Gaussian 09 GINC-KIMIK2069 CBGUSER 000214913 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 357.2247095999997 0 1 AuxInfo=1/0/N:17,18,10,11,24,23,25,21,19,26,9,12,20,22,16,13,15,14,27,1,2,3,8,7,5,6,4/E:(1,2)(3,4)(20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:48FFFONNN2N2CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s5;s5;s4s9;;s4s7s13;s6s8s13;s6;s10;s11;s13;s16;s16;s20;s19;s21;s22s24;s8s23;s1s2s3s22;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14950.inp" -scrdir="/scratch/" chk=000214913.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214913 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 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 12 14 9 10 11 7 15 16 14 15 26 12 28 29 17 30 31 18 32 33 34 35 14 15 19 20 21 36 37 38 39 40 41 23 42 22 43 24 44 25 27 26 45 25 46 47 48 1.3438 1.3447 1.3446 1.483 1.3431 1.4948 1.4994 1.5017 1.3943 1.4074 1.4343 1.3584 1.3737 1.3465 1.5337 1.1113 1.1123 1.5289 1.1145 1.1112 1.529 1.1133 1.1114 1.1021 1.1019 1.4478 1.4457 1.3993 1.4099 1.4072 1.0956 1.0992 1.0949 1.0958 1.0994 1.0948 1.3875 1.0905 1.3983 1.0965 1.3952 1.096 1.4005 1.5069 1.4227 1.087 1.398 1.0914 1.0903 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 9 9 10 7 7 15 6 15 5 5 5 12 12 28 5 5 5 17 17 30 5 5 5 18 18 32 4 4 4 9 9 34 14 14 15 4 4 7 6 6 8 6 6 20 10 10 10 36 36 37 11 11 11 39 39 40 13 13 23 16 16 22 16 16 24 20 20 25 19 19 26 21 21 25 22 22 24 8 8 23 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 14 10 11 11 15 16 16 14 26 12 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 9 34 35 34 35 35 15 19 19 7 13 13 8 13 13 20 21 21 36 37 38 37 38 38 39 40 41 40 41 41 23 42 42 22 43 43 24 44 44 25 27 27 26 45 45 25 46 46 24 47 47 23 48 48 2 3 22 3 22 22 116.2726 112.1551 111.1852 111.8949 110.2003 119.5767 130.2231 107.2507 115.3406 105.8284 114.2407 111.6274 110.1407 109.4567 105.5489 110.0818 107.7736 112.8452 109.0348 110.3431 106.6093 109.7622 108.3935 112.7615 108.9487 110.2369 106.6123 101.7865 108.5738 108.4201 113.4009 113.8699 110.2444 104.1988 136.8668 118.9344 126.1797 122.6117 111.2084 129.3149 107.1418 123.5433 119.3319 120.303 120.3651 112.2807 110.8253 111.0235 106.8878 107.8271 107.7842 112.1482 110.879 111.0459 106.8075 107.9183 107.8336 117.5712 120.2757 122.1531 119.1413 119.9851 120.8736 119.2878 121.2273 119.4849 120.9034 118.1335 120.9631 120.1096 120.7879 119.1025 121.0248 119.3353 119.6399 119.2776 121.307 119.4154 124.5008 115.5317 119.9675 103.3771 103.3922 116.3173 103.8246 114.2011 114.1951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 14 14 14 12 12 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 16 7 7 16 16 7 7 15 15 6 6 26 26 15 15 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 15 15 19 19 14 14 19 19 14 14 15 15 6 6 21 21 6 6 20 20 13 13 42 42 16 16 43 43 16 16 44 44 20 20 27 27 20 20 20 25 25 25 19 19 45 45 21 21 46 46 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 12 12 12 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 15 15 15 15 16 16 16 16 14 14 15 15 26 26 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 26 26 26 26 25 25 25 25 9 34 35 7 13 12 28 29 12 28 29 17 30 31 17 30 31 18 32 33 18 32 33 14 14 8 13 8 13 20 21 20 21 4 13 6 13 23 48 4 34 35 4 34 35 4 34 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 4 7 4 7 6 8 6 8 23 42 23 42 22 43 22 43 24 44 24 44 26 45 26 45 25 27 25 27 25 46 25 46 24 47 24 47 1 2 3 1 2 3 8 48 8 48 22 47 22 47 -179.8132 -59.9371 59.8425 -0.5926 179.5394 -137.1133 101.5437 -18.1109 96.756 -24.587 -144.2416 71.6822 -169.5114 -52.0746 -162.5736 -43.7672 73.6696 -158.9065 -40.019 77.7722 74.819 -166.2936 -48.5023 0.0092 -179.9999 179.9903 -0.0048 0.0006 -179.9945 -0.256 179.7522 179.7329 -0.259 -179.8906 -0.01 179.9924 -0.0132 -0.0001 -179.9975 -174.2838 69.3025 -57.8403 -50.33 -166.7436 66.1136 65.2884 -51.1252 -178.268 -68.6465 50.808 170.5619 173.3227 -67.2229 52.531 