Gaussian 09 GINC-KIMIK2032 CBGUSER 000127305 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 472.0245987999997 0 1 AuxInfo=1/0/N:18,19,20,21,24,14,22,23,13,15,16,17,2,3,4,5,6,7,8,9,10,1,12,11/E:(1,2)(3,4)(10,11,12)(13,14,15,16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,24.1/rA:31IFFFFFFFFFO1NCC3CCCC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;;;;s13;s2s3s4s13;s5s6s7s13;s8s9s10s13;s14;s14;s18;s19;s12s20s21;s11s12;s1s23;s18;s19;s20;s21;s12;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8730.inp" -scrdir="/scratch/" chk=000127305.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000127305 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 31 127 19 19 19 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 1 1 1 1 1 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 13 14 14 18 18 19 19 20 20 21 21 23 24 24 24 15 15 15 16 16 16 17 17 17 23 22 23 29 14 15 16 17 18 19 20 25 21 26 22 27 22 28 24 30 31 2.1141 1.3506 1.354 1.3531 1.3532 1.354 1.3506 1.3547 1.3524 1.3525 1.2284 1.3952 1.4024 1.0178 1.5477 1.5448 1.5448 1.55 1.3674 1.3677 1.395 1.0823 1.3949 1.0802 1.3949 1.0872 1.395 1.081 1.5155 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 14 14 14 15 15 16 13 13 18 2 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 14 14 20 14 14 21 18 18 22 19 19 22 12 12 20 11 11 12 1 1 1 23 23 30 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 29 29 15 16 17 16 17 17 18 19 19 3 4 13 4 13 13 6 7 13 7 13 13 9 10 13 10 13 13 20 25 25 21 26 26 22 27 27 22 28 28 20 21 21 12 24 24 23 30 31 30 31 31 128.1529 115.091 116.7558 109.7045 109.7241 113.055 109.8351 107.2273 107.2172 117.9624 117.9488 124.0888 106.5726 107.4011 112.7791 107.0889 111.3851 111.2994 107.0885 107.3943 111.303 106.5658 111.3813 112.7923 106.5782 106.5757 111.5012 107.9142 111.9729 111.9785 117.9584 124.2471 117.7942 117.9573 126.0725 115.9701 120.0051 119.2345 120.7604 119.999 115.7279 124.2731 119.9943 120.0143 119.9914 126.8431 120.5427 112.6115 107.5097 111.5622 111.607 110.507 108.4287 107.2057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 29 29 22 22 29 29 15 15 16 16 17 17 14 14 14 16 16 16 17 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 13 13 19 19 13 13 18 18 14 14 25 25 14 14 26 26 18 18 27 27 19 19 28 28 11 11 11 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 23 23 23 23 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 20 21 20 21 11 24 11 24 18 19 18 19 18 19 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 20 25 20 25 21 26 21 26 22 27 22 27 22 28 22 28 12 21 12 21 12 20 12 20 1 30 31 1 30 31 179.9967 -0.007 0.2209 -179.7827 -0.6091 179.9946 179.1635 -0.2328 -59.997 120.0193 60.7525 -119.2312 -179.6219 0.3944 59.9986 179.779 -60.789 -60.6837 59.0967 178.5287 -176.8699 -57.0896 62.3425 59.9993 179.4306 -60.7914 -179.3303 -59.8989 59.8791 -63.1376 56.2937 176.0717 60.0008 179.317 -59.3159 -61.038 58.2782 179.6452 -178.9428 -59.6266 61.7405 -179.972 -0.1905 0.0106 179.7922 179.9761 -0.1687 -0.0065 179.8487 -0.0124 179.9575 -179.8082 0.1617 0.0041 -179.9885 -179.8657 0.1417 -179.9932 0.0105 0.0374 -179.9589 179.9973 -0.0063 -0.0107 179.9856 -87.2577 150.7747 33.5477 92.1813 -29.7863 -147.0132 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 186 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 31 31 31 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= 12403 NPrTT= 65130 LenC2= 10483 LenP2D= 33752. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 4.12D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00305 0.00450 0.00595 0.01628 0.01722 0.01796 0.01901 0.01935 0.02084 0.02154 0.02159 0.02222 0.02286 0.02370 0.02492 0.02523 0.03402 0.05189 0.06128 0.06394 0.06765 0.06927 0.07813 0.08038 0.08330 0.08690 0.08976 0.09918 0.12440 0.15395 0.15712 0.15859 0.15999 0.16015 0.16052 0.16300 0.16763 0.18354 0.21551 0.22114 0.22518 0.22721 0.23648 0.23995 0.24722 0.24850 0.25133 0.25239 0.25594 0.26223 0.26608 0.26938 0.27120 0.28056 0.29380 0.29707 0.30629 0.34008 0.34197 0.34609 0.35165 0.35541 0.35754 0.36442 0.36757 0.42215 0.43062 0.43518 0.44285 0.45052 0.45532 0.46371 0.46786 0.49010 0.50314 0.50864 0.52242 0.53781 0.54277 0.54326 0.54413 0.54480 0.54719 0.54791 0.61809 0.90535 RFO step: Lambda=-2.82275586D-07. 1 2 0.00091667 0.00000056 0.00000048 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 4.21048 2.65141 2.65933 2.65377 2.64811 2.64916 2.66890 2.65672 2.64892 2.66455 2.39648 2.68357 2.60898 1.94180 2.93772 2.99322 2.99599 2.98143 2.68908 2.67993 2.65009 2.06172 2.66117 2.06030 2.68094 2.07217 2.67809 2.06183 2.89691 2.08001 2.07910 2.23468 2.03059 2.01792 1.94732 1.89599 1.96709 1.90270 1.87102 1.87767 2.07808 2.14526 2.05791 1.85359 1.85734 1.97839 1.87699 1.96021 1.93094 1.86504 1.86774 1.94162 1.86115 1.98840 1.93366 1.84767 1.86722 1.97233 1.86841 1.97074 1.93072 2.10933 2.11345 2.06040 2.12227 2.12381 2.03710 2.10730 2.07937 2.09649 2.09228 2.10016 2.09073 2.05243 2.15375 2.07698 2.18869 2.02472 2.06975 2.07543 1.83228 1.83408 1.90352 1.90190 1.91126 -3.12613 0.00873 0.01709 -3.13124 -0.00242 3.13255 3.13757 -0.01065 -1.06454 2.14538 1.03342 -2.03985 3.11247 0.03920 0.79124 2.89226 -1.29343 -1.30276 0.79825 2.89575 2.95271 -1.22946 0.86804 0.73116 2.84056 -1.34420 2.85659 -1.31720 0.78123 -1.40315 0.70625 2.80468 0.91079 3.00739 -1.18228 -1.23852 0.85808 2.95159 3.00046 -1.18613 0.90738 -3.10167 0.03561 -0.02499 3.11230 3.09865 -0.04001 0.02464 -3.11401 0.00989 -3.13910 -3.12752 0.00667 -0.00898 3.13684 3.12982 -0.00755 3.14155 0.00639 0.00743 -3.12773 3.14155 -0.00687 -0.00424 3.13052 -3.10979 1.07515 -1.01047 0.03781 -2.06043 2.13713 -0.00004 -0.00008 -0.00002 0.00006 -0.00003 -0.00004 0.00007 -0.00009 0.00007 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00011 0.00001 -0.00005 0.00004 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00002 0.00000 -0.00008 -0.00005 0.00005 0.00006 0.00008 -0.00012 0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00007 -0.00001 -0.00003 -0.00002 0.00000 0.00007 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00007 -0.00004 -0.00003 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00004 0.00001 0.00003 -0.00003 -0.00006 -0.00004 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00005 0.00004 -0.00002 -0.00001 0.00004 -0.00004 -0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00015 0.00018 0.00001 -0.00005 0.00010 0.00011 -0.00012 0.00010 -0.00002 0.00000 0.00007 0.00004 -0.00006 0.00000 -0.00007 -0.00013 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00010 -0.00004 0.00007 0.00010 -0.00010 0.00000 0.00001 -0.00004 -0.00012 -0.00005 0.00011 0.00010 -0.00014 0.00010 0.00004 -0.00006 -0.00001 -0.00004 0.00002 0.00001 0.00007 -0.00004 -0.00003 0.00007 0.00006 -0.00005 -0.00001 -0.00010 -0.00007 -0.00004 0.00014 0.00014 -0.00008 -0.00001 -0.00001 0.00002 -0.00003 -0.00004 0.00007 -0.00003 0.00001 0.00002 -0.00001 0.00007 -0.00006 -0.00006 0.00001 0.00004 0.00010 -0.00005 -0.00004 -0.00021 0.00022 -0.00001 0.00002 0.00006 -0.00008 0.00009 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-0.00025 -0.00011 0.00012 0.00033 0.00020 -0.00024 -0.00036 -0.00023 -0.00017 0.00035 0.00041 0.00000 0.00006 0.00012 0.00019 -0.00021 0.00006 -0.00027 0.00000 0.00002 0.00014 -0.00005 0.00007 0.00010 -0.00004 -0.00017 -0.00030 0.00180 0.00160 0.00178 0.00180 0.00160 0.00178 4.21014 2.65122 2.65927 2.65384 2.64802 2.64906 2.66899 2.65655 2.64901 2.66452 2.39640 2.68355 2.60899 1.94176 2.93750 2.99320 2.99579 2.98149 2.68899 2.67990 2.65008 2.06174 2.66115 2.06031 2.68093 2.07216 2.67810 2.06181 2.89690 2.07999 2.07908 2.23476 2.03056 2.01787 1.94720 1.89576 1.96688 1.90259 1.87142 1.87797 2.07814 2.14504 2.05803 1.85343 1.85747 1.97828 1.87705 1.96031 1.93092 1.86519 1.86771 1.94155 1.86117 1.98857 1.93342 1.84770 1.86704 1.97226 1.86855 1.97094 1.93060 2.10923 2.11348 2.06047 2.12222 2.12383 2.03713 2.10734 2.07934 2.09648 2.09226 2.10008 2.09084 2.05243 2.15375 2.07699 2.18886 2.02469 2.06962 2.07535 1.83244 1.83411 1.90356 1.90190 1.91109 -3.12592 0.00880 0.01700 -3.13146 -0.00250 3.13247 3.13778 -0.01044 -1.06521 2.14529 1.03238 -2.04031 3.11151 0.03883 0.79152 2.89231 -1.29323 -1.30205 0.79875 2.89639 2.95292 -1.22947 0.86817 0.72993 2.83960 -1.34519 2.85500 -1.31852 0.77988 -1.40416 0.70550 2.80390 0.91076 3.00750 -1.18195 -1.23854 0.85819 2.95194 3.00021 -1.18624 0.90751 -3.10135 0.03581 -0.02523 3.11193 3.09842 -0.04017 0.02499 -3.11360 0.00989 -3.13904 -3.12741 0.00685 -0.00919 3.13690 3.12955 -0.00755 3.14157 0.00653 0.00738 -3.12765 -3.14153 -0.00691 -0.00441 3.13022 -3.10799 1.07675 -1.00869 0.03962 -2.05883 2.13891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000032 0.003833 0.000917 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.456957e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 4 5 6 7 8 9 10 11 12 12 12 13 13 13 13 14 14 18 18 19 19 20 20 21 21 23 24 24 24 15 15 15 16 16 16 17 17 17 23 22 23 29 14 15 16 17 18 19 20 25 21 26 22 27 22 28 24 30 31 2.2281 1.4031 1.4073 1.4043 1.4013 1.4019 1.4123 1.4059 1.4017 1.41 1.2682 1.4201 1.3806 1.0276 1.5546 1.5839 1.5854 1.5777 1.423 1.4182 1.4024 1.091 1.4082 1.0903 1.4187 1.0965 1.4172 1.0911 1.533 1.1007 1.1002 -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 = 0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 23 14 14 14 15 15 16 13 13 18 2 2 2 3 3 4 5 5 5 6 6 7 8 8 8 9 9 10 14 14 20 14 14 21 18 18 22 19 19 22 12 12 20 11 11 12 1 1 1 23 23 30 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 23 29 29 15 16 17 16 17 17 18 19 19 3 4 13 4 13 13 6 7 13 7 13 13 9 10 13 10 13 13 20 25 25 21 26 26 22 27 27 22 28 28 20 21 21 12 24 24 23 30 31 30 31 31 128.0375 116.3444 115.6181 111.5734 108.632 112.706 109.0168 107.2014 107.5828 119.0654 122.9141 117.9094 106.2028 106.4178 113.3533 107.5436 112.3118 110.6345 106.8588 107.0138 111.2465 106.6361 113.927 110.7906 105.8635 106.984 113.0064 107.0517 112.9154 110.6219 120.8557 121.0916 118.0523 121.5972 121.6851 116.7174 120.7396 119.1393 120.1197 119.8791 120.3304 119.79 117.5958 123.4009 119.0022 125.4029 116.0079 118.5882 118.9131 104.9821 105.0851 109.0634 108.971 109.5069 -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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 23 23 29 29 22 22 29 29 15 15 16 16 17 17 14 14 14 16 16 16 17 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 13 13 19 19 13 13 18 18 14 14 25 25 14 14 26 26 18 18 27 27 19 19 28 28 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 22 22 22 22 23 23 23 23 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 20 21 20 21 11 24 11 24 18 19 18 19 18 19 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 8 9 10 8 9 10 8 9 10 20 25 20 25 21 26 21 26 22 27 22 27 22 28 22 28 12 21 12 21 12 20 12 20 1 30 31 1 30 -179.1138 0.5001 0.979 -179.4071 -0.1384 179.482 179.7693 -0.6103 -60.9937 122.9213 59.2103 -116.8746 178.3311 2.2462 45.3348 165.714 -74.1078 -74.6429 45.7363 165.9145 169.1779 -70.443 49.7352 41.8924 162.7519 -77.0171 163.6707 -75.4698 44.7612 -80.3943 40.4651 160.6961 52.1846 172.3108 -67.7398 -70.9621 49.1642 169.1135 171.9137 -67.9601 51.9893 -177.7127 2.0404 -1.4317 178.3214 177.5394 -2.2922 1.4118 -178.4198 0.5665 -179.8574 -179.1939 0.3821 -0.5143 179.7279 179.3253 -0.4325 179.9977 0.3662 0.4258 -179.2057 -180.0023 -0.3935 -0.2431 179.3657 -178.1778 61.6015 -57.8956 2.1665 -118.0542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 472.0245987999997 AuxInfo=1/0/N:18,19,20,21,24,14,22,23,13,15,16,17,2,3,4,5,6,7,8,9,10,1,12,11/E:(1,2)(3,4)(10,11,12)(13,14,15,16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,24.1/rA:31IFFFFFFFFFO1NCC3CCCC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;;;;s13;s2s3s4s13;s5s6s7s13;s8s9s10s13;s14;s14;s18;s19;s12s20s21;s11s12;s1s23;s18;s19;s20;s21;s12;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.155420 0.000000 10.622442 2.168118 0.000000 8.781389 2.179014 2.177404 0.000000 9.802927 4.188279 4.144240 4.781746 0.000000 11.102724 3.426457 2.600738 4.144738 2.177446 0.000000 9.738086 2.674873 3.401922 4.187404 2.178925 2.168013 0.000000 