023018 0.000028966 0.000009464 0.000002724 0.000028832 310.57890319999984 AuxInfo=1/0/N:21,20,12,17,18,13,11,14,19,15,16,1,2,10,9,4,8,6,7,5,3/CRV:4.3,5.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:33ClFOOOO1O1O1NNCCCCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s11;s4s12;s3s13;s5s6s14;s7s9s10;s9;s2s17;s8s10s18;s5;s1s20;s11;s12;s12;s13;s14;s4;s17;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000273749 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H12ClFN2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.57890319999984 0 1 AuxInfo=1/0/N:21,20,12,17,18,13,11,14,19,15,16,1,2,10,9,4,8,6,7,5,3/CRV:4.3,5.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:33ClFOOOO1O1O1NNCCCCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s11;s4s12;s3s13;s5s6s14;s7s9s10;s9;s2s17;s8s10s18;s5;s1s20;s11;s12;s12;s13;s14;s4;s17;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27428.inp" -scrdir="/scratch/" chk=000273749-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 000273749 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 35 19 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001023 0.000171 0.125066 0.029662 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.278165e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1858.1341206534 242 564 242 83 83 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 33 33 33 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 0 310.57890319999984 AuxInfo=1/0/N:21,20,12,17,18,13,11,14,19,15,16,1,2,10,9,4,8,6,7,5,3/CRV:4.3,5.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:33ClFOOOO1O1O1NNCCCCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s11;s4s12;s3s13;s5s6s14;s7s9s10;s9;s2s17;s8s10s18;s5;s1s20;s11;s12;s12;s13;s14;s4;s17;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.680193 0.000000 5.811349 5.139560 0.000000 5.245479 4.520310 3.053748 0.000000 3.187850 8.202303 3.599360 4.346632 0.000000 3.979595 7.878563 2.921197 4.622322 2.346685 0.000000 8.539849 5.515863 3.795068 5.780193 6.965564 5.184075 0.000000 11.371900 2.882125 6.179896 6.677891 9.714791 8.781537 4.683244 0.000000 7.386187 3.682833 2.392304 3.578912 5.819350 4.689492 2.365765 4.143590 0.000000 9.723144 3.673701 4.507109 5.720627 8.067158 6.776068 2.340080 2.345257 2.367610 0.000000 6.042307 4.877512 1.491735 3.157690 4.512880 3.241008 2.823341 5.614772 1.473452 3.723285 0.000000 4.999072 5.298820 2.435036 2.426718 4.265797 3.261966 4.057248 6.491659 2.562450 4.822841 1.555930 0.000000 4.202323 5.515627 2.407101 1.468570 3.278409 3.219510 5.275771 7.228982 3.464874 5.815236 2.472067 1.542049 0.000000 4.513482 5.870265 1.459594 2.499509 2.390561 2.480090 5.074808 7.353392 3.527669 5.808332 2.401994 2.414680 1.563587 0.000000 3.689841 7.338857 2.473963 3.799660 1.401193 1.246280 5.592145 8.594900 4.582670 6.810059 3.207018 3.123055 2.524279 1.532198 0.000000 8.492275 4.256872 3.419784 4.999235 6.874732 5.423780 1.259081 3.677161 1.423827 1.405342 2.482408 3.698724 4.791467 4.718059 5.560995 0.000000 7.757550 2.392188 2.963688 3.103768 6.230926 5.571875 3.629228 3.666781 1.397665 2.727304 2.487002 3.097646 3.577048 3.840730 5.183701 2.466526 0.000000 9.098393 1.395603 4.200526 4.243469 7.538496 6.888844 4.120275 2.445762 2.410070 2.388744 