56.5527 176.0072 -64.2389 -68.9182 50.3827 170.249 172.5368 -68.1624 51.704 55.8744 175.1753 -64.9584 179.8926 0.007 -0.1313 179.983 -0.0012 -179.9966 -179.9825 0.0221 -179.9899 0.0059 -0.0164 179.9793 -179.9631 0.0543 0.0288 -179.9539 179.9775 -0.022 -0.0143 179.9862 0.0042 179.9956 -179.9915 0.0 -0.0278 179.9878 179.9547 -0.0297 -0.0017 179.9962 179.9979 -0.0043 0.0122 -179.9823 179.9961 0.0017 -179.6916 -59.3417 59.9427 0.324 120.6739 -120.0417 0.0046 -179.9981 -179.9869 0.0103 0.0028 179.9974 -179.995 -0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 288 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 48 48 48 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= 20910 NPrTT= 107583 LenC2= 16220 LenP2D= 48725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 5.90D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00173 0.00235 0.00357 0.00424 0.00482 0.00500 0.00612 0.01148 0.01398 0.01567 0.01646 0.01681 0.01706 0.01785 0.01894 0.01942 0.01949 0.02001 0.02026 0.02043 0.02072 0.02107 0.02120 0.02136 0.02163 0.02188 0.02205 0.02238 0.02293 0.03329 0.04252 0.04406 0.04637 0.05277 0.05345 0.05425 0.05444 0.05507 0.05542 0.05562 0.05596 0.05676 0.08844 0.09210 0.09341 0.10456 0.11005 0.11185 0.12034 0.12892 0.12924 0.13192 0.15308 0.15466 0.15771 0.15896 0.15984 0.16001 0.16002 0.16003 0.16005 0.16017 0.16036 0.16043 0.16066 0.18476 0.19740 0.21049 0.21550 0.22020 0.22110 0.22429 0.23058 0.23390 0.23472 0.23668 0.23857 0.24652 0.24912 0.24941 0.25012 0.25054 0.25337 0.25771 0.26351 0.27917 0.29096 0.29578 0.29856 0.31617 0.32179 0.32281 0.32367 0.32387 0.32439 0.32656 0.32865 0.33471 0.33475 0.33669 0.33765 0.33800 0.33827 0.34001 0.34182 0.34214 0.34256 0.34292 0.34401 0.34602 0.34650 0.34758 0.34863 0.35174 0.35986 0.36157 0.37724 0.38168 0.40607 0.41035 0.41159 0.42217 0.43219 0.43731 0.44106 0.45330 0.45430 0.46322 0.46719 0.47191 0.47727 0.49685 0.50689 0.51728 0.54647 0.55686 0.57155 RFO step: Lambda=-1.56388986D-07. 1 2 0.00086720 0.00000051 0.00000040 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.67999 2.67469 2.69773 2.82722 2.58740 2.80073 2.80871 2.81287 2.68336 2.64581 2.68889 2.55179 2.57200 2.57350 2.89633 2.10694 2.08625 2.91092 2.08811 2.11574 2.91100 2.09073 2.11549 2.08666 2.08983 2.72518 2.71661 2.66676 2.67573 2.68372 2.08921 2.08579 2.09006 2.08803 2.08573 2.09012 2.66596 2.06724 2.66334 2.06260 2.66408 2.06441 2.67428 2.83753 2.69381 2.06653 2.66515 2.06871 2.06687 2.07037 2.02620 1.98755 1.97193 1.98550 1.93030 2.07057 2.28231 1.84508 2.00267 1.90745 1.96689 1.91610 1.91060 1.89761 1.86376 1.96940 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0.00032 0.00030 0.00019 0.00032 0.00029 -0.00050 -0.00050 -0.00048 -0.00047 -0.00047 -0.00044 -0.00028 -0.00028 -0.00027 -0.00033 -0.00033 -0.00033 -0.00012 -0.00028 0.00010 0.00018 0.00030 0.00037 0.00017 0.00040 -0.00004 0.00019 0.00017 0.00001 0.00009 0.00001 0.00001 0.00003 0.00036 0.00037 0.00035 0.00026 0.00027 0.00025 0.00026 0.00027 0.00025 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00005 -0.00012 -0.00014 -0.00015 -0.00011 -0.00013 -0.00014 -0.00014 -0.00015 -0.00016 -0.00007 0.00010 -0.00016 0.00001 -0.00017 -0.00009 -0.00009 -0.00002 0.00012 0.00007 0.00002 -0.00003 0.00024 0.00014 0.00001 -0.00009 -0.00016 -0.00025 0.00007 -0.00002 -0.00001 0.00000 0.00005 0.00005 -0.00002 -0.00007 0.00008 0.00003 -0.00014 0.00000 -0.00005 0.00009 -0.00004 -0.00011 0.00001 -0.00005 0.00202 0.00191 0.00209 0.00197 0.00186 0.00204 -0.00001 -0.00003 -0.00001 -0.00004 0.00012 0.00019 -0.00001 0.00005 -0.00021 0.00015 0.00031 0.00010 0.00004 0.00008 -0.00004 0.00003 -0.00004 -0.00004 -0.00002 0.00003 -0.00004 -0.00002 -0.00002 -0.00004 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00006 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00003 -0.00001 0.00003 0.00006 -0.00019 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00009 