9.034239 4.142406 3.320479 2.577798 4.139257 4.078860 4.797302 0.000000 10.810781 4.094388 2.498743 3.362499 3.395676 2.505210 4.098742 2.170192 0.000000 9.500054 4.801927 4.088352 4.129048 2.604457 3.322320 4.159767 2.170223 2.187092 0.000000 3.561609 7.771209 8.745933 7.178076 7.165445 8.740357 7.782553 6.541451 8.232322 6.531747 0.000000 3.630387 6.270002 7.697410 6.259681 6.246429 7.697286 6.283037 6.365293 7.762924 6.362013 2.354016 0.000000 8.888711 2.413755 2.396932 2.394986 2.395062 2.396890 2.413908 2.403554 2.408355 2.408501 6.632749 5.676456 0.000000 7.393878 2.926611 3.733927 2.909223 2.902112 3.734100 2.934657 2.976283 3.776177 2.977553 5.207663 4.128780 1.547676 0.000000 9.284260 1.350598 1.354028 1.353115 3.731142 2.903574 2.926681 2.869678 2.849910 3.710778 7.494817 6.365983 1.544817 2.528640 0.000000 9.816329 2.933997 2.896011 3.730945 1.353153 1.354049 1.350566 3.708676 2.862764 2.883622 7.493095 6.365876 1.544811 2.528940 2.528322 0.000000 9.494632 3.716020 2.826853 2.876689 2.884557 2.818903 3.715549 1.354724 1.352392 1.352475 6.886433 6.443243 1.550011 2.583939 2.491447 2.491281 0.000000 6.992680 2.775068 4.287797 3.491595 3.490649 4.297197 2.792527 4.257227 4.899909 4.264987 5.340560 3.690897 2.499931 1.367387 3.026487 3.033522 3.841146 0.000000 6.782522 4.174387 4.692151 3.566807 3.550807 4.683757 4.178427 2.805142 4.152304 2.793358 4.178723 3.691023 2.500020 1.367706 3.560161 3.554527 2.804206 2.415938 0.000000 5.731956 4.008107 5.627461 4.532765 4.527252 5.634468 4.025015 5.176427 6.125912 5.181146 4.382462 2.416245 3.781792 2.367313 4.320502 4.325241 4.949740 1.394953 2.789724 0.000000 5.473608 5.078371 5.941338 4.590932 4.573869 5.934598 5.085537 4.066914 5.546094 4.056715 2.854130 2.416525 3.781880 2.367556 4.709778 4.705391 4.196306 2.789841 1.394935 2.416047 0.000000 4.835864 5.010978 6.334544 4.998909 4.986514 6.334474 5.023359 5.099427 6.395562 5.096962 3.003010 1.395175 4.281281 2.733605 5.017833 5.017789 5.091989 2.416184 2.416131 1.394945 1.394987 0.000000 2.948582 7.466458 8.715502 7.170535 7.153821 8.711223 7.477158 6.929976 8.507251 6.921907 1.228357 1.402380 6.635229 5.115555 7.405206 7.402572 7.157246 4.929224 4.355503 3.754355 2.961175 2.516062 0.000000 2.114086 8.657123 10.066348 8.494179 8.478445 10.063874 8.669290 8.420486 9.986946 8.414085 2.387000 2.428542 8.033262 6.492804 8.733599 8.732054 8.640862 6.118112 5.836759 4.812052 4.448895 3.786286 1.515532 0.000000 7.749223 2.240225 4.041994 3.628038 3.630760 4.057700 2.260351 4.821491 5.097965 4.832914 6.361077 4.541703 2.743135 2.169522 2.919581 2.929700 4.260050 1.082304 3.410918 2.127269 3.871564 3.381505 5.855562 6.936661 0.000000 7.378595 4.760723 4.810176 3.776787 3.760734 4.796585 4.761464 2.230183 3.756269 2.206844 4.510928 4.520731 2.773467 2.185690 3.876913 3.868974 2.441586 3.419896 1.080196 3.867995 2.105310 3.366071 4.945930 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10 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03556 0.95840 1.02950 1.06581 0.74185 0.78275 0.82291 0.33915 0.03006 0.03001 0.02005 1.13097 0.86124 1.02943 0.90220 1.40599 1.11610 1.41794 0.47939 0.29222 0.48522 1.13098 0.86123 1.03123 0.89870 1.10701 1.41519 1.41490 0.28519 0.48168 0.47678 1.13098 0.86122 1.03200 0.89712 1.36837 1.38816 1.17880 0.45523 0.46399 0.32973 1.13098 0.86122 1.03188 0.89706 1.38972 1.33977 1.20602 0.46857 0.43535 0.34617 1.13098 0.86123 1.03124 0.89873 1.10385 1.41084 1.42235 0.28277 0.48348 0.47750 1.13097 0.86124 1.02946 0.90199 1.40881 1.12630 1.40489 0.48063 0.29918 0.47699 1.13097 0.86122 1.03009 0.90318 1.37231 1.36322 1.20192 0.45527 0.44739 0.34793 1.13098 0.86121 1.03132 0.90263 1.10583 1.42080 1.40904 0.28015 0.47072 0.48321 1.13097 0.86122 1.03016 0.90334 1.38882 1.30126 1.24741 0.46717 0.40710 0.37448 1.13247 0.85921 0.97399 0.84919 1.32639 1.05938 1.01496 0.41902 0.19767 0.35904 1.15912 0.83111 0.82463 0.73685 0.97877 0.99110 1.16336 0.11280 0.16147 0.47698 1.17420 0.81374 0.71776 0.67393 0.93375 0.85577 0.85742 0.12884 0.12330 0.08160 1.17423 0.81376 0.74648 0.35089 0.83395 0.95922 0.86071 -0.17917 -0.29997 0.22595 1.17463 0.81383 0.81463 0.22441 0.74817 0.77585 0.84682 0.07044 0.08462 0.08764 1.17463 0.81383 0.81475 0.22461 0.76219 0.74663 0.86187 0.07103 0.08324 0.08912 1.17462 0.81377 0.81089 0.24699 0.74749 0.89406 0.73127 0.07551 0.10039 0.08374 1.17428 0.81396 0.75233 0.53410 0.94406 0.95158 0.76765 0.01956 0.12543 0.19963 1.17430 0.81386 0.75188 0.57979 0.94223 0.95830 0.75639 0.04470 0.14792 0.21108 1.17428 0.81402 0.74379 0.57185 0.93067 0.92674 0.79813 0.16687 0.14162 0.25418 1.17428 0.81393 0.74925 0.57221 0.94362 0.94538 0.76528 0.10544 0.13057 0.22646 1.17433 0.81399 0.76954 0.26773 0.82931 0.96954 0.80817 -0.10797 -0.22371 0.17982 1.17449 0.81416 0.78953 0.21685 0.89075 0.85965 0.75460 0.02405 0.03860 0.16121 1.17429 0.81416 0.71089 0.92035 0.88686 0.96005 0.82192 0.16520 0.31705 0.17840 0.51541 0.20127 0.51909 0.21815 0.51859 0.24225 0.50946 0.17213 0.49836 0.18147 0.51223 0.20855 0.50428 0.16106 -3.6237 -3.5880 -1.7733 5.3990 -152.0348 -147.6252 -152.3715 14.5075 9.0125 2.0016 -1.3577 3.0520 -1.6943 14.5075 9.0125 2.0016 295.9015 10.5956 -50.3854 118.4101 -53.4650 -72.0287 91.3103 6.4342 -23.8247 -3.5168 -12805.4532 -1261.8171 -1165.5443 69.8094 704.3843 -105.7953 42.1655 353.8914 15.3874 -2406.3007 -2164.0019 -419.2414 6.2211 156.5701 -41.4165 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 0 472.0245987999997 AuxInfo=1/0/N:18,19,20,21,24,14,22,23,13,15,16,17,2,3,4,5,6,7,8,9,10,1,12,11/E:(1,2)(3,4)(10,11,12)(13,14,15,16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,24.1/rA:31IFFFFFFFFFO1NCC3CCCC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;;;;s13;s2s3s4s13;s5s6s7s13;s8s9s10s13;s14;s14;s18;s19;s12s20s21;s11s12;s1s23;s18;s19;s20;s21;s12;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.927687 0.000000 10.866041 2.247416 0.000000 9.766156 2.248217 2.268009 0.000000 8.948679 4.281865 4.243721 4.913004 0.000000 10.825947 3.980553 2.818659 4.318564 2.251312 