Gaussian 09 GINC-KIMIK2024 CBGUSER 000005723 EM64L-G09RevD.01 14-Apr-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 258.13680639999984 0 1 AuxInfo=1/0/N:18,13,15,14,16,9,8,11,12,10,17,19,1,2,6,7,5,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:29FFOOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s8;s3s9;s6s8;s4s10;s8;s12s13;s11;s15;s5s7s16;s3;s1s2s4;s9;s13;s14;s15;s16;s7;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5903.inp" -scrdir="/scratch/" chk=000005723.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 000005723 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 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 12 13 13 14 15 15 16 16 18 18 18 19 19 19 10 18 12 19 17 7 11 17 25 9 11 13 10 20 12 15 14 14 21 22 16 23 17 24 26 27 28 29 1.3581 1.3557 1.3622 1.4263 1.3621 1.4222 1.229 1.3548 1.2962 1.3746 1.015 1.3947 1.4868 1.3949 1.3949 1.0874 1.3949 1.4802 1.395 1.3949 1.0859 1.0859 1.3322 1.0813 1.4763 1.0835 1.0946 1.0946 1.0934 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 7 6 6 17 9 9 11 8 8 10 3 3 9 6 6 8 4 4 10 8 8 14 12 12 13 11 11 16 15 15 17 5 5 7 3 3 3 26 26 27 1 1 1 2 2 4 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 11 17 25 25 11 13 13 10 20 20 9 12 12 8 15 15 10 14 14 14 21 21 13 22 22 16 23 23 17 24 24 7 16 16 26 27 28 27 28 28 2 4 29 4 29 29 117.0294 117.3367 117.2458 125.2237 114.4414 120.3336 120.0159 119.9959 119.9881 120.0134 120.9205 119.0649 119.4651 120.5408 119.9942 118.889 124.3689 116.7369 120.5468 119.461 119.9923 119.9991 122.3726 117.5792 120.0052 122.3352 117.6228 116.8633 122.6197 120.4734 120.0732 121.5514 118.3673 123.7573 120.0316 116.2103 110.4911 110.6158 108.2644 110.0842 108.6682 108.6544 106.5179 107.5143 107.7003 109.169 110.8735 114.6859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 10 10 10 19 19 12 12 12 11 11 7 7 6 6 25 25 11 11 13 13 9 9 13 13 9 9 11 11 8 8 20 20 3 3 9 9 6 6 8 8 4 4 10 10 8 8 21 21 11 11 23 23 15 15 24 24 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 10 10 18 18 18 12 12 19 19 19 7 7 11 11 17 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 9 12 26 27 28 10 14 1 2 29 17 25 8 15 5 16 5 16 10 20 10 20 6 15 6 15 14 21 14 21 3 12 3 12 4 14 4 14 16 23 16 23 13 22 13 22 12 22 12 22 17 24 17 24 5 7 5 7 -89.9779 89.9992 61.5351 -60.6234 -179.5721 -150.047 29.9951 150.1084 -94.7194 30.3767 -0.0361 179.5428 -179.7428 1.1196 179.4464 -0.8679 -0.1093 179.5764 -179.9582 -0.357 -0.0187 179.5825 -29.2625 149.9404 150.798 -29.9991 -0.0001 177.3877 179.9394 -2.6728 179.9961 0.0189 0.3875 -179.5897 0.065 -179.9772 -179.958 -0.0003 -1.2107 176.3955 179.6348 -2.759 179.9397 2.2011 -0.0185 -177.7571 0.0187 177.8622 -177.4923 0.3512 0.2066 179.1536 -177.4541 1.493 -179.5804 0.7215 1.4394 -178.2588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 174 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 7672 LenP2D= 25245. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 3.85D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00177 0.00326 0.00947 0.01426 0.01559 0.01699 0.01805 0.01875 0.01986 0.02000 0.02086 0.02152 0.02156 0.02161 0.02173 0.02202 0.02218 0.02389 0.02473 0.02906 0.04032 0.09865 0.10353 0.11018 0.14593 0.14824 0.15790 0.15863 0.15972 0.16024 0.16052 0.16146 0.16212 0.16374 0.17034 0.20876 0.22286 0.22699 0.23350 0.23651 0.23805 0.24094 0.24368 0.24889 0.25010 0.25120 0.25387 0.26421 0.28494 0.33464 0.33931 0.34011 0.34184 0.34213 0.34486 0.35005 0.35278 0.35339 0.35457 0.35717 0.35918 0.36891 0.38311 0.42364 0.42531 0.44478 0.45138 0.46033 0.46623 0.46998 0.48088 0.49523 0.50889 0.51813 0.53337 0.56488 0.61522 0.63878 0.70850 0.94883 RFO step: Lambda=-5.56238912D-07. 1 2 3 0.00243164 0.00000304 0.00000000 0.00000264 0.00000061 0.00000061 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 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 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 2.66596 2.72660 2.63398 2.79795 2.71224 2.64399 2.39223 2.58042 2.55475 2.70159 1.93731 2.67774 2.81186 2.68576 2.66729 2.06467 2.69373 2.74195 2.66414 2.66098 2.06554 2.06865 2.60752 2.06577 2.76539 2.06591 2.08024 2.08698 2.07951 2.08772 2.10855 2.04578 2.04185 2.24825 1.99996 2.03498 2.08804 2.07002 2.12504 2.13023 2.09159 2.06136 2.01441 2.20702 2.06035 2.03219 2.10302 2.14798 2.05624 2.11954 2.10707 2.09969 2.12055 2.06289 2.09783 2.08817 2.09706 2.11080 2.08884 2.08354 2.10946 2.13392 2.03981 2.10195 2.22825 1.95298 1.94312 1.93528 1.81763 1.91167 1.93093 1.92380 1.84781 1.86230 1.92813 1.93600 1.88030 2.00348 2.63851 -0.56134 1.36513 -0.76797 -2.83683 -2.45208 0.71676 2.74075 -1.53773 0.59851 0.00054 3.14148 3.13902 -0.00142 -3.14140 0.00051 0.00086 -3.14042 -3.13837 0.00072 0.01659 -3.12751 -0.01267 3.12774 3.11512 -0.02766 -0.01713 3.11275 3.13813 -0.01518 3.10455 0.01604 -0.03459 -3.12309 0.03763 -3.13100 3.11961 -0.04903 0.00128 3.14054 -3.13908 0.00018 -3.12039 0.03816 0.04924 -3.07540 -0.01533 3.10922 3.13760 -0.02104 -0.00015 3.14063 -3.13941 0.00136 3.14127 -0.00066 0.00045 -3.14148 -0.00012 -0.00001 -0.00012 0.00009 -0.00027 0.00012 0.00018 0.00018 -0.00004 -0.00008 0.00000 -0.00004 -0.00001 0.00006 0.00012 0.00002 0.00013 0.00004 0.00009 0.00000 0.00001 0.00002 0.00006 0.00002 0.00005 0.00002 0.00004 -0.00002 0.00001 0.00004 0.00022 0.00009 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00007 0.00008 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00009 -0.00007 -0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00004 -0.00005 0.00003 -0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 0.00000 0.00005 0.00001 -0.00007 0.00005 0.00008 0.00000 -0.00006 0.00002 0.00003 0.00004 0.00006 0.00000 0.00000 0.00002 0.00001 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00009 0.00005 -0.00019 0.00035 -0.00016 -0.00007 -0.00016 -0.00003 0.00001 0.00001 0.00005 0.00002 -0.00008 -0.00002 -0.00002 -0.00012 0.00001 -0.00005 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00008 0.00001 -0.00001 -0.00017 0.00005 0.00004 0.00002 