3.749617 4.407624 4.905189 5.151708 6.514138 2.861308 1.366629 0.000000 10.135901 2.443955 4.963274 5.563878 8.495464 7.536867 3.693465 1.258151 2.887568 1.429875 4.358914 5.257412 6.014996 6.134021 7.355265 2.561858 2.487494 1.466646 0.000000 2.811571 9.630885 4.891994 5.660783 1.485447 2.811947 7.916044 11.044257 7.043144 9.267697 5.646937 5.309364 4.487573 3.776597 2.464948 7.997987 7.582708 8.913360 9.809382 0.000000 1.887952 10.220488 5.887045 5.913288 2.440756 3.948103 8.978143 11.885478 7.896869 10.213744 6.519537 5.851380 4.876251 4.578754 3.509993 8.970356 8.291764 9.630516 10.649431 1.520020 0.000000 6.299734 5.724578 2.118512 4.198938 4.800670 3.037165 2.261972 6.003044 2.068026 3.846384 1.100633 2.227047 3.307884 3.060879 3.407443 2.452543 3.357866 4.477004 4.786514 5.735088 6.730794 0.000000 4.533758 6.345269 3.070489 3.340999 4.226072 2.852368 4.299820 7.327726 3.357479 5.482618 2.179496 1.100972 2.177683 2.909084 3.066739 4.245056 4.111930 5.389696 6.098814 4.999010 5.514299 2.351197 0.000000 5.649898 4.838405 3.280568 2.491352 5.253484 4.343195 4.269846 6.094414 2.645884 4.653697 2.224901 1.100725 2.187702 3.347453 4.189776 3.741844 2.896523 4.048485 4.925496 6.299187 6.698312 2.919328 1.790088 0.000000 3.208512 6.482977 3.358191 2.127859 3.062946 3.299764 6.160333 8.270872 4.498046 6.843599 3.408834 2.222003 1.105938 2.230914 2.630898 5.778866 4.633070 5.941597 7.063141 4.037850 4.127789 4.081056 2.409715 2.770017 0.000000 4.867153 5.914429 2.083232 2.650550 2.440490 3.314173 5.868770 7.636882 4.170291 6.333946 3.294512 3.368650 2.231932 1.101633 2.170140 5.391512 4.199041 5.396753 6.479342 3.925705 4.656681 4.024459 3.961783 4.168100 2.783461 0.000000 5.125392 5.036739 3.638672 0.989624 4.259627 5.024290 6.687440 7.400814 4.477854 6.583601 4.016917 3.303630 2.037225 2.819616 4.033386 5.901442 3.910797 4.955775 6.335395 5.565271 5.665035 5.038700 4.113954 3.433393 2.356651 2.622633 0.000000 7.057210 2.664652 2.832517 2.098763 5.643986 5.345877 4.488107 4.596187 2.125458 3.822351 2.639892 2.818695 2.865991 3.307184 4.759284 3.428639 1.096418 2.160947 3.493653 7.034456 7.605313 3.691187 3.915367 2.643831 3.880096 3.532408 2.845075 0.000000 10.543355 4.508376 5.332353 6.725233 8.870014 7.431167 2.524625 2.533485 3.285922 1.025484 4.531760 5.672848 6.745884 6.681948 7.579373 2.060935 3.752735 3.320654 2.089670 10.012854 11.017401 4.459354 6.226021 5.517967 7.755301 7.235849 7.596932 4.847497 0.000000 3.798833 10.210254 5.412286 6.424070 2.088301 3.516230 8.488799 11.585718 7.688719 9.833383 6.342499 6.194179 5.336942 4.402528 3.158191 8.592097 8.218026 9.508292 10.374870 1.105547 2.159896 6.400415 5.952929 7.215351 4.993920 4.364592 6.264280 7.692757 10.551850 0.000000 2.990640 9.820715 4.918668 5.983607 2.124953 2.320131 7.492436 10.997715 6.912710 9.067762 5.461848 5.164469 4.652808 3.999392 2.502968 7.732261 7.632333 8.975204 9.751103 1.103579 2.195992 5.352859 4.662250 6.176690 4.237960 4.409401 6.057646 7.206527 9.742453 1.806737 0.000000 2.433433 11.298279 6.865906 6.985865 3.410963 4.666810 9.798415 12.901090 8.865835 11.160366 7.454291 6.788524 5.910859 5.611438 4.427454 9.880649 9.328303 10.675953 11.657718 2.173968 1.100739 7.567383 6.341400 7.634569 5.129353 5.720598 