0.00004 -0.00006 0.00001 0.00022 -0.00024 0.00001 -0.00006 -0.00013 -0.00001 0.00008 0.00006 0.00005 -0.00004 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00007 -0.00004 0.00002 -0.00003 0.00000 0.00007 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00006 -0.00006 -0.00001 0.00004 -0.00003 -0.00011 0.00000 0.00011 0.00019 -0.00019 0.00000 0.00003 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00015 -0.00016 0.00002 -0.00004 0.00003 0.00000 0.00012 -0.00012 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00002 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-0.00165 -0.00178 0.00004 0.00000 0.00005 0.00001 0.00007 0.00008 0.00006 0.00007 2.67978 2.67485 2.69805 2.82732 2.58744 2.80081 2.80867 2.81290 2.68332 2.64577 2.68886 2.55183 2.57196 2.57348 2.89631 2.10690 2.08628 2.91091 2.08814 2.11573 2.91099 2.09075 2.11547 2.08665 2.08982 2.72518 2.71660 2.66675 2.67574 2.68366 2.08919 2.08578 2.09006 2.08801 2.08571 2.09012 2.66593 2.06724 2.66330 2.06257 2.66407 2.06444 2.67434 2.83734 2.69383 2.06653 2.66514 2.06871 2.06687 2.07037 2.02615 1.98764 1.97197 1.98544 1.93032 2.07080 2.28207 1.84508 2.00261 1.90731 1.96688 1.91618 1.91066 1.89766 1.86372 1.96940 1.87738 1.94504 1.89320 1.91676 1.85749 1.97332 1.87999 1.94085 1.89338 1.91697 1.85449 1.86081 1.90658 1.89567 1.94549 1.95959 1.89447 1.82545 2.38804 2.06969 2.15692 2.16822 1.95805 2.23080 1.86588 2.18651 2.07470 2.10832 2.10016 1.95379 1.92115 1.92780 1.88427 1.87644 1.89874 1.95385 1.92289 1.92712 1.88325 1.87702 1.89798 2.04215 2.11482 2.12621 2.07939 2.08396 2.11979 2.08253 2.08255 2.11810 2.11812 2.08005 2.08432 2.09241 2.11183 2.07894 2.11493 2.07975 2.08850 2.07123 2.10094 2.11096 2.17299 2.01433 2.09586 1.86007 1.83826 1.96814 1.84215 1.97523 1.96889 3.13931 -1.03943 1.02407 -0.00494 3.13814 -2.44706 1.70779 -0.36719 1.53594 -0.59239 -2.66737 1.27989 -2.91590 -0.88616 -2.70967 -0.62227 1.40747 -2.65787 -0.56612 1.45927 1.32404 -2.86739 -0.84200 -0.00085 3.14156 -3.14140 0.00032 -0.00075 3.14096 0.00287 -3.13675 -3.13771 0.00586 -3.13920 0.00106 3.14142 -0.00031 0.00019 -3.14141 -3.06230 1.14159 -0.98831 -0.90046 -2.97976 1.17352 1.12958 -0.94972 -3.07962 -1.07548 1.02028 3.11734 3.12947 -1.05796 1.03910 1.10604 -3.08138 -0.98433 -1.07498 1.02071 3.11751 3.12414 -1.06336 1.03345 1.10408 -3.08342 -0.98662 3.13937 -0.00087 -0.00176 3.14118 0.00030 -3.14117 3.14154 0.00006 3.14140 -0.00034 0.00031 -3.14143 -3.13592 -0.00428 0.00370 3.13534 3.13531 -0.00222 -0.00428 3.14138 -0.00042 3.14119 3.14132 -0.00025 -0.00253 -3.10368 -3.13396 0.04807 0.00369 -3.13697 3.14114 0.00047 0.00192 3.13193 3.10297 -0.05020 -2.59877 -0.48564 1.60449 0.58247 2.69560 -1.49745 0.00018 -3.14141 -3.14144 0.00016 -0.00251 -3.13245 3.13816 0.00821 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000019 0.004206 0.000867 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.966396e-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 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 27 27 27 12 14 9 10 11 7 15 16 14 15 26 12 28 29 17 30 31 18 32 33 34 35 14 15 19 20 21 36 37 38 39 40 41 23 42 22 43 24 44 25 27 26 45 25 46 47 48 1.4182 1.4154 1.4276 1.4961 1.3692 1.4821 1.4863 1.4885 1.42 1.4001 1.4229 1.3504 1.361 1.3618 1.5327 1.1149 1.104 1.5404 1.105 1.1196 1.5404 1.1064 1.1195 1.1042 1.1059 1.4421 1.4376 1.4112 1.4159 1.4202 1.1056 1.1038 1.106 1.1049 1.1037 1.106 1.4108 1.0939 1.4094 1.0915 1.4098 1.0924 1.4152 1.5016 1.4255 1.0936 1.4103 1.0947 1.0937 1.0956 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 12 9 9 10 7 7 15 6 15 5 5 5 12 12 28 5 5 5 17 17 30 5 5 5 18 18 32 4 4 4 9 9 34 14 14 15 4 4 7 6 6 8 6 6 20 10 10 10 36 36 37 11 11 11 39 39 40 13 13 23 16 16 22 16 16 24 20 20 25 19 19 26 21 21 25 22 22 24 8 8 23 1 1 1 2 2 3 4 5 5 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 14 10 11 11 15 16 16 14 26 12 28 29 28 29 29 17 30 31 30 31 31 18 32 