0.000000 9.255914 2.754908 2.999702 4.206118 2.261975 2.256892 0.000000 9.834261 4.274515 3.802547 2.658853 4.348105 4.196938 4.931956 0.000000 11.279394 4.229529 2.686876 3.093833 3.892529 2.647419 4.169975 2.240254 0.000000 9.974685 4.936901 4.250257 4.192275 2.804448 3.013828 4.239305 2.263342 2.261015 0.000000 4.424023 7.796258 9.103285 7.687426 7.050619 8.835055 8.113601 6.713701 8.533322 6.917423 0.000000 3.353601 6.263635 7.925345 6.769295 6.014921 7.812976 6.578404 6.518904 8.006860 6.667789 2.354340 0.000000 8.980973 2.497873 2.486308 2.459413 2.467267 2.506312 2.469360 2.489864 2.485210 2.458516 6.821214 5.828418 0.000000 7.462191 2.912826 3.829857 3.130725 2.778304 3.800448 3.116620 2.982175 3.848549 3.084903 5.359248 4.276054 1.554572 0.000000 9.557026 1.403066 1.407259 1.404312 3.809315 3.170337 2.820064 3.069809 2.849501 3.797128 7.761476 6.584528 1.583943 2.595448 0.000000 9.435384 3.153000 2.856534 3.812004 1.401319 1.401876 1.412320 3.824016 3.042914 2.843992 7.618437 6.453529 1.585412 2.550505 2.580491 0.000000 9.946120 3.813042 3.055137 2.813785 3.149008 2.809172 3.784743 1.405875 1.401746 1.410017 7.141234 6.645634 1.577705 2.607549 2.544817 2.552233 0.000000 6.584171 2.790547 4.361842 3.850742 3.238288 4.459064 3.005451 4.348089 5.040461 4.394290 5.381785 3.724686 2.567291 1.422999 3.152633 3.076797 3.928687 0.000000 7.114862 4.200481 4.967330 3.875229 3.514805 4.761033 4.435944 2.852345 4.339510 3.053056 4.269069 3.768873 2.612238 1.418160 3.734594 3.648262 2.946557 2.434193 0.000000 5.183619 3.997931 5.734624 4.964154 4.228252 5.764413 4.264096 5.274470 6.286600 5.356320 4.388825 2.428136 3.867817 2.457341 4.472177 4.366086 5.063061 1.402367 2.806649 0.000000 5.843374 5.095048 6.217765 4.992208 4.452602 6.010156 5.380516 4.134344 5.746790 4.329699 2.913340 2.498162 3.908194 2.467190 4.910466 4.796263 4.352504 2.822824 1.408230 2.443502 0.000000 4.699438 5.019793 6.550905 5.462807 4.764956 6.447991 5.320072 5.203434 6.600364 5.347320 2.991512 1.420086 4.410662 2.857365 5.219993 5.099706 5.250991 2.452176 2.445392 1.418693 1.417183 0.000000 3.258400 7.463538 9.007543 7.696668 6.972203 8.816805 7.786180 7.114317 8.795209 7.290401 1.268162 1.380610 6.812019 5.272350 7.650425 7.508598 7.402673 4.959563 4.456527 3.751025 3.052455 2.517710 0.000000 2.228088 8.721337 10.397482 9.092166 8.314673 10.222536 9.046569 8.634852 10.308277 8.800306 2.379744 2.506309 8.260667 6.709618 9.037415 8.888360 8.918962 6.230395 5.974377 4.908638 4.576326 3.874156 1.532977 0.000000 7.122799 2.280631 4.003106 3.937639 3.350255 4.255907 2.387093 4.919330 5.207272 4.904172 6.402778 4.571623 2.774593 2.195156 2.996252 2.942003 4.317035 1.091018 3.436244 2.143829 3.913275 3.425571 5.878487 7.047576 0.000000 7.976682 4.790486 5.125752 3.989789 3.826469 4.819292 4.987599 2.224112 3.929111 2.492115 4.651658 4.628003 2.860876 2.196385 4.030938 3.953994 2.570312 3.439983 1.090263 3.895931 2.133620 3.410938 5.095134 6.627777 4.367434 0.000000 4.689462 4.421218 6.345145 5.713690 4.919281 6.440414 4.663304 6.305847 7.196115 6.360807 4.904878 2.645024 4.727152 3.443527 5.154849 5.046851 6.038899 2.160237 3.903103 1.096547 3.441163 2.185497 4.023630 4.896525 2.449407 4.992407 0.000000 5.905831 6.104952 7.107882 5.754873 5.259388 6.828535 6.394803 4.545691 6.342222 4.771342 2.202293 2.751375 4.784406 3.452987 5.819758 5.698854 4.955450 3.913877 2.173788 3.434083 1.091073 2.176068 2.773397 4.280071 5.004267 2.449600 4.346566 0.000000 2.672433 6.422406 8.253065 7.213531 6.415709 8.208374 6.732818 7.261808 8.616991 7.388322 3.223949 1.027556 6.309345 4.790898 6.941730 6.817261 7.296809 3.955224 4.535221 2.555574 3.388521 2.089884 2.046637 2.592638 4.611701 5.478838 2.321714 3.762439 0.000000 2.728351 9.460536 11.037245 9.833121 8.586877 10.606688 9.522037 9.163828 10.785275 9.109038 2.692379 3.202593 8.795464 7.266751 9.708062 9.308032 9.386007 6.846776 6.468009 5.558040 5.080110 4.494537 2.159574 1.100692 7.675785 7.051682 5.570154 4.683524 3.331427 0.000000 2.729615 9.217115 10.905167 9.418173 9.114670 10.925996 9.796257 8.975818 10.791111 9.363958 2.666001 3.227188 8.830687 7.289585 9.516234 9.601241 9.412016 6.886331 6.480095 5.599924 5.088092 4.519109 2.158027 1.100212 7.726604 7.057549 5.626081 4.675991 3.367235 1.797426 0.000000 0.4055821 0.0567561 0.0547381 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 246 246 246 246 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 12403 NPrTT= 65130 LenC2= 10364 LenP2D= 33076. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 4.70D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 246 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1499.43311259198 -1499.02249749804 0.410615093944 -1499.62854784869 -0.606050350654 -1499.67840480085 -0.049856952158 -1499.86741167512 -0.189006874266 -1499.89134295076 -0.023931275646 -1499.89668355663 -0.005340605867 -1499.89760258106 -0.000919024428 -1499.89765658901 -0.000054007953 -1499.89766200011 -0.000005411099 -1499.89766245030 -0.000000450192 -1499.89766246638 -0.000000016082 -1499.89766247142 -0.000000005038 -1499.89766247174 -0.000000000317 -1499.89766247176 -0.000000000025 -1499.89766247181 -0.000000000045 -1499.89766247 16 1.487777048962e+03 -8.285078888997e+03 2.923194504623e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306347. IVT= 216747 IEndB= 216747 NGot= 939524096 MDV= 406606230 LenX= 406606230 LenY= 406540764 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.42565415e+00 -1.41162778e+00 -6.97668974e-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 53 9 9 9 9 9 9 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.014821118 -0.006524867 0.019578795 -0.010153405 -0.046704041 -0.003169118 0.047034017 -0.000007199 0.008501156 -0.021100540 0.012792913 0.036791779 -0.016974093 0.021677987 -0.035234214 0.047753008 0.002170861 -0.002778455 -0.009501388 -0.046158522 -0.008378886 -0.016760245 0.018838702 0.040694301 0.042457756 0.010113313 0.001680199 -0.008847986 0.027291353 -0.037742702 0.013897738 0.044589788 0.004657815 -0.012033793 -0.002584751 -0.003295675 -0.009437932 -0.004005998 -0.001831191 0.067593729 0.015738379 0.006102806 -0.004689952 0.017653317 -0.020330890 -0.007584226 0.012190260 0.023643880 -0.007893148 -0.028890269 -0.000634724 -0.026345939 -0.030665802 -0.005444031 -0.035463549 0.014537834 -0.000406961 0.001811014 -0.013673095 -0.001564393 0.010314900 0.021717576 0.002960950 -0.010919234 0.010521131 0.001462008 -0.006969902 -0.038077134 -0.006932438 0.010148416 0.000679410 -0.024981444 0.003580433 -0.001500185 0.000098611 0.003606709 0.002250949 0.000504027 -0.003467768 -0.005467367 -0.000717534 -0.011551566 -0.000422959 -0.000592236 -0.004001085 -0.003271094 0.000033105 -0.004831300 -0.008322154 0.002016971 -0.004849551 0.003511663 0.005308489 0.067593729 0.019884326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1499.94420395290 -1499.94427101514 -0.000067062244 -1499.94427121096 -0.000000195818 -1499.94427143736 -0.000000226402 -1499.94427151760 -0.000000080242 -1499.94427155625 -0.000000038648 -1499.94427155666 -0.000000000410 -1499.94427155681 -0.000000000152 -1499.94427155677 0.000000000043 -1499.94427156 9 1.485612579346e+03 -8.155704169236e+03 2.859888292889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=541306347. IVT= 216747 IEndB= 216747 NGot= 939524096 MDV= 406606230 LenX= 406606230 LenY= 406540764 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= 32640 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 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 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 -24.342576 -24.341945 -24.341896 -24.341692 -24.339931 -24.339804 -24.339140 -24.339083 -24.337792 -18.779345 -14.079867 -10.201672 -10.199332 -10.198918 -10.051236 -10.049318 -9.992274 -9.980724 -9.971652 -9.945730 -9.944724 -9.944401 -9.934080 -1.238854 -1.230389 -1.229564 -1.156199 -1.155636 -1.154346 -1.150284 -1.150091 -1.149283 -0.992748 -0.903006 -0.850579 -0.804459 -0.740747 -0.717326 -0.708110 -0.684311 -0.683487 -0.645231 -0.628816 -0.612532 -0.602780 -0.580881 -0.576422 -0.565377 -0.554748 -0.552796 -0.548284 -0.546084 -0.534459 -0.532098 -0.524882 -0.495293 -0.464322 -0.454652 -0.439046 -0.438602 -0.434536 -0.432453 -0.429666 -0.426296 -0.424390 -0.420448 -0.417658 -0.410947 -0.402550 -0.400105 -0.397231 -0.394647 -0.390560 -0.389795 -0.385867 -0.382127 -0.380015 -0.377817 -0.376699 -0.375798 -0.374234 -0.365806 -0.357107 -0.352030 -0.337542 -0.305818 -0.270462 -0.262596 -0.256693 -0.242148 -0.236415 -0.104060 -0.096051 -0.072919 -0.047679 -0.035867 -0.030989 -0.028344 0.003385 0.008478 0.010655 0.014881 0.025597 0.026227 0.026559 0.030595 0.043166 0.057243 0.070428 0.072472 0.094632 0.117941 0.120001 0.126406 0.131204 0.136340 0.150017 0.154872 0.157739 0.164680 0.171076 0.178804 0.202404 0.209352 0.210663 0.226163 0.239317 0.240380 0.247064 0.254702 0.262551 0.273547 0.277378 0.281234 0.283589 0.292710 0.307454 0.318019 0.318327 0.322691 0.324590 0.336999 0.340950 0.360036 0.373139 0.382377 0.383678 0.386694 0.397190 0.409495 0.421782 0.436807 0.443051 0.454553 0.457727 0.472115 0.488009 0.492696 0.499029 0.526229 0.560375 0.571835 0.590817 0.608455 0.614147 0.625731 0.653943 0.673297 0.688938 0.696167 0.707244 0.723207 0.732774 0.736398 0.749293 0.758697 0.771127 0.775517 0.792226 0.802624 0.817324 0.824348 0.838368 0.843515 0.850415 0.877073 0.892802 0.903959 0.914094 0.917956 0.930910 0.937839 0.949690 0.954373 0.963447 0.972056 0.980602 0.994015 1.022201 1.035359 1.043452 1.051092 1.052547 1.072094 1.075996 1.088703 1.120867 1.128294 1.132659 1.140174 1.165565 1.177288 1.218542 1.221143 1.228734 1.260022 1.276596 1.319041 1.396108 1.420310 1.473133 1.653642 1.787210 1.832506 1.887794 1.908743 1.926343 1.957895 2.099679 2.126736 2.256405 12.754146 22.176911 22.318719 22.327151 22.345204 22.370701 22.525145 22.542387 22.546169 22.587191 22.657227 22.704271 22.757444 31.462805 41.504736 52.878779 52.897627 52.924899 52.935445 52.944628 52.957054 52.994946 53.006649 53.069506 37.165952 37.165817 37.166105 37.165973 37.165665 37.166014 37.165914 37.165930 37.165984 29.117260 22.044175 15.964738 15.965332 15.965253 15.955727 15.958107 15.956460 15.956944 15.955039 15.953756 15.953690 15.953793 15.953489 3.201604 3.314795 3.315242 3.817917 3.842255 3.845430 3.898122 3.894153 3.899267 2.454468 2.117646 1.710755 1.642594 1.438962 1.615312 1.565612 2.776538 2.819956 1.332966 2.119539 1.693376 1.788280 2.333163 2.198899 2.376960 2.360060 2.733888 2.328712 2.764114 2.565866 2.334706 1.573035 1.873714 1.625251 1.053202 2.434085 2.049349 2.433812 2.936456 2.658278 2.660570 3.113015 2.724240 3.116038 2.109329 3.150906 2.840101 1.579996 2.868515 2.485906 3.005499 3.264251 3.477429 3.207115 3.167104 3.208644 3.426273 3.292615 2.014005 1.137858 1.492620 1.579802 1.689100 0.808122 1.174913 0.583231 2.091815 1.651821 1.308692 1.818467 1.488772 2.322234 3.246411 3.128114 3.068846 3.275106 2.095721 2.635913 3.279576 1.869766 2.146046 1.091193 3.870674 3.591853 1.236835 2.020755 1.358382 1.758221 1.668305 1.955632 2.172373 1.937803 1.890860 1.201138 2.602115 2.134239 1.949438 1.714568 2.096251 1.327861 1.903962 1.733394 1.478084 1.675526 1.406842 1.336423 1.607617 1.593998 1.503089 1.745483 1.657656 1.740647 1.504915 1.842013 1.753425 1.870815 1.713029 2.153620 1.578776 1.738554 2.252039 2.466235 1.862730 1.800527 1.811871 1.963347 2.483228 1.624165 1.777328 2.258862 2.229728 1.929802 3.005860 2.316079 2.164714 2.180544 2.275295 2.096447 2.802955 3.195424 2.606791 2.263130 2.239914 2.214937 2.796875 2.426123 2.759393 2.847829 2.693860 2.085615 2.855070 1.989751 2.851461 2.585607 2.687263 2.871201 2.684489 3.195238 2.853079 2.925796 2.814745 2.497670 3.053118 2.968361 3.080807 3.319765 3.020135 3.212892 3.196071 3.321414 3.208634 3.321807 2.991293 3.092603 3.076682 3.182894 3.294323 2.667223 3.224825 3.502432 3.337895 3.503330 3.085156 3.300829 3.376535 3.327057 3.270116 3.296968 3.466065 3.627194 3.495219 3.510569 3.375715 3.020862 3.175718 3.083698 3.830415 3.177233 4.971894 6.350743 6.416724 