0.00008 -0.00011 0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00013 -0.00009 -0.00005 0.00001 -0.00003 0.00002 -0.00023 0.00008 0.00016 0.00005 -0.00001 -0.00003 -0.00014 0.00033 -0.00019 -0.00001 0.00007 -0.00006 -0.00001 -0.00012 0.00013 0.00001 0.00001 -0.00002 0.00011 -0.00005 0.00007 0.00008 -0.00006 -0.00015 -0.00010 0.00009 -0.00014 -0.00006 -0.00002 0.00021 0.00020 -0.00018 -0.00010 -0.00025 -0.00008 -0.00322 -0.00363 0.00042 0.00032 0.00040 -0.00033 0.00015 0.00061 -0.00045 0.00027 0.00083 -0.00022 0.00034 0.00026 0.00009 -0.00009 -0.00025 0.01113 0.01222 0.01149 0.01258 0.00020 0.00171 -0.00016 0.00135 -0.00051 -0.00017 -0.00034 0.00000 0.00030 0.00069 -0.00008 0.00032 0.00065 0.00184 -0.00049 0.00071 0.00019 0.00021 -0.00021 -0.00020 -0.00005 -0.00006 -0.00151 -0.00152 -0.00008 0.00045 -0.00127 -0.00074 0.00003 -0.00057 -0.00047 -0.00108 0.00036 -0.00025 0.00016 0.00011 -0.00029 0.00011 0.00007 0.00013 0.00009 0.00018 -0.00002 0.00007 0.00007 0.00011 -0.00008 -0.00001 0.00006 -0.00008 -0.00004 -0.00007 -0.00001 0.00005 -0.00004 -0.00002 -0.00008 0.00001 -0.00010 0.00008 -0.00003 -0.00005 -0.00006 -0.00036 0.00001 -0.00005 -0.00005 0.00011 -0.00010 -0.00007 0.00017 0.00003 -0.00006 0.00004 -0.00026 0.00022 0.00006 -0.00009 -0.00006 0.00015 0.00054 -0.00039 -0.00015 -0.00004 0.00002 0.00001 0.00015 -0.00048 0.00033 0.00010 0.00000 -0.00010 0.00004 0.00015 -0.00019 -0.00010 0.00013 -0.00003 0.00034 -0.00025 -0.00015 -0.00012 0.00032 -0.00013 0.00007 0.00004 0.00006 -0.00006 0.00010 -0.00018 0.00031 0.00087 -0.00369 -0.00360 -0.00323 0.00616 0.00623 -0.00241 -0.00234 -0.00239 0.00035 -0.00027 -0.00105 0.00058 -0.00051 -0.00096 0.00013 -0.00032 -0.00050 -0.00008 0.00004 0.00047 -0.01389 -0.01557 -0.01445 -0.01613 -0.00054 -0.00215 0.00002 -0.00159 0.00124 0.00072 0.00082 0.00030 -0.00148 -0.00156 -0.00092 -0.00099 -0.00082 -0.00236 0.00092 -0.00062 0.00045 0.00057 0.00052 0.00063 0.00027 0.00014 0.00182 0.00170 0.00014 -0.00060 0.00168 0.00094 0.00016 0.00065 0.00085 0.00135 0.00036 -0.00016 0.00021 -0.00008 0.00006 -0.00005 0.00001 -0.00004 0.00006 0.00019 0.00000 0.00012 0.00008 0.00003 -0.00010 -0.00003 -0.00006 -0.00007 -0.00009 0.00000 -0.00002 0.00004 -0.00003 -0.00002 -0.00008 0.00000 -0.00013 0.00016 -0.00002 -0.00006 -0.00023 -0.00031 0.00005 -0.00003 0.00003 0.00000 -0.00006 -0.00008 0.00014 0.00002 -0.00008 0.00006 -0.00013 0.00013 0.00001 -0.00008 -0.00009 0.00017 0.00031 -0.00031 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00015 0.00014 0.00009 0.00007 -0.00016 0.00003 0.00003 -0.00006 -0.00009 0.00014 -0.00005 0.00045 -0.00030 -0.00009 -0.00004 0.00026 -0.00029 -0.00003 0.00012 -0.00008 -0.00012 0.00008 0.00003 0.00051 0.00070 -0.00379 -0.00385 -0.00331 0.00293 0.00260 -0.00199 -0.00202 -0.00199 0.00002 -0.00012 -0.00044 0.00013 -0.00023 -0.00013 -0.00009 0.00002 -0.00025 0.00002 -0.00005 0.00021 -0.00276 -0.00334 -0.00296 -0.00355 -0.00035 -0.00044 -0.00014 -0.00024 0.00073 0.00055 0.00047 0.00029 -0.00119 -0.00087 -0.00100 -0.00068 -0.00017 -0.00052 0.00044 0.00009 0.00065 0.00078 0.00030 0.00044 0.00022 0.00008 0.00032 0.00017 0.00006 -0.00015 0.00040 0.00020 0.00020 0.00008 0.00039 0.00027 2.66632 2.72644 2.63419 2.79787 2.71230 2.64394 2.39224 2.58038 2.55481 2.70178 1.93730 2.67786 2.81194 2.68579 2.66719 2.06464 2.69367 2.74188 2.66405 2.66098 2.06552 2.06870 2.60749 2.06575 2.76530 2.06591 2.08011 2.08715 2.07948 2.08766 2.10832 2.04547 2.04191 2.24822 1.99999 2.03498 2.08798 2.06994 2.12518 2.13025 2.09151 2.06142 2.01428 2.20715 2.06037 2.03211 2.10293 2.14814 2.05656 2.11923 2.10709 2.09970 2.12056 2.06287 2.09784 2.08802 2.09720 2.11089 2.08891 2.08338 2.10949 2.13395 2.03975 2.10186 2.22839 1.95293 1.94357 1.93498 1.81755 1.91163 1.93119 1.92351 1.84778 1.86242 1.92805 1.93588 1.88038 2.00351 2.63902 -0.56064 1.36133 -0.77182 -2.84014 -2.44915 0.71936 2.73876 -1.53975 0.59652 0.00057 3.14136 3.13858 -0.00129 3.14156 0.00038 0.00078 -3.14040 -3.13862 0.00073 0.01654 -3.12729 -0.01543 3.12439 3.11216 -0.03121 -0.01748 3.11231 3.13799 -0.01542 3.10528 0.01659 -0.03412 -3.12280 0.03645 -3.13187 3.11861 -0.04970 0.00111 3.14002 -3.13864 0.00027 -3.11974 0.03895 0.04954 -3.07496 -0.01511 3.10930 3.13791 -0.02086 -0.00009 3.14048 -3.13901 0.00157 3.14146 -0.00058 0.00083 -3.14121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000273 0.000054 0.009173 0.002432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.134971e-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 1 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 12 13 13 14 15 15 16 16 18 18 18 19 19 19 10 18 12 19 17 7 11 17 25 9 11 13 10 20 12 15 14 14 21 22 16 23 17 24 26 27 28 29 1.4108 1.4429 1.3938 1.4806 1.4353 1.3991 1.2659 1.3655 1.3519 1.4296 1.0252 1.417 1.488 1.4212 1.4115 1.0926 1.4255 1.451 1.4098 1.4081 1.093 1.0947 1.3798 1.0932 1.4634 1.0932 1.1008 1.1044 1.1004 1.1048 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-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 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 10 12 7 6 6 17 9 9 11 8 8 10 3 3 9 6 6 8 4 4 10 8 8 14 12 12 13 11 11 16 15 15 17 5 5 7 3 3 3 26 26 27 1 1 1 2 2 4 3 4 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 19 11 17 25 25 11 13 13 10 20 20 9 12 12 8 15 15 10 14 14 14 21 21 13 22 22 16 23 23 17 24 24 7 16 16 26 27 28 27 28 28 2 4 29 4 29 29 120.8112 117.2146 116.9896 128.815 114.5892 116.5957 119.6358 118.6035 121.7561 122.0533 119.8393 118.1072 115.4173 126.4531 118.0496 116.4356 120.4943 123.07 117.8141 121.4408 120.7264 120.3032 121.4988 118.1947 120.197 119.6431 120.1527 120.94 119.6818 119.378 120.8632 122.2644 116.8724 120.433 127.6692 111.8978 111.3328 110.8831 104.1427 109.5306 110.6341 110.2255 105.872 106.702 110.474 110.9248 107.733 114.791 -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 = 0.0|-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 = 0.0001|-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|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 