33 32 33 33 9 34 35 34 35 35 15 19 19 7 13 13 8 13 13 20 21 21 36 37 38 37 38 38 39 40 41 40 41 41 23 42 42 22 43 43 24 44 44 25 27 27 26 45 45 25 46 46 24 47 47 23 48 48 2 3 22 3 22 22 116.0925 113.8782 112.9834 113.7607 110.5982 118.6352 130.7666 105.7151 114.7447 109.2886 112.6947 109.7844 109.4692 108.725 106.7858 112.8382 107.5663 111.4412 108.4723 109.8242 106.425 113.064 107.7118 111.2045 108.4812 109.8359 106.2543 106.6129 109.2405 108.6159 111.4685 112.278 108.5438 104.5906 136.8213 118.5881 123.583 124.2275 112.1894 127.8215 106.9067 125.2718 118.8608 120.8087 120.3304 111.9424 110.0726 110.4569 107.96 107.5121 108.7907 111.9464 110.1742 110.4172 107.9015 107.5453 108.7465 117.0073 121.1698 121.8229 119.1403 119.3934 121.4638 119.3191 119.3238 121.3566 121.3591 119.1717 119.4292 119.8843 120.9999 119.1157 121.1765 119.1601 119.6634 118.674 120.3728 120.9498 124.5038 115.4136 120.0827 106.5766 105.3222 112.7579 105.5501 113.1733 112.8141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 14 14 14 12 12 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 15 16 7 7 16 16 7 7 15 15 6 6 26 26 15 15 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 15 15 19 19 14 14 19 19 14 14 15 15 6 6 21 21 6 6 20 20 13 13 42 42 16 16 43 43 16 16 44 44 20 20 27 27 20 20 20 25 25 25 19 19 45 45 21 21 46 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 12 12 12 14 14 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 7 7 15 15 15 15 16 16 16 16 14 14 15 15 26 26 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 27 27 26 26 26 26 25 25 25 9 34 35 7 13 12 28 29 12 28 29 17 30 31 17 30 31 18 32 33 18 32 33 14 14 8 13 8 13 20 21 20 21 4 13 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-177.8316 -179.5704 2.7435 0.2091 -179.7382 179.9717 0.0244 0.1154 179.4524 177.7956 -2.8673 -148.7984 -27.7274 92.0358 33.4702 154.5412 -85.6956 0.0077 -179.9893 -179.9941 0.0088 -0.1474 -179.4805 179.7996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.2247095999997 AuxInfo=1/0/N:17,18,10,11,24,23,25,21,19,26,9,12,20,22,16,13,15,14,27,1,2,3,8,7,5,6,4/E:(1,2)(3,4)(20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:48FFFONNN2N2CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s5;s5;s4s9;;s4s7s13;s6s8s13;s6;s10;s11;s13;s16;s16;s20;s19;s21;s22s24;s8s23;s1s2s3s22;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.109506 0.000000 2.109656 2.116592 0.000000 8.630171 7.212400 7.220689 0.000000 9.734086 7.991583 8.030485 3.656132 0.000000 6.117097 5.274031 5.279612 3.523250 6.554257 0.000000 6.400978 5.207927 5.214128 2.408947 5.166777 1.394314 0.000000 7.952573 7.448844 7.455135 4.851723 8.401270 2.513540 3.638249 0.000000 9.686599 8.043177 8.048211 2.341032 1.494827 5.613339 4.288942 7.187952 0.000000 10.835621 9.181904 9.003635 4.744637 1.499428 7.761416 6.387273 9.526875 2.484616 0.000000 10.101086 8.187068 8.584747 4.398543 1.501708 7.159710 5.809781 8.994870 2.472266 2.486515 0.000000 8.246390 6.669124 6.673068 1.482957 2.416042 4.176966 2.811108 6.002309 1.533665 3.640312 3.264198 0.000000 8.379895 7.358397 7.366041 2.448706 6.090653 2.295703 2.316111 2.484374 4.783084 7.170238 6.733607 3.771788 0.000000 7.759262 6.519301 6.526641 1.343087 4.790219 2.216443 1.358370 3.612280 3.610578 5.939008 5.473612 2.401312 1.447841 0.000000 7.411191 6.642756 6.649362 3.577391 7.056952 1.407396 2.297843 1.373746 5.889821 8.204722 7.671954 4.649129 1.445714 2.283241 0.000000 4.844195 4.306484 4.309693 4.810108 7.460659 1.434278 2.444473 3.204146 6.710911 8.682257 8.018289 5.201361 3.708047 3.570812 2.577788 0.000000 10.559145 9.122801 8.593362 4.911706 2.481920 7.643997 6.329304 9.416152 3.070380 1.528854 3.807916 3.873413 7.173296 5.969632 8.120484 8.500986 0.000000 9.951518 8.000664 8.455125 5.616786 2.479010 7.967133 6.624472 10.022934 3.781974 3.098832 1.528953 4.304780 7.896993 6.550676 8.676624 8.618205 4.273234 0.000000 9.727131 8.738406 