6.429593 6.445665 6.489638 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03850 0.95865 1.03870 0.72069 1.07131 0.83875 0.34826 0.86450 0.01882 0.01858 0.02988 1.13103 0.86120 1.03268 0.91190 1.36448 1.14286 1.40324 0.46290 0.34066 0.48503 1.13104 0.86118 1.03448 0.90851 1.08741 1.40404 1.41508 0.30965 0.48496 0.48680 1.13104 0.86119 1.03457 0.90748 1.40208 1.32603 1.17957 0.48655 0.44054 0.35541 1.13104 0.86118 1.03443 0.90885 1.32694 1.39206 1.18851 0.44165 0.47898 0.35815 1.13104 0.86118 1.03443 0.90951 1.11042 1.39374 1.40342 0.31954 0.47946 0.47759 1.13103 0.86121 1.03198 0.91413 1.41067 1.08216 1.41577 0.49383 0.31154 0.49109 1.13104 0.86119 1.03277 0.91517 1.35924 1.30828 1.24062 0.45786 0.42759 0.39608 1.13104 0.86117 1.03423 0.91119 1.08848 1.41779 1.40152 0.30415 0.48084 0.48522 1.13104 0.86119 1.03328 0.91219 1.40040 1.33915 1.16721 0.48607 0.44547 0.35648 1.13255 0.85915 0.97697 0.86857 1.29293 1.03574 1.03898 0.43022 0.21394 0.38425 1.15913 0.83111 0.82639 0.73148 0.97039 1.00894 1.14606 0.13532 0.14171 0.47110 1.17433 0.81375 0.71862 0.70332 0.92057 0.83589 0.83569 0.09002 0.10200 0.07201 1.17431 0.81392 0.74025 0.42980 0.81884 0.93576 0.84877 -0.18409 -0.25451 0.23696 1.17487 0.81379 0.81305 0.29598 0.72196 0.73764 0.82122 0.07181 0.07817 0.08683 1.17487 0.81379 0.81311 0.29413 0.72273 0.73220 0.82605 0.06436 0.08326 0.08677 1.17484 0.81374 0.80831 0.32337 0.72378 0.86093 0.70127 0.07551 0.09686 0.07736 1.17436 0.81399 0.75437 0.55187 0.93268 0.93603 0.75208 0.02960 0.11383 0.21109 1.17438 0.81392 0.75258 0.59835 0.92441 0.94603 0.74455 0.03730 0.14688 0.22058 1.17432 0.81403 0.74512 0.58694 0.92267 0.92272 0.78811 0.15368 0.12974 0.25276 1.17433 0.81400 0.75005 0.57457 0.92971 0.93574 0.76461 0.08876 0.11451 0.23056 1.17440 0.81405 0.76727 0.32282 0.81142 0.96141 0.79690 -0.11148 -0.22923 0.19209 1.17454 0.81419 0.79345 0.22645 0.89116 0.85105 0.74140 0.06140 0.02294 0.14731 1.17446 0.81410 0.72543 0.88591 0.89474 0.73012 0.97876 0.18160 0.16236 0.29464 0.51290 0.21795 0.51501 0.23033 0.51354 0.24856 0.50431 0.18284 0.48419 0.21445 0.50234 0.17635 0.50237 0.17600 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 I F F F F F F F F F O N C C C C C C C C C C C C H H H H H H H 0.053366 -0.135982 -0.123148 -0.124466 -0.121787 -0.120346 -0.143410 -0.129841 -0.115640 -0.132468 -0.233291 -0.421630 -0.266207 0.439986 0.384684 0.388736 0.344004 -0.269897 -0.358979 -0.490087 -0.376837 0.500350 0.276126 -0.842102 0.269146 0.254661 0.237902 0.312851 0.301362 0.321310 0.321633 0.00000 -1.55895245e+00 -8.62594068e-01 -1.08950294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9625 -2.1925 -0.2769 4.5371 -150.1632 -149.8387 -156.2573 6.7684 0.9750 0.6481 1.9232 2.2477 -4.1709 6.7684 0.9750 0.6481 236.6306 99.0271 48.6293 110.7327 30.7524 9.4411 101.9939 45.7212 15.7750 -1.2020 -12665.7536 -1829.5048 -1014.3829 -922.0266 -350.6214 -686.8878 -48.9614 -384.9094 -65.3841 -2543.4698 -2318.0559 -503.7600 -23.2882 -135.8548 -304.9787 0 -1499.9442716 5.638E-9 3.371E-5 1.4298571,1.6710777,-3.1009348,5.0321318,0.7249084,0.481834 C01 [X(C12H7F9I1N1O1)] -1.5589524 -0.8625941 -0.1089503 @ 0.000015766 0.000034621 0.000010799 0.000060873 0.000059099 -0.000028898 -0.000027400 -0.000037633 0.000014815 -0.000012162 0.000042473 0.000047620 -0.000010556 -0.000033574 0.000037301 -0.000035666 -0.000024861 -0.000005850 -0.000013675 -0.000063743 0.000033648 0.000006817 -0.000038162 -0.000096707 0.000061861 0.000035462 0.000026454 -0.000037915 0.000022155 0.000005709 -0.000054398 -0.000033209 -0.000008247 -0.000019997 -0.000016196 0.000010235 -0.000022220 -0.000008584 -0.000029586 0.000030134 -0.000043608 0.000030893 -0.000023084 -0.000107904 -0.000045869 0.000021337 0.000123657 -0.000023255 -0.000078318 0.000039343 0.000058176 0.000008552 0.000000647 -0.000012791 0.000015447 0.000009977 -0.000015080 -0.000000005 0.000017434 -0.000007680 0.000014148 0.000015018 0.000010359 -0.000000440 -0.000023679 0.000013863 0.000044057 0.000017575 0.000001802 0.000023864 -0.000028019 -0.000025602 0.000001582 0.000002596 -0.000010859 0.000022446 0.000013288 -0.000004153 0.000005419 0.000002902 0.000002006 0.000012801 -0.000001366 -0.000003389 0.000004824 0.000011595 -0.000012207 0.000005235 0.000007250 0.000025786 -0.000019327 0.000005447 0.000000709 472.0245987999997 AuxInfo=1/0/N:18,19,20,21,24,14,22,23,13,15,16,17,2,3,4,5,6,7,8,9,10,1,12,11/E:(1,2)(3,4)(10,11,12)(13,14,15,16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,24.1/rA:31IFFFFFFFFFO1NCC3CCCC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;;;;s13;s2s3s4s13;s5s6s7s13;s8s9s10s13;s14;s14;s18;s19;s12s20s21;s11s12;s1s23;s18;s19;s20;s21;s12;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000127305 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H7F9INO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 472.0245987999997 0 1 AuxInfo=1/0/N:18,19,20,21,24,14,22,23,13,15,16,17,2,3,4,5,6,7,8,9,10,1,12,11/E:(1,2)(3,4)(10,11,12)(13,14,15,16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,24.1/rA:31IFFFFFFFFFO1NCC3CCCC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;;;;s13;s2s3s4s13;s5s6s7s13;s8s9s10s13;s14;s14;s18;s19;s12s20s21;s11s12;s1s23;s18;s19;s20;s21;s12;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9762.inp" -scrdir="/scratch/" chk=000127305-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 000127305 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 31 127 19 19 19 19 19 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 1 1 1 1 1 1 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000295 0.000083 0.124468 0.030438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.322545e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2310.2589886199 255 599 255 91 91 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 31 31 31 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 0 472.0245987999997 