18 18 10 10 10 19 19 12 12 12 11 11 7 7 6 6 25 25 11 11 13 13 9 9 13 13 9 9 11 11 8 8 20 20 3 3 9 9 6 6 8 8 4 4 10 10 8 8 21 21 11 11 23 23 15 15 24 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 10 10 18 18 18 12 12 19 19 19 7 7 11 11 17 17 17 17 9 9 9 9 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 9 12 26 27 28 10 14 1 2 29 17 25 8 15 5 16 5 16 10 20 10 20 6 15 6 15 14 21 14 21 3 12 3 12 4 14 4 14 16 23 16 23 13 22 13 22 12 22 12 22 17 24 17 24 5 7 5 151.1755 -32.1622 78.2161 -44.0016 -162.5384 -140.4938 41.0673 157.0332 -88.1055 34.292 0.0312 179.9937 179.8524 -0.0815 180.0112 0.0289 0.0494 -179.9329 -179.8156 0.0412 0.9503 -179.1929 -0.7259 179.2061 178.4832 -1.5848 -0.9814 178.3474 179.8015 -0.8697 177.8776 0.9192 -1.9816 -178.94 2.1563 -179.3931 178.7404 -2.809 0.0733 179.9395 -179.856 0.0102 -178.7849 2.1864 2.8213 -176.2074 -0.8783 178.1454 179.7711 -1.2053 -0.0085 179.9448 -179.8751 0.0782 179.9813 -0.038 0.0256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.13680639999984 AuxInfo=1/0/N:18,13,15,14,16,9,8,11,12,10,17,19,1,2,6,7,5,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:29FFOOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s8;s3s9;s6s8;s4s10;s8;s12s13;s11;s15;s5s7s16;s3;s1s2s4;s9;s13;s14;s15;s16;s7;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.174690 0.000000 4.583622 5.026934 0.000000 2.242704 2.264237 2.779392 0.000000 11.510616 10.731582 8.577114 9.608487 0.000000 8.432740 7.818550 5.104051 6.369228 3.548273 0.000000 9.731771 9.067853 6.417084 7.699439 2.297308 1.354780 0.000000 6.124036 5.491298 3.655397 4.151960 5.456760 2.398480 3.636324 0.000000 5.720019 5.474631 2.381315 3.663817 6.283033 2.873175 4.207517 1.394746 0.000000 4.462567 4.436475 1.362170 2.394247 7.654503 4.247750 5.591912 2.416094 1.394931 0.000000 7.583394 6.890605 4.877254 5.638736 3.970096 1.296192 2.263498 1.486782 2.496101 3.777648 0.000000 3.448564 3.094020 2.394265 1.362065 8.246585 5.032902 6.352675 2.789936 2.416032 1.394945 4.276718 0.000000 5.429790 4.477222 4.151984 3.655394 6.260143 3.610886 4.723203 1.394893 2.415849 2.789855 2.495877 2.416180 0.000000 4.083732 3.123320 3.663903 2.381221 7.635660 4.777736 5.989563 2.416028 2.789615 2.416054 3.777396 1.394983 1.394909 0.000000 8.163070 7.356069 6.092167 6.439115 3.539288 2.457106 2.752188 2.526217 3.754279 4.898091 1.480215 5.115990 2.926245 4.296251 0.000000 9.492098 8.668594 7.212762 7.748704 2.346516 2.816507 2.421047 3.728261 4.846343 6.091003 2.397475 6.412869 4.233594 5.615578 1.332200 0.000000 10.289506 9.529968 7.404321 8.379509 1.229048 2.423455 1.374592 4.227791 5.082735 6.443638 2.741171 7.017600 5.059556 6.425297 2.434181 1.476286 0.000000 4.650219 5.622774 1.426345 3.404985 9.142495 5.846472 7.083374 4.456287 3.218599 2.378210 5.588264 3.232921 4.965330 4.466611 6.677483 7.769466 8.001359 0.000000 1.358108 1.355683 4.102633 1.422218 10.324307 7.317966 8.597011 4.962807 4.751340 3.618071 6.410652 2.378462 4.146873 2.776738 6.947256 8.279421 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13098 0.86129 1.02982 0.89566 1.16737 1.37763 1.39062 0.32989 0.47481 0.47726 1.13097 0.86130 1.02749 0.90344 1.39319 1.27300 1.27119 0.48996 0.39609 0.39937 1.13215 0.85960 0.93114 0.88962 1.30148 1.08910 1.09845 0.40344 0.24923 0.30967 1.13222 0.85941 0.94249 0.87958 1.04077 1.18088 1.25692 0.19593 0.30446 0.41930 1.13245 0.85924 0.97042 0.84255 1.05342 1.24634 1.10468 0.20403 0.43633 0.39430 1.15982 0.83013 0.89822 0.75403 0.86109 1.08868 0.95081 -0.03999 0.22318 0.24777 1.15918 0.83105 0.84045 0.70569 0.92936 1.05714 1.12202 0.08107 0.28275 0.38201 1.17429 0.81385 0.75654 0.39957 0.90431 0.93531 0.79605 -0.12689 -0.36737 0.21752 1.17431 0.81392 0.75097 0.56624 0.92332 0.95552 0.76755 0.14946 0.21012 0.22436 1.17431 0.81387 0.76717 0.29182 0.93070 0.81396 0.84177 -0.03065 -0.05391 0.19538 1.17428 0.81390 0.75996 0.43912 0.92658 0.86010 0.82471 -0.05621 0.12675 0.16801 1.17430 0.81389 0.77316 0.27512 0.76147 0.97924 0.85332 -0.03071 -0.03178 0.20491 1.17431 0.81396 0.74833 0.56676 0.92720 0.94240 0.77377 0.11479 0.12692 0.23709 1.17428 0.81401 0.74689 0.54065 0.93748 0.92700 0.79591 0.10430 0.10910 0.26928 1.17438 0.81396 0.76058 0.49085 0.95967 0.87304 0.79444 -0.00020 0.15512 0.19102 1.17438 0.81399 0.76054 0.54021 0.95150 0.87980 0.79502 0.01656 0.18300 0.20824 1.17439 0.81411 0.79140 0.18273 0.88913 0.85969 0.80381 0.05872 0.11510 0.14393 1.17431 0.81432 0.74908 0.67321 0.95962 0.93640 0.76351 0.17626 0.18812 0.09545 1.17462 0.81402 0.80875 0.38949 0.78184 0.76138 0.86850 0.07986 0.09412 0.10935 0.51100 0.19863 0.52033 0.23509 0.51786 0.21049 0.51864 0.22484 0.51325 0.21194 0.48998 0.15672 0.51904 0.26489 0.51845 0.25796 0.51615 0.24018 0.51749 0.27244 0.8663 -0.9984 -3.4162 3.6630 -151.8328 -95.6386 -107.3607 -1.9051 -10.2063 0.0514 -33.5554 22.6387 10.9167 -1.9051 -10.2063 0.0514 155.5987 1.5566 7.6481 -11.2456 31.5347 -7.2385 -2.1452 -2.7059 -19.4571 -16.8699 -9698.0003 -1171.8675 -268.2345 -129.7784 -143.0316 17.2003 -12.7481 7.9213 9.6829 -1291.2843 -1210.6466 -247.7564 72.8495 -41.3247 -11.8767 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 0 258.13680639999984 AuxInfo=1/0/N:18,13,15,14,16,9,8,11,12,10,17,19,1,2,6,7,5,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:29FFOOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s8;s3s9;s6s8;s4s10;s8;s12s13;s11;s15;s5s7s16;s3;s1s2s4;s9;s13;s14;s15;s16;s7;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277165 0.000000 4.655690 5.248646 0.000000 2.254420 2.341236 2.927431 0.000000 11.876651 11.063648 8.570985 9.881474 0.000000 8.492353 7.974946 4.937537 6.448463 3.634813 0.000000 9.830417 9.244530 6.258274 7.799676 2.340889 1.365499 0.000000 6.307930 5.580520 3.698136 4.269325 5.621484 2.415128 3.665577 0.000000 5.805345 5.551929 2.371465 3.733154 6.379476 2.790640 4.155976 1.416997 0.000000 4.513050 4.528413 1.393841 2.449724 7.784933 4.201543 5.566588 2.474470 1.411467 0.000000 7.774065 6.988320 4.877767 5.756681 