8.746550 3.197616 6.781093 3.611274 3.702157 2.882888 5.349323 7.736329 7.399260 4.666716 1.399289 2.647865 2.450624 4.968336 7.783459 8.702198 0.000000 3.683807 2.977734 2.982172 5.179181 7.174872 2.454831 2.813214 4.594452 6.696518 8.387295 7.690925 5.165825 4.696765 4.151551 3.809345 1.409904 8.189632 8.053261 6.052673 0.000000 5.063763 5.005374 5.005296 5.987343 8.835869 2.464544 3.730413 3.053900 8.018969 10.050052 9.379304 6.533691 4.439792 4.676657 3.056367 1.407162 9.837739 10.000477 5.488183 2.444126 0.000000 2.423230 2.395846 2.395693 6.570862 8.354277 3.729943 4.211458 5.551282 7.996752 9.541940 8.819727 6.477861 6.016824 5.546717 4.992898 2.421379 9.300503 9.018142 7.338507 1.398284 2.802160 0.000000 10.130999 9.351386 9.359298 4.546710 8.159096 4.126360 4.620210 2.450990 6.734935 9.117370 8.753150 5.994679 2.383373 3.811265 2.741175 5.286825 9.117517 10.037786 1.387509 6.550518 5.451089 7.708053 0.000000 4.220846 4.662675 4.659576 7.215094 9.799463 3.734078 4.862670 4.376680 9.117796 11.013296 10.306492 7.598783 5.818307 5.942861 4.449674 2.418211 10.761543 10.771503 6.883371 2.802431 1.395249 2.414731 6.807552 0.000000 2.823224 3.488611 3.484446 7.477722 9.600198 4.238572 5.068942 5.474675 9.121891 10.799098 10.070550 7.588912 6.498857 6.318548 5.262551 2.804320 10.533897 10.342949 7.706528 2.434807 2.431413 1.400536 7.829807 1.397996 0.000000 9.297947 8.742244 8.749308 5.183636 8.835054 3.659523 4.551735 1.346475 7.497650 9.883647 9.425551 6.516367 2.748916 4.144247 2.298592 4.524749 9.812962 10.589734 2.435156 5.895813 4.378350 6.893110 1.422743 5.664342 6.807034 0.000000 1.343808 1.344651 1.344563 7.296921 8.445602 4.946679 5.104958 6.982225 8.352873 9.571413 8.847492 6.904991 7.162952 6.461977 6.295760 3.790692 9.322902 8.789211 8.533529 2.492586 4.308850 1.506889 9.035666 3.805873 2.530576 8.312694 0.000000 10.300149 8.593536 8.795995 2.487395 2.198508 5.880949 4.646998 7.203370 1.111259 3.138696 2.574082 2.181902 4.760986 3.781125 5.975957 7.067410 3.984643 4.070902 5.126351 7.186705 8.314250 8.516936 6.497219 9.474300 9.577348 7.374705 8.964634 0.000000 10.231145 8.727586 8.499877 2.608734 2.167308 5.934860 4.682854 7.318991 1.112260 2.523920 3.371862 2.173857 4.896118 3.875926 6.078049 7.090734 2.697659 4.621764 5.304627 7.169013 8.350878 8.484666 6.672812 9.490378 9.563067 7.522700 8.899044 1.770500 0.000000 11.113666 9.405532 9.297051 5.686268 2.123822 8.552913 7.162205 10.441654 3.421808 1.114496 2.586554 4.463367 8.123481 6.836351 9.097376 9.376686 2.165854 2.648380 8.749627 8.948653 10.768437 10.021330 10.133247 11.654754 11.330907 10.859090 9.897812 3.996306 3.616856 0.000000 11.781094 10.115479 9.975544 4.993968 2.185569 8.270379 6.929088 9.818199 2.728625 1.111172 2.896888 4.143877 7.381719 6.283265 8.545295 9.308605 2.180196 3.748176 7.755581 9.146910 10.642552 10.363231 9.129756 11.687086 11.574825 10.029934 10.493189 3.065043 2.562252 1.784596 0.000000 9.576345 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1.4465 6.0164 -134.8340 -156.6470 -160.8453 10.4713 1.1954 1.7515 15.9415 -5.8716 -10.0699 10.4713 1.1954 1.7515 -58.1212 -178.4100 60.9473 16.5707 -14.0607 16.4516 -9.7761 -2.1488 56.0219 -5.7115 -10775.1829 -5950.6142 -1009.4526 -45.1730 -452.9882 -42.2553 337.2870 -515.5007 441.7914 -3106.8799 -2147.3615 -1281.1879 165.1150 -204.9953 -59.7932 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.2247095999997 AuxInfo=1/0/N:17,18,10,11,24,23,25,21,19,26,9,12,20,22,16,13,15,14,27,1,2,3,8,7,5,6,4/E:(1,2)(3,4)(20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:48FFFONNN2N2CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s5;s5;s4s9;;s4s7s13;s6s8s13;s6;s10;s11;s13;s16;s16;s20;s19;s21;s22s24;s8s23;s1s2s3s22;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271547 0.000000 2.262568 2.263770 0.000000 8.520288 6.738049 7.747679 0.000000 9.448713 7.222454 8.549806 3.743416 0.000000 