6.747823 8.670611 11.930269 2.514533 2.568288 0.000000 2.426476 10.113821 6.088477 5.794011 2.654588 4.613734 9.448851 11.982424 8.142374 10.474253 6.854616 6.177557 4.986470 4.698961 3.909361 9.308833 8.363876 9.660300 10.774482 2.186930 1.099301 7.214340 6.015580 6.967567 4.254857 4.535889 5.370133 7.579671 11.329758 2.555203 3.115417 1.812253 0.000000 C11H12ClFN2O6 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 0 310.57890319999984 AuxInfo=1/0/N:21,20,12,17,18,13,11,14,19,15,16,1,2,10,9,4,8,6,7,5,3/CRV:4.3,5.3,9.3,10.3,11.3,17.1,18.1,19.1/rA:33ClFOOOO1O1O1NNCCCCC3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;;;;s3s9;s11;s4s12;s3s13;s5s6s14;s7s9s10;s9;s2s17;s8s10s18;s5;s1s20;s11;s12;s12;s13;s14;s4;s17;s10;s20;s20;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7025068 0.1155218 0.1072936 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= 11935 NPrTT= 61202 LenC2= 9868 LenP2D= 31401. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.74D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 224 225 225 225 225 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1545.35206423454 -1544.76267395761 0.589390276924 -1545.39422178159 -0.631547823978 -1545.75570417915 -0.361482397557 -1545.76938529544 -0.013681116295 -1545.77699952344 -0.007614227997 -1545.77814615071 -0.001146627267 -1545.77843760011 -0.000291449404 -1545.77848632907 -0.000048728963 -1545.77849360361 -0.000007274535 -1545.77846892415 0.000024679454 -1545.77846685064 0.000002073519 -1545.77846977430 -0.000002923668 -1545.77846973776 0.000000036548 -1545.77846984472 -0.000000106962 -1545.77846985811 -0.000000013393 -1545.77846985860 -0.000000000493 -1545.77846985872 -0.000000000114 -1545.77846985876 -0.000000000045 -1545.77846986 19 1.539819870413e+03 -7.355819760896e+03 2.412087299970e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654846. IVT= 197608 IEndB= 197608 NGot= 939524096 MDV= 507043583 LenX= 507043583 LenY= 506984578 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= 29403 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439467257. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 3.99D+02 1.32D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.72D+02 2.63D+00. 99 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 8.31D-01 9.00D-02. 99 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 8.50D-04 3.35D-03. 89 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 3.21D-07 4.83D-05. 16 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.30D-11 5.08D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 4.47D-15 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 504 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.772 -6.705 147.483 -5.469 -7.511 109.787 379.734 -34.329 297.707 -2.311 -34.659 197.797 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2640.700S 2018-03-13T00:46:27.000+01:00 -100.71651 -24.28672 -18.84186 -18.80484 -18.79991 -18.79577 -18.76120 -18.75805 -14.08329 -14.06418 -10.05970 -10.05936 -10.03180 -10.01424 -10.00404 -10.00086 -9.99735 -9.99728 -9.99161 -9.97544 -9.93580 -9.19508 -7.02095 -7.00727 -7.00690 -1.11787 -1.04290 -1.00332 -0.98767 -0.96965 -0.96790 -0.96307 -0.91020 -0.86441 -0.80387 -0.75124 -0.74919 -0.72776 -0.70405 -0.64637 -0.64115 -0.61129 -0.58678 -0.57673 -0.54401 -0.53925 -0.53046 -0.50984 -0.49192 -0.48191 -0.47167 -0.46689 -0.45244 -0.44724 -0.43984 -0.43603 -0.43025 -0.42029 -0.40998 -0.40123 -0.39805 -0.38932 -0.38132 -0.37433 -0.37359 -0.36394 -0.35793 -0.35663 -0.33666 -0.33422 -0.32482 -0.32047 -0.30964 -0.29579 -0.28320 -0.27937 -0.27236 -0.26847 -0.25506 -0.25392 -0.24002 -0.22470 -0.21711 -0.08822 -0.08318 -0.05962 -0.04634 0.00255 0.01805 0.02345 0.03330 0.05596 0.06117 0.06727 0.07209 0.07538 0.07879 0.09235 0.09526 0.10822 0.11047 0.11217 0.12528 0.13107 0.13587 0.13709 0.14725 0.15659 0.16984 0.17296 0.18119 0.19903 0.19996 0.21387 0.21747 0.22657 0.23004 0.23520 0.24429 0.25130 0.25584 0.26256 0.26761 0.27316 0.28364 0.28744 0.28975 0.29826 0.31098 0.31589 0.32441 0.32552 0.33509 0.34584 0.34980 0.35279 0.37339 0.37485 0.38482 0.39188 0.40525 0.41925 0.42523 0.43372 0.44622 0.45845 0.46003 0.46183 0.47161 0.49127 0.50558 0.51130 0.53071 0.53982 0.54783 0.56778 0.58808 0.62041 0.63045 0.64811 0.67237 0.67438 0.69358 0.70088 0.71703 0.72751 0.73316 0.75121 0.75872 0.77804 0.77899 0.79102 0.79559 0.80160 0.81508 0.82455 0.83805 0.84663 0.86481 0.87378 0.87630 0.89791 0.91435 0.92622 0.93233 0.94456 0.95867 0.97190 0.98072 1.00592 1.01503 1.01868 1.02456 1.05130 1.07311 1.08333 1.08496 1.10477 1.12082 1.13468 1.17078 1.18413 1.19729 1.21262 1.22279 1.30988 1.36417 1.36806 1.42182 1.51156 1.62799 1.65442 1.68544 1.70568 1.72500 1.78893 1.93740 5.87750 5.89495 5.90821 8.63367 22.26597 22.33924 22.37872 22.42835 22.46885 22.51026 22.54168 22.55180 22.58064 22.62755 22.66347 31.43936 31.45914 41.45423 41.48134 41.51432 41.52878 41.53131 41.54812 52.98091 217.50615 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 Cl F O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.055659 -0.167474 -0.230762 -0.460922 -0.265136 -0.209464 -0.253699 -0.220020 -0.175578 -0.414584 -0.045554 -0.512629 -0.143364 -0.186956 0.264509 0.240816 -0.175232 0.160377 0.111061 -0.250632 -0.544851 0.295802 0.278983 0.276459 0.265279 0.281712 0.360164 0.346384 0.367445 0.242352 0.272238 0.269673 0.279262 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 Cl F O O O O O O N N C C C C C C C C C C C -0.055659 -0.167474 -0.230762 -0.100757 -0.265136 -0.209464 -0.253699 -0.220020 -0.175578 -0.047139 0.250248 0.042813 0.121915 0.094756 0.264509 0.240816 0.171152 0.160377 0.111061 0.263958 0.004084 0.00000 3.97000333e+00 7.81949105e-01 -3.56112289e-01 2.29772032e+02 -6.70468558e+00 1.47483216e+02 -5.46888185e+00 -7.51117982e+00 1.09787491e+02 -12.7144 -0.0020 -0.0015 -0.0011 3.3241 4.1288 14.7012 25.0688 32.5444 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 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 14.4427 24.9057 32.4846 42.6473 56.8315 56.9604 104.7762 114.3688 132.5105 157.1840 170.0556 179.5077 220.9213 232.7268 258.5686 287.4991 304.4990 310.1095 318.1178 343.9879 348.0413 379.1180 385.6830 411.4168 453.7005 457.9131 488.0489 537.4472 607.4275 615.3136 663.6056 676.2934 688.2847 698.7502 711.6443 718.3898 744.1304 769.2260 775.2649 805.9877 817.6166 876.1877 888.4443 892.9239 917.6052 938.1728 944.2150 956.3629 995.5435 1015.0635 1034.6648 1048.9521 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