4.136696 1.351915 2.316859 1.487972 2.511401 3.823474 0.000000 3.561927 3.152905 2.517097 1.435256 8.450031 5.055616 6.395247 2.834424 2.432364 1.425460 4.322110 0.000000 5.657772 4.529399 4.236100 3.765456 6.540618 3.728810 4.856175 1.421244 2.440513 2.847027 2.541656 2.442819 0.000000 4.310612 3.164676 3.779844 2.481615 7.909556 4.868667 6.101272 2.454052 2.810355 2.464359 3.827741 1.409803 1.408128 0.000000 8.607523 7.525313 6.222124 6.683596 3.667793 2.433894 2.708128 2.583713 3.856557 5.055941 1.450975 5.270742 3.027917 4.435694 0.000000 9.962698 8.902137 7.337549 8.030583 2.451156 2.846500 2.397034 3.839497 4.974445 6.270366 2.463334 6.607169 4.406967 5.814362 1.379838 0.000000 10.626034 9.800126 7.434608 8.629214 1.265915 2.521038 1.429617 4.363702 5.183674 6.578322 2.876566 7.195935 5.279619 6.644477 2.473281 1.463379 0.000000 4.178097 5.073124 1.480612 2.810883 9.937521 6.310310 7.629845 4.929090 3.699952 2.499829 6.192596 3.075424 5.220428 4.456168 7.488426 8.649983 8.795983 0.000000 1.410768 1.442854 4.147991 1.399140 10.639024 7.356929 8.672628 5.071896 4.772488 3.614880 6.528223 2.419563 4.298085 2.938896 7.275209 8.641511 9.379808 4.034799 0.000000 6.615005 6.566942 2.541941 4.600312 6.050566 2.433955 3.724006 2.177673 1.092578 2.153844 2.718467 3.417255 3.434409 3.902873 4.167226 5.060719 4.953810 3.931798 5.699340 0.000000 6.365748 4.952381 5.329100 4.631385 6.379081 4.126486 5.038776 2.199543 3.444837 3.939524 2.795443 3.420019 1.093039 2.152197 2.715191 4.045905 5.160775 6.287309 4.963974 4.358529 0.000000 4.122098 2.482617 4.679180 2.713975 8.686006 5.849148 7.023242 3.446690 3.904519 3.451551 4.713428 2.170827 2.174794 1.094685 5.087805 6.457188 7.431914 5.140480 2.725800 4.996923 2.474562 0.000000 8.286992 6.984232 6.506409 6.475013 4.578202 3.412492 3.801009 2.819925 4.223951 5.218743 2.207075 5.132436 2.710701 4.063874 1.093156 2.139830 3.462710 7.677230 6.906520 4.766462 2.036788 4.510250 0.000000 10.689305 9.478861 8.341198 8.820858 2.731261 3.939624 3.391343 4.749408 5.970556 7.215884 3.470644 7.421727 5.097149 6.493777 2.170173 1.093232 2.186980 9.629170 9.334153 6.125828 4.534530 7.006244 2.499863 0.000000 10.416797 9.990502 6.541735 8.389597 2.535839 2.020047 1.025179 4.434473 4.666823 6.046510 3.217657 7.026866 5.718161 6.888352 3.732983 3.331579 2.099307 7.899388 9.331170 4.018660 5.993318 7.859492 4.825630 4.245986 0.000000 3.266701 4.547722 2.142395 2.443187 10.639221 7.009540 8.352751 5.416386 4.293036 2.952496 6.769429 3.141331 5.501034 4.536533 7.999515 9.221023 9.467131 1.100816 3.400702 4.664265 6.535242 5.062107 8.084022 10.163642 8.677363 0.000000 4.328057 4.845087 2.139539 2.770654 10.020883 6.453616 7.766192 4.961380 3.880132 2.723899 6.240328 3.061223 5.123291 4.317028 7.462497 8.645346 8.866459 1.104385 4.081955 4.221839 6.134333 4.911524 7.586761 9.587506 8.089871 1.801200 0.000000 5.070916 6.141704 2.049233 3.899143 10.296446 6.706864 7.962439 5.659791 4.324522 3.328257 6.792831 4.117674 6.132355 5.484459 8.158954 9.233366 9.220342 1.100428 5.074093 4.292998 7.213484 6.217398 8.458406 10.254585 8.096199 1.810113 1.808563 0.000000 2.073912 2.067213 4.397085 2.115277 10.264528 7.111660 8.379124 4.871049 4.710609 3.743109 6.247576 2.619914 4.081223 2.886716 6.914692 8.252962 9.021235 4.592518 1.104772 5.640082 4.671784 2.705305 6.524680 8.910267 9.063444 3.981885 4.812341 5.599692 0.000000 0.9668537 0.1442370 0.1274275 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= 201 201 201 201 201 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9045 NPrTT= 47400 LenC2= 7587 LenP2D= 24880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.05D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 199 199 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -996.572334711965 -996.553793185387 0.018541526578 -996.453696744622 0.100096440765 -996.614931356335 -0.161234611713 -996.845801080582 -0.230869724247 -996.880870652889 -0.035069572306 -996.888629275033 -0.007758622145 -996.890338938202 -0.001709663169 -996.890682737099 -0.000343798897 -996.890786094602 -0.000103357503 -996.890792623788 -0.000006529186 -996.890797858639 -0.000005234851 -996.890797323114 0.000000535525 -996.890798226334 -0.000000903220 -996.890798318393 -0.000000092060 -996.890798360492 -0.000000042099 -996.890798367427 -0.000000006935 -996.890798367829 -0.000000000402 -996.890798367865 -0.000000000036 -996.890798367883 -0.000000000018 -996.890798368 20 9.939363214841e+02 -5.087840437458e+03 1.721890860393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.40827374e-01 -3.92813488e-01 -1.34402398e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.036700687 0.019029704 -0.012649106 0.006778504 -0.039827208 0.033573295 0.011121764 0.021249656 0.027148190 0.039654453 0.012431727 -0.004865585 -0.062203729 0.009348627 0.003878464 -0.002083394 0.031764683 0.018136599 0.005743988 0.011564356 0.005451021 -0.026248018 0.004417710 0.000784245 0.002258100 0.005420740 0.001417925 -0.009840481 0.001234858 -0.002513500 0.038138335 -0.046854442 -0.025620072 -0.017781786 -0.021095847 -0.002880730 0.006062607 -0.010503974 -0.000812748 -0.010254306 -0.011054276 0.001037507 0.027566162 0.018530465 0.012760749 -0.024221062 0.004793236 0.001582550 0.016230267 -0.033343642 -0.018231990 0.006234646 0.007158021 -0.013363537 -0.026770220 0.022289980 -0.013525548 -0.002579684 0.003250244 0.000808405 -0.005116881 -0.003390039 -0.000156544 0.005288099 -0.003432936 0.002489297 0.009126893 -0.002939349 -0.001412338 -0.009061100 -0.001637035 -0.001525681 -0.006219277 0.003495360 0.001911505 -0.006735921 0.001411227 -0.007418215 0.005304963 -0.004207799 -0.006630878 0.001995318 0.003412951 0.003618635 -0.009088925 -0.002516999 -0.002991915 0.062203729 0.017090351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -996.925475233824 -996.926159044992 -0.000683811168 -996.926161753091 -0.000002708099 -996.926160449296 0.000001303795 -996.926164307372 -0.000003858076 -996.926279790861 -0.000115483489 -996.926280074284 -0.000000283422 -996.926279885857 0.000000188427 -996.926280109202 -0.000000223345 -996.926280117402 -0.000000008200 -996.926280117899 -0.000000000497 -996.926280117978 -0.000000000080 -996.926280117995 -0.000000000016 -996.926280117987 0.000000000008 -996.926280118 14 9.924781125284e+02 -5.035448364146e+03 1.696741186784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283378. IVT= 153428 IEndB= 153428 NGot= 939524096 MDV= 693937579 LenX= 693937579 LenY= 693893038 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.304171 -24.293997 -18.843718 -18.804988 -18.748668 -14.093802 -14.071321 -10.132054 -10.021523 -9.998894 -9.993077 -9.979050 -9.955276 -9.952968 -9.947387 -9.947173 -9.938552 -9.933303 -9.923460 -1.164558 -1.102712 -1.024690 -0.988012 -0.978227 -0.941409 -0.818475 -0.791297 -0.760581 -0.720902 -0.711494 -0.668484 -0.643998 -0.626020 -0.618496 -0.583344 -0.574693 -0.540167 -0.525025 -0.513093 -0.505616 -0.497975 -0.468806 -0.459915 -0.454350 -0.426910 -0.424313 -0.420746 -0.413231 -0.399452 -0.395506 -0.388649 -0.382284 -0.371809 -0.364247 -0.362931 -0.356409 -0.352901 -0.346442 -0.344376 -0.332688 -0.318638 -0.310466 -0.298972 -0.277705 -0.274405 -0.254269 -0.218006 -0.216812 -0.210295 -0.117183 -0.084965 -0.058944 -0.023717 0.008867 0.025129 0.035252 0.045451 0.052480 0.057021 0.072901 0.087493 0.093088 0.097753 0.102572 0.109681 0.122558 0.137956 0.148296 0.151179 0.166532 0.168790 0.174417 0.178447 0.185349 0.197969 0.206759 0.211411 0.219375 0.236856 0.238832 0.242995 0.250822 0.254467 0.265960 0.272695 0.278834 0.281731 0.294003 0.303766 0.307741 0.309315 0.315105 0.320700 0.330645 0.339601 0.345533 0.357422 0.361638 0.373407 0.380682 0.384903 0.398163 0.403832 0.406810 0.410129 0.420564 0.424541 0.434157 0.449332 0.460175 0.477912 0.491912 0.499301 0.518302 0.521038 0.551964 0.558580 0.575832 0.584571 0.609642 0.620976 0.628385 0.651255 0.661292 0.694509 0.708442 0.733482 0.746919 0.763128 0.766337 0.774097 0.797036 0.811481 0.815418 0.822118 0.831309 0.849469 0.852079 0.874179 0.883716 0.892252 0.929672 0.937620 0.945185 0.949296 0.967306 1.001766 1.013928 1.034121 1.046333 1.053713 1.064507 1.081499 1.082419 1.089440 1.127895 1.146646 1.165423 1.200674 1.268950 1.283114 1.299692 1.333364 1.397787 1.470040 1.483537 1.685251 1.701012 1.746251 1.776553 1.968384 22.220566 22.306170 22.404364 22.486950 22.508563 22.524663 22.553923 22.599444 22.676326 22.695330 22.710285 22.766828 31.384232 31.516552 41.504230 41.541300 41.552400 52.888335 52.970028 37.167543 37.168042 29.114710 29.116773 29.117714 22.045067 22.046406 15.964590 15.957000 15.956097 15.955775 15.953701 15.953973 15.958411 15.954027 15.954174 15.953854 15.954246 15.952783 3.336435 3.869723 2.738431 2.088567 2.575037 2.512426 1.691208 1.829810 1.793461 1.913163 1.694803 2.050282 1.625355 1.834827 1.832416 1.678000 1.592808 1.599203 1.575084 2.278737 2.119284 2.085291 1.599656 1.432660 1.543828 1.262364 1.615968 1.308123 1.380969 1.722035 1.385748 1.774425 2.596213 2.701750 1.872401 2.224197 1.990725 2.986692 1.854545 2.034142 2.340204 1.973997 1.911524 1.572377 1.942368 2.037622 1.535145 1.858433 2.329952 1.891759 1.752830 1.749185 1.534059 1.956041 2.526728 2.843110 3.051475 2.139279 1.595555 2.064045 1.730968 1.652090 1.902734 1.533067 2.294608 1.806915 1.636550 1.520250 1.890499 1.596946 1.366332 1.215544 2.093544 1.588022 1.800578 1.634597 1.682427 1.558256 1.633808 1.328320 1.395061 1.515958 1.621373 1.823149 1.490514 1.440492 1.887875 2.166497 1.962893 1.486474 1.542012 1.581007 1.958715 1.514629 1.938557 1.474050 1.729499 1.644735 1.727294 1.809553 2.038672 1.950074 1.902886 2.100522 2.371839 2.024507 2.512394 2.043361 1.582168 1.881555 1.576856 2.184106 1.778327 2.646244 2.094832 2.513981 2.698092 2.071398 2.901657 2.724274 2.525496 2.760127 2.167808 2.593815 2.692764 2.397141 2.179185 2.811626 2.793619 2.404422 2.603823 2.634761 2.628754 2.863200 2.701852 3.029631 2.703302 2.637206 2.602772 3.016242 2.953233 2.866451 2.845668 2.895142 2.963333 3.084526 3.028212 2.908472 3.017227 2.777689 3.171276 2.823457 3.068104 2.702062 2.801479 2.731403 3.082970 2.828320 3.074819 3.126505 2.958351 2.936034 3.389712 2.884020 2.951061 3.095226 3.929057 5.319347 5.340369 5.432815 6.139293 6.246197 57.410278 57.388748 57.407130 57.405146 57.391578 57.401264 57.407290 57.401530 57.399575 57.387331 57.400704 57.381813 80.092480 80.048032 105.845225 105.841475 105.843053 135.443882 135.439608 9.924781125284D+02 PT7317.600S 2017-04-14T01:42:14.000+02:00 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 F F O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.135318 -0.145997 -0.263866 -0.211969 -0.243761 0.026272 -0.390723 0.496814 -0.535779 0.255583 -0.037195 0.227084 -0.425524 -0.418907 -0.212863 -0.323233 0.166980 -0.530294 0.118071 0.290370 0.244588 0.271652 0.256519 0.274808 0.353294 0.216076 0.223582 0.243664 0.210072 0.00000 -14.09380 -14.07132 -10.13205 -10.02152 -9.99889 -9.99308 -9.97905 -9.95528 -9.95297 -9.94739 -9.94717 -9.93855 -9.93330 -9.92346 -1.16456 -1.10271 -1.02469 -0.98801 -0.97823 -0.94141 -0.81848 -0.79130 -0.76058 -0.72090 -0.71149 -0.66848 -0.64400 -0.62602 -0.61850 -0.58334 -0.57469 -0.54017 -0.52502 -0.51309 -0.50562 -0.49797 -0.46881 -0.45991 -0.45435 -0.42691 -0.42431 -0.42075 -0.41323 -0.39945 -0.39551 -0.38865 -0.38228 -0.37181 -0.36425 -0.36293 -0.35641 -0.35290 -0.34644 -0.34438 -0.33269 -0.31864 -0.31047 -0.29897 -0.27771 -0.27440 -0.25427 -0.21801 -0.21681 -0.21029 -0.11718 -0.08496 -0.05894 -0.02372 0.00887 0.02513 0.03525 0.04545 0.05248 0.05702 0.07290 0.08749 0.09309 0.09775 0.10257 0.10968 0.12256 0.13796 0.14830 0.15118 0.16653 0.16879 0.17442 0.17845 0.18535 0.19797 0.20676 0.21141 0.21937 0.23686 0.23883 0.24299 0.25082 0.25447 0.26596 0.27269 0.27883 0.28173 0.29400 0.30377 0.30774 0.30932 0.31510 0.32070 0.33065 0.33960 0.34553 0.35742 0.36164 0.37341 0.38068 0.38490 0.39816 0.40383 0.40681 0.41013 0.42056 0.42454 0.43416 0.44933 0.46017 0.47791 0.49191 0.49930 