6.071277 5.067152 5.609318 3.535455 6.573382 0.000000 6.327147 4.838110 5.682549 2.396570 5.156006 1.419972 0.000000 7.886586 7.329659 7.595290 4.881459 8.470639 2.479873 3.641007 0.000000 9.460095 7.349104 8.569073 2.428700 1.482081 5.651680 4.286023 7.290581 0.000000 10.612384 8.368520 9.524802 4.846035 1.486303 7.811235 6.404406 9.634329 2.487777 0.000000 9.504150 7.289020 8.927356 4.453084 1.488505 7.065405 5.687069 8.991432 2.476895 2.491495 0.000000 8.088214 6.071109 7.240435 1.496101 2.458935 4.177207 2.782761 6.016011 1.532674 3.697263 3.230280 0.000000 8.302016 7.067644 7.733629 2.485077 6.200609 2.279814 2.318192 2.485703 4.913048 7.310396 6.799412 3.806240 0.000000 7.671680 6.137838 6.995490 1.369193 4.876470 2.208726 1.350351 3.602142 3.703365 6.048754 5.494370 2.432061 1.442103 0.000000 7.362838 6.460160 6.931234 3.604766 7.124885 1.400104 2.318511 1.361043 5.981466 8.305296 7.662155 4.667961 1.437566 2.278319 0.000000 4.825286 4.212196 4.530095 4.799238 7.417354 1.422897 2.444893 3.163823 6.694509 8.669961 7.831147 5.168058 3.683111 3.547560 2.566449 0.000000 10.565748 8.380704 9.187259 5.116789 2.521734 7.827782 6.481338 9.643011 3.155304 1.540391 3.819201 4.045756 7.422702 6.196836 8.343850 8.629302 0.000000 9.157279 6.931918 8.641470 5.642456 2.526886 7.773067 6.424619 9.910853 3.798092 3.187676 1.540434 4.268205 7.890961 6.514121 8.573233 8.307218 4.312610 0.000000 9.661615 8.475226 9.105159 3.245588 6.942201 3.605585 3.714553 2.901596 5.530439 7.930731 7.555639 4.722577 1.411186 2.653141 2.449391 4.954981 8.069384 8.794922 0.000000 3.670117 2.812559 3.298475 5.137107 7.055071 2.444269 2.786847 4.558498 6.605394 8.294858 7.400154 5.090547 4.663644 4.113644 3.796850 1.415933 8.240162 7.628395 6.033117 0.000000 5.055533 5.058432 5.022880 6.005979 8.818655 2.472133 3.754272 3.032062 8.039085 10.066422 9.218281 6.525303 4.441440 4.677646 3.068652 1.420162 9.994420 9.699000 5.499302 2.460210 0.000000 2.431761 2.435292 2.440282 6.536962 8.205217 3.730280 4.196182 5.529143 7.890567 9.416912 8.478845 6.401145 5.998288 5.520645 4.994819 2.436126 9.318971 8.515387 7.334425 1.409377 2.819399 0.000000 10.075208 9.168847 9.630674 4.613815 8.335675 4.120209 4.645666 2.466980 6.935599 9.333632 8.920735 6.065074 2.406201 3.829563 2.739713 5.271907 9.426300 10.127963 1.410763 6.536555 5.452020 7.708002 0.000000 4.227261 4.838376 4.488673 7.233202 9.747015 3.751019 4.886702 4.375563 9.111858 10.992612 10.087637 7.580308 5.831178 5.949580 4.475483 2.442349 10.884426 10.391128 6.909054 2.825529 1.409770 2.430449 6.825781 0.000000 2.842192 3.700302 3.251490 7.478976 9.494392 4.258249 5.083215 5.475098 9.065982 10.719569 9.776776 7.546756 6.507877 6.319431 5.288487 2.835464 10.598596 9.876856 7.730159 2.462709 2.456631 1.415170 7.851723 1.410335 0.000000 9.243525 8.624070 8.921300 5.235108 8.961833 3.642881 4.569900 1.361837 7.654585 10.050865 9.511106 6.561118 2.761928 4.150049 2.293188 4.501077 10.087099 10.578166 2.454855 5.875841 4.368392 6.886759 1.425501 5.673897 6.821229 0.000000 1.418187 1.415387 1.427579 7.262805 8.261093 4.954585 5.094578 6.959205 8.214000 9.398447 8.458750 6.825769 7.148810 6.444204 6.300286 3.808190 9.280784 8.226715 8.532463 2.510789 4.320368 1.501556 9.038305 3.805598 2.519040 8.306203 0.000000 10.051114 7.989866 9.346356 2.593544 2.171349 5.959162 4.675567 7.366616 1.114944 3.099387 2.610493 2.175157 4.940940 3.904634 6.117271 7.091461 4.029117 4.116706 5.366034 7.130859 8.381479 8.447257 6.762637 9.515475 9.563725 7.596367 8.859930 0.000000 10.076924 8.000981 8.989469 2.688198 2.126742 5.991762 4.691601 7.455022 1.103997 2.515917 3.380675 2.157382 5.047828 3.975586 6.194072 7.095001 2.757948 4.637493 5.513668 7.094009 8.398787 8.397515 6.908125 9.513853 9.532233 7.715552 8.767898 1.781252 0.000000 10.831899 8.563262 9.809182 5.769922 2.102718 8.576250 7.158170 10.515486 3.403511 1.104981 2.546824 4.510432 8.237358 