AuxInfo=1/0/N:18,19,20,21,24,14,22,23,13,15,16,17,2,3,4,5,6,7,8,9,10,1,12,11/E:(1,2)(3,4)(10,11,12)(13,14,15,16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,24.1/rA:31IFFFFFFFFFO1NCC3CCCC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;;;;s13;s2s3s4s13;s5s6s7s13;s8s9s10s13;s14;s14;s18;s19;s12s20s21;s11s12;s1s23;s18;s19;s20;s21;s12;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.927688 0.000000 10.866042 2.247417 0.000000 9.766156 2.248216 2.268009 0.000000 8.948680 4.281865 4.243721 4.913004 0.000000 10.825948 3.980553 2.818659 4.318564 2.251312 0.000000 9.255914 2.754908 2.999702 4.206118 2.261974 2.256892 0.000000 9.834261 4.274515 3.802547 2.658853 4.348105 4.196939 4.931956 0.000000 11.279394 4.229529 2.686876 3.093833 3.892529 2.647420 4.169975 2.240254 0.000000 9.974685 4.936900 4.250257 4.192275 2.804448 3.013828 4.239305 2.263342 2.261016 0.000000 4.424022 7.796258 9.103285 7.687426 7.050619 8.835055 8.113601 6.713701 8.533322 6.917423 0.000000 3.353601 6.263635 7.925345 6.769295 6.014921 7.812976 6.578404 6.518904 8.006859 6.667788 2.354340 0.000000 8.980973 2.497873 2.486309 2.459414 2.467266 2.506312 2.469360 2.489864 2.485210 2.458515 6.821214 5.828418 0.000000 7.462190 2.912826 3.829858 3.130725 2.778304 3.800449 3.116620 2.982176 3.848550 3.084902 5.359248 4.276053 1.554573 0.000000 9.557027 1.403067 1.407259 1.404312 3.809315 3.170337 2.820064 3.069809 2.849500 3.797128 7.761476 6.584528 1.583943 2.595449 0.000000 9.435385 3.153000 2.856534 3.812003 1.401320 1.401876 1.412320 3.824016 3.042913 2.843992 7.618437 6.453530 1.585411 2.550506 2.580491 0.000000 9.946120 3.813042 3.055137 2.813785 3.149008 2.809172 3.784743 1.405876 1.401746 1.410016 7.141235 6.645634 1.577705 2.607549 2.544816 2.552233 0.000000 6.584172 2.790547 4.361842 3.850742 3.238288 4.459064 3.005451 4.348089 5.040460 4.394289 5.381785 3.724686 2.567291 1.422999 3.152634 3.076797 3.928687 0.000000 7.114863 4.200481 4.967330 3.875229 3.514806 4.761033 4.435944 2.852345 4.339510 3.053055 4.269069 3.768874 2.612238 1.418161 3.734594 3.648262 2.946558 2.434193 0.000000 5.183619 3.997931 5.734625 4.964154 4.228253 5.764414 4.264096 5.274470 6.286600 5.356320 4.388825 2.428135 3.867818 2.457341 4.472178 4.366086 5.063062 1.402367 2.806650 0.000000 5.843374 5.095048 6.217765 4.992209 4.452603 6.010157 5.380516 4.134345 5.746790 4.329699 2.913340 2.498161 3.908195 2.467190 4.910467 4.796263 4.352504 2.822824 1.408230 2.443502 0.000000 4.699438 5.019793 6.550906 5.462807 4.764956 6.447991 5.320071 5.203435 6.600364 5.347319 2.991513 1.420086 4.410662 2.857365 5.219993 5.099706 5.250991 2.452175 2.445392 1.418693 1.417183 0.000000 3.258400 7.463538 9.007544 7.696669 6.972203 8.816806 7.786180 7.114317 8.795209 7.290401 1.268162 1.380611 6.812019 5.272350 7.650426 7.508598 7.402673 4.959563 4.456527 3.751025 3.052454 2.517711 0.000000 2.228088 8.721336 10.397482 9.092166 8.314673 10.222535 9.046569 8.634852 10.308276 8.800305 2.379743 2.506309 8.260666 6.709617 9.037414 8.888360 8.918962 6.230394 5.974376 4.908637 4.576325 3.874156 1.532977 0.000000 7.122799 2.280631 4.003106 3.937639 3.350255 4.255907 2.387093 4.919331 5.207272 4.904172 6.402778 4.571623 2.774593 2.195156 2.996253 2.942003 4.317036 1.091018 3.436245 2.143830 3.913275 3.425571 5.878487 7.047575 0.000000 7.976682 4.790486 5.125752 3.989789 3.826470 4.819292 4.987599 2.224112 3.929111 2.492114 4.651658 4.628003 2.860877 2.196385 4.030938 3.953994 2.570312 3.439983 1.090263 3.895932 2.133621 3.410939 5.095134 6.627777 4.367435 0.000000 4.689462 4.421219 6.345146 5.713690 4.919281 6.440414 4.663305 6.305847 7.196115 6.360807 4.904878 2.645024 4.727152 3.443527 5.154850 5.046852 6.038900 2.160238 3.903103 1.096547 3.441163 2.185496 4.023630 4.896524 2.449407 4.992407 0.000000 5.905831 6.104953 7.107883 5.754873 5.259389 6.828536 6.394803 4.545691 6.342222 4.771342 2.202293 2.751375 4.784406 3.452987 5.819759 5.698855 4.955450 3.913877 2.173788 3.434083 1.091073 2.176069 2.773397 4.280071 5.004268 2.449601 4.346566 0.000000 2.672433 6.422406 8.253066 7.213531 6.415710 8.208374 6.732818 7.261808 8.616991 7.388321 3.223949 1.027556 6.309345 4.790897 6.941730 6.817262 7.296810 3.955224 4.535221 2.555574 3.388521 2.089884 2.046638 2.592638 4.611701 5.478838 2.321714 3.762439 0.000000 2.728350 9.460536 11.037246 9.833121 8.586877 10.606688 9.522037 9.163828 10.785276 9.109039 2.692379 3.202594 8.795464 7.266751 9.708063 9.308033 9.386007 6.846776 6.468009 5.558040 5.080110 4.494537 2.159574 1.100693 7.675785 7.051682 5.570155 4.683524 3.331428 0.000000 2.729615 9.217115 10.905167 9.418173 9.114670 10.925996 9.796257 8.975817 10.791111 9.363958 2.666001 3.227188 8.830687 7.289584 9.516234 9.601241 9.412016 6.886331 6.480095 5.599923 5.088092 4.519109 2.158027 1.100213 7.726604 7.057549 5.626080 4.675991 3.367235 1.797427 0.000000 C12H7F9INO 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 0 472.0245987999997 AuxInfo=1/0/N:18,19,20,21,24,14,22,23,13,15,16,17,2,3,4,5,6,7,8,9,10,1,12,11/E:(1,2)(3,4)(10,11,12)(13,14,15,16,17,18,19,20,21)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,24.1/rA:31IFFFFFFFFFO1NCC3CCCC3C3C3C3C3C3CHHHHHHH/rB:;;;;;;;;;;;;s13;s2s3s4s13;s5s6s7s13;s8s9s10s13;s14;s14;s18;s19;s12s20s21;s11s12;s1s23;s18;s19;s20;s21;s12;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4055821 0.0567561 0.0547381 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= 12403 NPrTT= 65130 LenC2= 10364 LenP2D= 33076. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 255 RedAO= T EigKep= 4.70D-04 NBF= 255 NBsUse= 255 1.00D-06 EigRej= -1.00D+00 NBFU= 255 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1499.44532349010 -1498.46054245459 0.984781035507 -1499.33049438809 -0.869951933501 -1499.80365710832 -0.473162720230 -1499.85581933255 -0.052162224230 -1499.93824323856 -0.082423906008 -1499.94169009984 -0.003446861279 -1499.94391428976 -0.002224189927 -1499.94416548136 -0.000251191591 -1499.94418647158 -0.000020990221 -1499.94419021913 -0.000003747552 -1499.94419044445 -0.000000225319 -1499.94419049325 -0.000000048801 -1499.94419049613 -0.000000002887 -1499.94419049655 -0.000000000415 -1499.94419049668 -0.000000000131 -1499.94419049671 -0.000000000030 -1499.94419050 17 1.485612193608e+03 -8.155703688537e+03 2.859888315813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=541306759. IVT= 217159 IEndB= 217159 NGot= 939524096 MDV= 406605818 LenX= 406605818 LenY= 406540352 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523527 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=541099310. 