0.51830 0.52104 0.55196 0.55858 0.57583 0.58457 0.60964 0.62098 0.62838 0.65125 0.66129 0.69451 0.70844 0.73348 0.74692 0.76313 0.76634 0.77410 0.79704 0.81148 0.81542 0.82212 0.83131 0.84947 0.85208 0.87418 0.88372 0.89225 0.92967 0.93762 0.94519 0.94930 0.96731 1.00177 1.01393 1.03412 1.04633 1.05371 1.06451 1.08150 1.08242 1.08944 1.12790 1.14665 1.16542 1.20067 1.26895 1.28311 1.29969 1.33336 1.39779 1.47004 1.48354 1.68525 1.70101 1.74625 1.77655 1.96838 22.22057 22.30617 22.40436 22.48695 22.50856 22.52466 22.55392 22.59944 22.67633 22.69533 22.71029 22.76683 31.38423 31.51655 41.50423 41.54130 41.55240 52.88833 52.97003 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 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13103 0.86127 1.03063 0.90955 1.16228 1.35742 1.39078 0.35773 0.47727 0.48760 1.13104 0.86129 1.02764 0.92040 1.38193 1.22681 1.29521 0.50022 0.40839 0.44519 1.13231 0.85941 0.94279 0.90190 1.10380 1.06913 1.25934 0.26993 0.28398 0.45059 1.13229 0.85938 0.94253 0.89810 1.01543 1.18439 1.25368 0.22346 0.33213 0.41221 1.13254 0.85916 0.97498 0.85883 1.02476 1.29910 1.04704 0.22099 0.45875 0.38681 1.15994 0.83003 0.90298 0.79255 0.85217 1.13692 0.86161 -0.01555 0.22868 0.26573 1.15930 0.83098 0.84315 0.73927 0.92011 1.01900 1.12179 0.09106 0.25062 0.43336 1.17435 0.81387 0.75484 0.44005 0.89449 0.92372 0.78974 -0.12096 -0.31597 0.21141 1.17432 0.81396 0.74772 0.59397 0.91056 0.94857 0.77305 0.12186 0.17007 0.22344 1.17442 0.81390 0.76844 0.33841 0.93535 0.79124 0.81599 -0.06069 0.00838 0.19924 1.17432 0.81389 0.76098 0.43675 0.91843 0.86348 0.80739 -0.07448 0.05048 0.22385 1.17440 0.81397 0.76422 0.34670 0.71319 0.95273 0.87841 -0.06184 -0.00698 0.22337 1.17433 0.81402 0.74576 0.57192 0.91205 0.92977 0.78411 0.08755 0.12736 0.24706 1.17433 0.81403 0.74754 0.55308 0.93389 0.91716 0.78261 0.09459 0.09891 0.24501 1.17440 0.81401 0.75891 0.50634 0.93897 0.93217 0.73975 -0.01234 0.11871 0.22635 1.17440 0.81406 0.75804 0.54813 0.93079 0.92813 0.74839 0.01096 0.14121 0.23064 1.17451 0.81411 0.79111 0.22316 0.86359 0.86999 0.76783 0.03964 0.10138 0.17147 1.17438 0.81429 0.75160 0.68654 0.74463 0.94594 0.93415 0.08556 0.18005 0.18212 1.17477 0.81406 0.80826 0.41313 0.75700 0.73601 0.86054 0.07154 0.08801 0.11722 0.50622 0.18910 0.51772 0.26084 0.51001 0.21892 0.51535 0.25544 0.50859 0.22882 0.48667 0.16069 0.51168 0.23916 0.51194 0.26140 0.51335 0.25165 0.51063 0.27000 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 F F O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.165569 -0.198110 -0.273159 -0.253594 -0.262961 -0.015057 -0.408656 0.434459 -0.477526 0.215326 0.024912 0.201833 -0.393935 -0.361158 -0.197259 -0.284749 0.183202 -0.499258 0.159452 0.304677 0.221436 0.271077 0.229207 0.262586 0.352637 0.249155 0.226656 0.235003 0.219372 0.00000 6.78735945e-01 -3.50299744e-01 -9.50497464e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7252 -0.8904 -0.2416 1.9564 -151.6386 -95.7140 -108.8885 6.4231 -1.5450 2.9024 -32.8916 23.0331 9.8585 6.4231 -1.5450 2.9024 212.1308 -10.4210 70.0370 -8.7631 42.9396 24.1320 19.0724 -7.9823 29.9840 16.5124 -10639.7746 -1192.2839 -228.7495 -79.9592 262.7364 -59.1082 30.7167 205.9349 38.2449 -1309.3632 -1332.9829 -266.8448 19.8145 71.9589 -77.5403 0 -996.9262801 3.759E-9 1.018E-4 -24.4540679,17.1245152,7.3295527,4.7754013,-1.1486367,2.1578531 C01 [X(C12H10F2N2O3)] 0.6787359 -0.3502997 -0.0950497 @ -0.000102846 -0.000018296 0.000064730 0.000000704 -0.000007278 -0.000035059 -0.000067898 -0.000206368 0.000009867 -0.000361096 0.000109180 0.000010663 -0.000176725 -0.000006302 -0.000012685 0.000213211 0.000002034 0.000032006 -0.000256513 -0.000121374 -0.000001900 -0.000025480 0.000081197 -0.000005954 -0.000144173 -0.000069689 -0.000003596 0.000064665 0.000240705 -0.000064953 -0.000003844 0.000070535 -0.000005980 0.000468986 -0.000081986 -0.000029856 0.000035083 -0.000076693 -0.000005112 -0.000159580 0.000007101 0.000062786 0.000010689 -0.000042492 -0.000015596 0.000031287 -0.000030303 -0.000009958 0.000182678 0.000108009 0.000024441 0.000005825 0.000137882 0.000133357 0.000239511 -0.000083320 -0.000008527 0.000005425 0.000021962 -0.000010098 0.000001044 -0.000006953 0.000033073 0.000023713 -0.000009435 -0.000027204 0.000029193 -0.000003029 -0.000012674 -0.000046913 0.000002232 -0.000001556 0.000031193 0.000019057 -0.000002150 0.000027040 -0.000008747 -0.000032918 0.000038137 -0.000041530 -0.000037894 -0.000013630 0.000004608 -0.000024878 -0.000049689 0.000009294 -0.000022376 258.13680639999984 AuxInfo=1/0/N:18,13,15,14,16,9,8,11,12,10,17,19,1,2,6,7,5,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:29FFOOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s8;s3s9;s6s8;s4s10;s8;s12s13;s11;s15;s5s7s16;s3;s1s2s4;s9;s13;s14;s15;s16;s7;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000005723 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H10F2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.13680639999984 0 1 AuxInfo=1/0/N:18,13,15,14,16,9,8,11,12,10,17,19,1,2,6,7,5,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:29FFOOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s8;s3s9;s6s8;s4s10;s8;s12s13;s11;s15;s5s7s16;s3;s1s2s4;s9;s13;s14;s15;s16;s7;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13847.inp" -scrdir="/scratch/" chk=000005723-Freq.chk nprocshared=4 mem=3GB #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 000005723 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 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000473 0.000104 0.122938 0.032070 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.301200e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1349.3027889379 210 496 210 69 69 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 29 29 29 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 0 258.13680639999984 AuxInfo=1/0/N:18,13,15,14,16,9,8,11,12,10,17,19,1,2,6,7,5,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:29FFOOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s8;s3s9;s6s8;s4s10;s8;s12s13;s11;s15;s5s7s16;s3;s1s2s4;s9;s13;s14;s15;s16;s7;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277166 