6.925106 9.169217 9.334996 2.161573 2.742453 8.918220 8.828395 10.749097 9.860924 10.321219 11.593508 11.210145 10.994374 9.691042 3.925746 3.594178 0.000000 11.547876 9.319674 10.498265 5.063980 2.163142 8.309350 6.928340 9.928989 2.713325 1.119599 2.951086 4.161631 7.511585 6.370648 8.638816 9.290420 2.189992 3.898376 7.945049 9.049172 10.659793 10.239407 9.349562 11.671784 11.500814 10.202553 10.323348 2.989760 2.556259 1.781603 0.000000 8.949314 6.811185 8.561412 3.937937 2.107541 6.337547 5.022062 8.214233 2.514408 3.405341 1.106367 2.868149 6.107899 4.850047 6.914938 7.107781 4.618300 2.162748 6.893435 6.750981 8.458160 7.852828 8.212783 9.345433 9.096395 8.748098 7.943554 2.436612 3.585084 3.620530 3.796560 0.000000 10.571753 8.373895 10.040237 5.036218 2.162009 7.902464 6.543759 9.666540 2.957571 2.694153 1.119470 4.007045 7.389764 6.182586 8.367809 8.756694 4.204155 2.190084 7.983029 8.412929 10.121935 9.523281 9.354847 11.045674 10.794982 10.066199 9.544676 2.750763 3.724038 2.657229 2.748169 1.780618 0.000000 7.635493 5.613252 6.529343 2.132226 2.775479 4.101292 2.734066 6.103300 2.192526 3.803713 3.779748 1.104211 4.093020 2.713568 4.761686 4.934136 3.754201 4.550336 5.123806 4.716350 6.308719 5.966302 6.398627 7.277576 7.151058 6.763588 6.303781 3.101929 2.479639 4.593864 4.449802 3.609233 4.668706 0.000000 7.462223 5.428263 6.877860 2.125472 2.718525 4.077945 2.710156 6.084643 2.203906 4.152433 2.987560 1.105888 4.079540 2.697788 4.742637 4.909157 4.714900 3.843600 5.115486 4.692324 6.282626 5.940666 6.388399 7.249426 7.123537 6.748749 6.295339 2.591990 3.097647 4.766460 4.695880 2.342002 3.862587 1.794152 0.000000 10.527471 8.414780 9.085385 4.511480 2.827660 7.262711 5.979454 8.907892 2.908738 2.206310 4.279824 3.688843 6.689453 5.570778 7.654461 8.153384 1.105561 5.020421 7.252192 7.917628 9.471230 9.065658 8.579891 10.435601 10.271960 9.276937 9.185727 3.802532 2.193641 3.099356 2.576124 4.892074 4.684262 3.352415 4.556905 0.000000 9.776842 7.606017 8.333887 5.317690 2.774074 7.608473 6.283687 9.597149 3.567856 2.181317 3.984265 4.103265 7.528989 6.230922 8.287475 8.249100 1.103755 4.156667 8.336252 7.709795 9.617610 8.682161 9.661103 10.395339 9.992781 10.177836 8.513885 4.567714 3.364241 2.501412 3.106279 4.736202 4.592337 3.588234 4.644714 1.786921 0.000000 11.544872 9.366665 10.095841 6.126896 3.472371 8.887025 7.557487 10.642955 4.132893 2.187913 4.633301 5.124530 8.409789 7.232564 9.364359 9.691505 1.106013 5.023656 8.976299 9.297907 11.044148 10.350417 10.324133 11.926911 11.629338 11.036705 10.266518 4.896647 3.631620 2.501154 2.509163 5.529318 4.842266 4.838735 5.805347 1.783651 1.796660 0.000000 9.867432 7.626336 9.194446 6.347086 2.832755 8.612928 7.236487 10.763364 4.272867 2.949615 2.205922 4.939575 8.685430 7.294512 9.410868 9.148515 3.983484 1.104938 9.556709 8.432056 10.555398 9.291348 10.918022 11.232937 10.677758 11.412451 8.919537 4.676706 4.922483 2.168965 3.677099 3.100124 2.575314 5.092460 4.696182 4.870908 3.824971 4.492709 0.000000 8.125331 5.891987 7.578439 5.481009 2.781446 7.180617 5.873756 9.447297 3.950731 3.612800 2.182624 4.044944 7.587470 6.172991 8.114379 7.570611 4.430845 1.103719 8.624365 6.771725 8.956377 7.574662 9.913585 9.557166 8.957548 10.229618 7.198853 4.459386 4.793716 3.296796 4.503564 2.505754 3.107218 4.131763 3.525974 5.072433 4.025111 5.241510 1.785723 0.000000 9.413870 7.267263 9.145949 6.312210 3.476433 8.305707 7.017245 10.406326 4.609725 4.157449 2.187466 5.032401 8.456515 7.128227 9.101847 8.793120 5.377116 1.106043 9.343287 8.103662 10.146024 8.928451 10.643254 10.796149 10.261856 11.073828 8.608605 4.724659 5.525657 3.648305 4.720904 2.499364 2.509495 5.432530 4.446066 6.080892 5.255376 6.041995 1.783550 1.796158 0.000000 10.463026 9.112676 9.838509 3.146251 6.610356 4.467542 4.287158 3.995534 5.143825 7.483348 7.246726 4.631049 2.187730 3.029423 3.454889 5.866125 