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= 32640 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.55D-14 1.04D-09 XBig12= 4.33D+02 1.40D+01. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.55D-14 1.04D-09 XBig12= 1.46D+02 2.01D+00. 93 vectors produced by pass 2 Test12= 1.55D-14 1.04D-09 XBig12= 6.56D-01 1.35D-01. 93 vectors produced by pass 3 Test12= 1.55D-14 1.04D-09 XBig12= 7.46D-04 3.20D-03. 89 vectors produced by pass 4 Test12= 1.55D-14 1.04D-09 XBig12= 2.27D-07 4.18D-05. 24 vectors produced by pass 5 Test12= 1.55D-14 1.04D-09 XBig12= 2.16D-11 4.81D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.04D-09 XBig12= 6.15D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 491 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.720 -4.148 172.209 0.635 -0.059 91.330 400.420 -17.558 393.781 1.603 -0.464 147.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2980.100S Thu Jul 6 19:56:39 2017 -24.34258 -24.34194 -24.34193 -24.34167 -24.33995 -24.33981 -24.33913 -24.33906 -24.33778 -18.77936 -14.07987 -10.20167 -10.19933 -10.19891 -10.05123 -10.04933 -9.99227 -9.98073 -9.97167 -9.94574 -9.94473 -9.94440 -9.93408 -1.23885 -1.23039 -1.22956 -1.15620 -1.15564 -1.15435 -1.15028 -1.15009 -1.14928 -0.99275 -0.90301 -0.85058 -0.80446 -0.74075 -0.71733 -0.70811 -0.68431 -0.68348 -0.64524 -0.62882 -0.61253 -0.60278 -0.58087 -0.57642 -0.56538 -0.55475 -0.55279 -0.54828 -0.54608 -0.53445 -0.53210 -0.52488 -0.49529 -0.46433 -0.45466 -0.43905 -0.43860 -0.43454 -0.43246 -0.42966 -0.42629 -0.42438 -0.42044 -0.41766 -0.41095 -0.40255 -0.40010 -0.39723 -0.39465 -0.39056 -0.38979 -0.38587 -0.38213 -0.38002 -0.37782 -0.37669 -0.37579 -0.37423 -0.36581 -0.35711 -0.35203 -0.33754 -0.30582 -0.27045 -0.26260 -0.25670 -0.24215 -0.23642 -0.10407 -0.09605 -0.07292 -0.04767 -0.03587 -0.03098 -0.02834 0.00337 0.00851 0.01068 0.01489 0.02558 0.02622 0.02657 0.03060 0.04317 0.05725 0.07043 0.07249 0.09462 0.11795 0.12000 0.12640 0.13120 0.13634 0.15000 0.15487 0.15774 0.16465 0.17108 0.17877 0.20238 0.20936 0.21066 0.22615 0.23928 0.24036 0.24707 0.25471 0.26253 0.27350 0.27738 0.28123 0.28359 0.29269 0.30743 0.31802 0.31833 0.32271 0.32457 0.33699 0.34093 0.36003 0.37315 0.38239 0.38371 0.38672 0.39718 0.40945 0.42182 0.43680 0.44305 0.45453 0.45770 0.47209 0.48804 0.49273 0.49904 0.52617 0.56034 0.57177 0.59080 0.60844 0.61408 0.62573 0.65395 0.67329 0.68890 0.69616 0.70721 0.72322 0.73278 0.73640 0.74930 0.75869 0.77112 0.77552 0.79222 0.80261 0.81733 0.82433 0.83837 0.84350 0.85042 0.87709 0.89280 0.90397 0.91406 0.91794 0.93090 0.93784 0.94969 0.95437 0.96343 0.97204 0.98060 0.99400 1.02218 1.03535 1.04345 1.05108 1.05253 1.07210 1.07597 1.08870 1.12085 1.12830 1.13263 1.14017 1.16555 1.17730 1.21857 1.22115 1.22873 1.26003 1.27661 1.31903 1.39609 1.42031 1.47313 1.65362 1.78722 1.83252 1.88780 1.90875 1.92633 1.95790 2.09972 2.12672 2.25646 12.75408 22.17691 22.31872 22.32715 22.34520 22.37070 22.52515 22.54239 22.54617 22.58719 22.65722 22.70427 22.75744 31.46281 41.50473 52.87878 52.89763 52.92489 52.93545 52.94464 52.95705 52.99495 53.00665 53.06951 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 I F F F F F F F F F O N C C C C C C C C C C C C H H H H H H H 0.053365 -0.135941 -0.123163 -0.124482 -0.121848 -0.120396 -0.143389 -0.129880 -0.115640 -0.132492 -0.233170 -0.421538 -0.266613 0.440107 0.384823 0.389111 0.344061 -0.270002 -0.359112 -0.490206 -0.376456 0.500185 0.275786 -0.842090 0.269164 0.254760 0.237930 0.312818 0.301349 0.321315 0.321645 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 24 I F F F F F F F F F O N C C C C C C C C C C C C 0.053365 -0.135941 -0.123163 -0.124482 -0.121848 -0.120396 -0.143389 -0.129880 -0.115640 -0.132492 -0.233170 -0.120189 -0.266613 0.440107 0.384823 0.389111 0.344061 -0.000838 -0.104351 -0.252276 -0.063638 0.500185 0.275786 -0.199131 0.00000 1.69453529e+00 -5.61235187e-01 1.60446760e-02 2.62720271e+02 -4.14794202e+00 1.72208841e+02 6.35472117e-01 -5.85375582e-02 9.13297416e+01 -7.6744 -1.4393 -0.0006 -0.0005 -0.0004 2.2206 9.3721 28.1177 42.1063 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.9333 28.1109 42.0989 46.9137 49.0183 69.5820 76.5559 87.6195 98.1733 114.7049 132.1988 163.7664 179.6269 194.1733 211.1263 243.2434 255.5317 268.8626 278.0091 284.4436 296.0189 301.8482 305.8332 334.0128 376.6564 377.4851 409.8569 447.1144 465.3810 468.2834 474.0861 492.4709 497.2241 501.3184 531.4501 568.4519 611.7994 628.1868 633.6182 642.7684 653.2198 680.2124 717.4393 737.2231 834.2989 840.1422 846.7237 850.0795 884.0437 893.3147 896.5768 941.1437 957.0799 971.5438 989.7070 1010.1021 1011.6599 1021.9274 1072.4011 1078.9767 1110.5642 1130.4702 1136.3117 1143.0414 1147.4277 1164.4603 1188.7441 1196.0341 1217.4081 1230.4247 1284.5273 1345.5141 1373.0025 1409.4035 1427.2825 1504.7978 1523.5568 1593.4057 1600.1035 1630.3985 3066.6479 3131.3034 3147.2813 3190.4393 3198.3168 3209.5479 3436.6302 9.3440 9.9937 14.4640 10.8204 4.5672 11.0622 6.6805 11.5194 7.9574 9.6416 10.4633 14.0823 13.7352 11.1467 6.5603 13.3141 13.3092 14.7759 15.6341 13.7358 17.9181 17.0182 16.8395 11.0267 5.3842 5.6265 2.9785 11.2855 17.4927 17.3766 16.0320 9.0648 9.1785 16.4080 3.1999 2.7337 5.7299 10.9212 11.5895 9.1698 11.2738 8.0751 1.2453 3.2588 1.6252 1.4751 1.6489 5.6136 11.7955 7.4596 9.0885 6.8181 3.2923 1.9740 1.3670 11.0875 3.3179 10.4776 11.2954 11.7416 7.9542 7.7849 11.1254 1.1488 8.8946 1.5396 5.3819 1.8166 1.4010 1.4514 1.8610 1.4501 5.7267 1.1191 2.9915 2.0579 2.6280 6.0051 4.2621 6.2940 1.0566 1.0914 1.1076 1.0905 1.0933 1.0951 1.0771 0.0004 0.0047 0.0151 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