0.000000 4.655690 5.248646 0.000000 2.254420 2.341236 2.927432 0.000000 11.876651 11.063648 8.570985 9.881474 0.000000 8.492353 7.974947 4.937538 6.448464 3.634813 0.000000 9.830416 9.244530 6.258273 7.799675 2.340889 1.365499 0.000000 6.307930 5.580520 3.698136 4.269325 5.621484 2.415128 3.665576 0.000000 5.805345 5.551929 2.371466 3.733154 6.379476 2.790641 4.155975 1.416997 0.000000 4.513049 4.528412 1.393842 2.449723 7.784934 4.201544 5.566588 2.474470 1.411468 0.000000 7.774065 6.988320 4.877768 5.756681 4.136696 1.351916 2.316859 1.487972 2.511402 3.823474 0.000000 3.561927 3.152905 2.517097 1.435256 8.450031 5.055616 6.395246 2.834424 2.432364 1.425459 4.322110 0.000000 5.657772 4.529399 4.236101 3.765456 6.540618 3.728810 4.856174 1.421243 2.440512 2.847026 2.541656 2.442819 0.000000 4.310612 3.164676 3.779845 2.481615 7.909555 4.868667 6.101271 2.454052 2.810355 2.464359 3.827741 1.409803 1.408128 0.000000 8.607522 7.525312 6.222124 6.683595 3.667794 2.433894 2.708128 2.583713 3.856557 5.055941 1.450975 5.270741 3.027916 4.435693 0.000000 9.962698 8.902137 7.337549 8.030583 2.451156 2.846500 2.397034 3.839497 4.974445 6.270367 2.463334 6.607169 4.406967 5.814362 1.379839 0.000000 10.626034 9.800126 7.434608 8.629214 1.265915 2.521037 1.429618 4.363702 5.183674 6.578322 2.876565 7.195934 5.279619 6.644477 2.473282 1.463379 0.000000 4.178097 5.073124 1.480612 2.810883 9.937521 6.310310 7.629845 4.929090 3.699952 2.499829 6.192597 3.075424 5.220428 4.456168 7.488426 8.649984 8.795983 0.000000 1.410768 1.442854 4.147991 1.399140 10.639024 7.356929 8.672627 5.071896 4.772488 3.614879 6.528223 2.419562 4.298085 2.938896 7.275208 8.641511 9.379807 4.034799 0.000000 6.615005 6.566942 2.541940 4.600311 6.050567 2.433956 3.724006 2.177673 1.092578 2.153844 2.718467 3.417255 3.434409 3.902872 4.167227 5.060719 4.953811 3.931797 5.699340 0.000000 6.365748 4.952381 5.329100 4.631385 6.379081 4.126486 5.038775 2.199543 3.444837 3.939524 2.795442 3.420019 1.093039 2.152197 2.715190 4.045905 5.160775 6.287309 4.963974 4.358529 0.000000 4.122098 2.482617 4.679180 2.713974 8.686006 5.849148 7.023242 3.446690 3.904518 3.451550 4.713428 2.170827 2.174794 1.094685 5.087804 6.457188 7.431913 5.140479 2.725799 4.996923 2.474562 0.000000 8.286992 6.984232 6.506409 6.475012 4.578202 3.412492 3.801008 2.819925 4.223950 5.218743 2.207075 5.132436 2.710701 4.063873 1.093155 2.139830 3.462710 7.677230 6.906520 4.766462 2.036787 4.510250 0.000000 10.689305 9.478860 8.341198 8.820858 2.731260 3.939623 3.391343 4.749408 5.970556 7.215884 3.470643 7.421726 5.097149 6.493777 2.170173 1.093232 2.186980 9.629170 9.334152 6.125829 4.534530 7.006244 2.499863 0.000000 10.416797 9.990503 6.541736 8.389598 2.535840 2.020047 1.025180 4.434473 4.666823 6.046511 3.217657 7.026866 5.718161 6.888352 3.732984 3.331580 2.099307 7.899389 9.331170 4.018661 5.993318 7.859492 4.825631 4.245986 0.000000 3.266702 4.547723 2.142395 2.443188 10.639221 7.009541 8.352751 5.416386 4.293036 2.952496 6.769430 3.141332 5.501034 4.536533 7.999514 9.221023 9.467131 1.100815 3.400702 4.664264 6.535243 5.062107 8.084022 10.163642 8.677363 0.000000 4.328056 4.845087 2.139539 2.770655 10.020883 6.453617 7.766191 4.961380 3.880132 2.723900 6.240329 3.061224 5.123291 4.317028 7.462497 8.645346 8.866459 1.104385 4.081955 4.221838 6.134333 4.911524 7.586761 9.587506 8.089871 1.801199 0.000000 5.070916 6.141704 2.049232 3.899143 10.296447 6.706865 7.962440 5.659791 4.324522 3.328258 6.792832 4.117674 6.132355 5.484460 8.158955 9.233367 9.220342 1.100428 5.074092 4.292998 7.213485 6.217398 8.458406 10.254586 8.096200 1.810112 1.808563 0.000000 2.073912 2.067213 4.397085 2.115277 10.264528 7.111660 8.379123 4.871049 4.710608 3.743108 6.247576 2.619914 4.081223 2.886716 6.914692 8.252962 9.021234 4.592518 1.104772 5.640082 4.671784 2.705305 6.524680 8.910266 9.063444 3.981886 4.812341 5.599692 0.000000 C12H10F2N2O3 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 0 258.13680639999984 AuxInfo=1/0/N:18,13,15,14,16,9,8,11,12,10,17,19,1,2,6,7,5,3,4/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.2,17.1/rA:29FFOOO1N2NC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s8;s3s9;s6s8;s4s10;s8;s12s13;s11;s15;s5s7s16;s3;s1s2s4;s9;s13;s14;s15;s16;s7;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9668537 0.1442370 0.1274275 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= 9045 NPrTT= 47400 LenC2= 7587 LenP2D= 24880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.05D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 200 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -996.609656019424 -996.587555158076 0.022100861348 -996.440942701456 0.146612456620 -996.606715432341 -0.165772730884 -996.875298258705 -0.268582826364 -996.904168718108 -0.028870459403 -996.922694460055 -0.018525741948 -996.925555065982 -0.002860605926 -996.926087057758 -0.000531991777 -996.926201836586 -0.000114778827 -996.926207767949 -0.000005931364 -996.926291218989 -0.000083451039 -996.926287138749 0.000004080239 -996.926291905409 -0.000004766659 -996.926291932695 -0.000000027286 -996.926291995484 -0.000000062789 -996.926292013006 -0.000000017522 -996.926292014813 -0.000000001807 -996.926292014842 -0.000000000029 -996.926292014833 0.000000000009 -996.926292015 20 9.924780385869e+02 -5.035448204976e+03 1.696741085436e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283722. IVT= 153772 IEndB= 153772 NGot= 402653184 MDV= 157066323 LenX= 157066323 LenY= 157021782 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= 22155 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250138762. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.08D-14 1.11D-09 XBig12= 7.89D+02 1.66D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.08D-14 1.11D-09 XBig12= 2.50D+02 3.58D+00. 87 vectors produced by pass 2 Test12= 1.08D-14 1.11D-09 XBig12= 1.52D+00 1.10D-01. 87 vectors produced by pass 3 Test12= 1.08D-14 1.11D-09 XBig12= 1.71D-03 4.76D-03. 76 vectors produced by pass 4 Test12= 1.08D-14 1.11D-09 XBig12= 3.46D-07 6.00D-05. 15 vectors produced by pass 5 Test12= 1.08D-14 1.11D-09 XBig12= 4.02D-11 9.48D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.11D-09 XBig12= 5.88D-15 9.35D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 442 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.684 -5.697 158.065 4.138 5.601 72.805 545.588 8.671 347.095 14.326 25.097 113.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1667.500S 2017-04-14T01:49:20.000+02:00 -24.30417 -24.29400 -18.84371 -18.80499 -18.74867 -14.09381 -14.07132 -10.13205 -10.02153 -9.99889 -9.99308 -9.97905 -9.95528 -9.95297 -9.94739 -9.94718 -9.93855 -9.93330 -9.92346 -1.16456 -1.10271 -1.02469 -0.98802 -0.97823 -0.94141 -0.81848 -0.79130 -0.76058 -0.72090 -0.71149 -0.66848 -0.64400 -0.62602 -0.61850 -0.58334 -0.57469 -0.54017 -0.52503 -0.51309 -0.50562 -0.49798 -0.46881 -0.45991 -0.45435 -0.42691 -0.42431 -0.42075 -0.41323 -0.39945 -0.39551 -0.38865 -0.38229 -0.37181 -0.36425 -0.36293 -0.35641 -0.35290 -0.34644 -0.34438 -0.33269 -0.31864 -0.31046 -0.29897 -0.27771 -0.27441 -0.25427 -0.21801 -0.21682 -0.21030 -0.11718 -0.08496 -0.05894 -0.02372 0.00887 0.02512 0.03525 0.04545 0.05247 0.05702 0.07290 0.08749 0.09309 0.09774 0.10257 0.10968 0.12256 0.13795 0.14829 0.15118 0.16653 0.16880 0.17442 0.17844 0.18535 0.19797 0.20676 0.21142 0.21939 0.23680 0.23884 0.24298 0.25082 0.25447 0.26596 0.27269 0.27884 0.28173 0.29400 0.30377 0.30774 0.30931 0.31510 0.32071 0.33065 0.33960 0.34553 0.35742 0.36166 0.37341 0.38069 0.38490 0.39817 0.40382 0.40680 0.41011 0.42055 0.42452 0.43416 0.44936 0.46018 0.47790 0.49191 0.49930 0.51831 0.52104 0.55196 0.55857 0.57583 0.58457 0.60963 0.62097 0.62840 0.65125 0.66129 0.69451 0.70843 0.73348 0.74692 0.76313 0.76635 0.77410 0.79704 0.81148 0.81541 0.82212 0.83130 0.84946 0.85208 0.87418 0.88372 0.89225 0.92966 0.93763 0.94519 0.94930 0.96730 1.00175 1.01394 1.03412 1.04635 1.05371 1.06451 1.08151 1.08241 1.08944 1.12789 1.14667 1.16544 1.20066 1.26895 1.28311 1.29968 1.33336 1.39779 1.47004 1.48353 1.68526 1.70102 1.74624 1.77656 1.96839 22.22057 22.30617 22.40436 22.48695 22.50856 22.52466 22.55392 22.59944 22.67632 22.69533 22.71028 22.76683 31.38423 31.51655 41.50423 41.54130 41.55240 52.88833 52.97003 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 F F O O O N N C C C C C C C C C C C C H H H H H H H H H H -0.165566 -0.198106 -0.273142 -0.253585 -0.262957 -0.015082 -0.408653 0.434374 -0.477522 0.215233 0.024908 0.201872 -0.393906 -0.361116 -0.197170 -0.284765 0.183199 -0.499238 0.159408 0.304679 0.221433 0.271081 0.229197 0.262593 0.352635 0.249155 0.226656 0.234998 0.219386 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 F F O O O N N C C C C C C C C C C C C -0.165566 -0.198106 -0.273142 -0.253585 -0.262957 -0.015082 -0.056018 0.434374 -0.172843 0.215233 0.024908 0.201872 -0.172473 -0.090035 0.032027 -0.022172 0.183199 0.211571 0.378794 0.00000 -6.72522814e-01 -3.69033390e-01 6.35198451e-02 2.94683747e+02 -5.69679625e+00 1.58065248e+02 4.13781036e+00 5.60062073e+00 7.28047462e+01 -9.7046 -3.4198 -1.7652 -0.0007 -0.0005 -0.0004 5.4039 29.3822 41.4290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.7285 29.3609 41.4212 48.5092 59.8630 80.4765 113.6171 137.6834 152.7190 197.4067 207.8936 246.6793 270.3054 306.7913 318.9892 364.0545 389.7814 404.9779 429.7294 453.5712 471.8039 505.2575 513.7342 533.6722 586.9715 596.8827 618.2206 634.1358 675.6824 718.3180 743.7537 764.7089 783.4822 800.3755 813.2771 834.4080 848.3724 914.0637 927.0168 939.4179 965.8767 975.4681 982.8442 1019.9800 1032.6320 1053.2610 1106.7369 1113.7925 1114.6221 1154.6293 1187.8293 1200.4298 1224.6538 1245.7374 1262.3531 1283.7951 1310.6973 1312.1225 1380.4130 1388.1518 1390.0246 1419.2689 1448.3758 1459.3974 1467.0352 1493.0750 1497.8402 1569.9248 1583.1887 1611.9879 1665.6260 2997.9711 3062.3608 3107.9137 3132.8718 3150.5705 3159.4060 3174.1747 3182.7184 3187.0315 3512.5250 4.5635 7.2551 10.8129 2.6213 11.9026 8.4763 7.2705 1.9002 4.4085 8.6861 2.1025 8.8917 5.3722 6.4801 4.5076 4.0994 7.9753 7.6367 7.3755 4.7286 5.2704 5.7190 2.6559 8.8825 8.8170 5.2819 8.3159 3.9207 7.0972 4.1343 4.2581 6.9047 1.2863 7.2644 1.5334 1.7041 7.2383 8.3143 1.4960 1.3596 3.7408 8.6155 1.3160 6.0189 4.1457 2.8575 1.4943 2.1984 1.6388 1.4412 2.0065 3.8037 2.1843 1.9513 1.6438 1.2033 1.7509 1.5176 3.4744 2.7283 4.0035 1.9529 1.4051 1.0513 1.0514 3.2574 3.0528 6.4890 6.5257 6.6373 6.3985 1.0305 1.0886 1.1027 1.1056 1.0883 1.0895 1.0942 1.0919 1.0980 1.0788 0.0002 0.0037 0.0109 0.0036 0.0251 0.0323 0.0553 0.0212 0.0606 0.1994 0.0535 0.3188 0.2313 0.3594 0.2702 0.3201 0.7139 0.7379 0.8025 0.5732 0.6912 0.8602 0.4130 1.4905 1.7898 1.1087 1.8726 0.9289 1.9091 1.2569 1.3878 2.3790 0.4652 2.7418 0.5976 0.6990 3.0694 4.0929 0.7575 0.7069 2.0562 4.8301 0.7490 3.6894 2.6046 1.8677 1.0784 1.6068 1.1996 1.1320 1.6680 3.2295 1.9301 1.7841 1.5433 1.1685 1.7722 1.5394 3.9007 3.0976 4.5575 2.3177 1.7367 1.3193 1.3332 4.2785 4.0354 9.4230 9.6370 10.1617 10.4589 5.4570 6.0150 6.2757 6.3934 6.3649 6.4076 6.4953 6.5165 6.5708 7.8424 0.5961 1.2145 2.1574 8.6414 2.7803 1.6180 1.5988 1.8007 5.1606 1.2111 3.4059 1.1278 4.8974 7.4343 2.9682 1.7268 9.0023 2.1064 16.3881 1.9812 4.6386 8.9427 15.1048 8.0820 10.0745 2.3011 3.1982 3.3655 6.6021 1.2719 3.0310 11.8906 107.2914 12.5766 20.9098 46.3252 10.8065 268.3079 24.4346 7.5167 78.4634 56.2675 0.0605 180.3308 304.3347 231.8108 37.8969 96.0721 44.7415 23.1048 27.3974 87.5621 170.3230 3.9163 100.5899 42.2660 102.6928 21.7850 47.4905 34.1562 24.4510 39.7763 9.3286 12.0181 32.3774 1.0266 184.3285 38.4850 107.6790 41.8200 412.8157 64.4798 27.6731 32.8493 19.3523 4.8791 3.0616 5.6184 2.7404 5.2644 54.9089 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.03 0.02 0.00 -0.02 0.09 0.00 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