7.680690 8.594660 1.093938 6.831315 6.523286 8.181072 2.194195 7.930321 8.681103 3.459420 9.293856 4.854938 5.028857 8.498208 7.357920 6.661780 7.543910 5.146760 5.143608 6.847724 8.084291 8.522544 9.299234 8.553398 9.152558 0.000000 4.017808 2.502794 3.418653 4.530706 6.041576 2.654908 2.396963 5.055533 5.708033 7.273909 6.387062 4.232600 4.599200 3.734942 4.050755 2.170997 7.252652 6.571933 6.009428 1.091479 3.443935 2.187130 6.731454 3.916912 3.457068 6.287501 2.738014 6.296661 6.242336 7.768410 8.066388 5.798071 7.426101 3.820744 3.796659 7.004152 6.702841 8.314805 7.352968 5.704583 7.087360 6.668871 0.000000 6.121944 6.118390 6.080855 6.128487 9.263141 2.697461 4.108567 2.262663 8.339516 10.497123 9.696899 6.874439 4.190307 4.760465 2.752748 2.174835 10.436148 10.315821 5.022719 3.443667 1.092440 3.911740 4.728955 2.187164 3.451474 3.505766 5.412648 8.591114 8.633729 11.250630 10.998119 8.909127 10.533633 6.745585 6.720157 9.828532 10.155291 11.474568 11.185085 9.648580 10.766953 6.097679 4.335973 0.000000 11.151796 10.260094 10.710403 5.416377 9.065810 5.213768 5.699413 3.429902 7.623641 9.989063 9.653273 6.902045 3.413763 4.793145 3.831268 6.350547 10.095049 10.931579 2.185242 7.627611 6.456190 8.785455 1.093562 7.804438 8.881895 2.178290 10.126938 7.360416 7.522504 11.000909 9.900991 8.967837 9.995200 7.284495 7.276691 9.213270 10.415241 10.938642 11.700055 10.789329 11.435553 2.550829 7.821296 5.661822 0.000000 4.889176 5.807916 5.298266 8.161481 10.806926 4.633563 5.864003 4.770220 10.126143 12.052368 11.145766 8.598904 6.556534 6.841379 5.143230 3.431725 11.930469 11.469012 7.506613 3.920232 2.165596 3.425144 7.232222 1.094717 2.171550 5.959567 4.687423 10.495756 10.503892 12.671097 12.709642 10.381313 12.087337 8.314672 8.285260 11.448706 11.453662 12.967019 12.320642 10.641715 11.855164 8.566776 5.011585 2.511744 8.134525 0.000000 2.541397 4.044753 3.318737 8.537669 10.387330 5.351874 6.146278 6.481727 10.041787 11.595035 10.628630 8.535965 7.599982 7.400380 6.366201 3.929148 11.453163 10.616426 8.811968 3.450922 3.449876 2.182707 8.890868 2.184474 1.093739 7.810801 2.730939 10.562402 10.523557 12.029589 12.417778 9.967122 11.664383 8.107443 8.077419 11.172881 10.787214 12.466669 11.395317 9.656044 10.964548 9.770716 4.359599 4.360584 9.905097 2.514657 0.000000 9.799095 9.387878 9.564681 6.329445 10.057346 4.543458 5.587251 2.082193 8.746629 11.141676 10.593798 7.654694 3.857474 5.238692 3.274407 5.201053 11.157599 11.652403 3.447252 6.611142 4.790740 7.486546 2.190446 5.963621 7.228635 1.095595 8.952375 8.670181 8.791685 12.088985 11.281493 9.813543 11.140307 7.838890 7.823779 10.329312 11.242912 12.096313 12.497295 11.291135 12.128350 4.369875 7.137724 3.787020 2.506778 6.052502 8.144822 0.000000 0.1690305 0.1087909 0.0702323 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= 293 293 293 293 293 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 20910 NPrTT= 107583 LenC2= 16259 LenP2D= 48808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1328.27078308469 -1328.32400723082 -0.053224146131 -1328.61134483275 -0.287337601929 -1328.54613632834 0.065208504416 -1328.70096262250 -0.154826294162 -1328.71149203036 -0.010529407862 -1328.71235877200 -0.000866741643 -1328.71257596579 -0.000217193788 -1328.71259141492 -0.000015449129 -1328.71254250482 0.000048910103 -1328.71254848880 -0.000005983981 -1328.71254712243 0.000001366373 -1328.71254878606 -0.000001663635 -1328.71254882994 -0.000000043883 -1328.71254883298 -0.000000003037 -1328.71254883318 -0.000000000200 -1328.71254883319 -0.000000000012 -1328.71254883324 -0.000000000050 -1328.71254883 18 1.323496290523e+03 -7.881949567659e+03 2.843253401548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39272215e+00 -1.82736836e+00 5.69101325e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 9 9 9 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.069040917 0.017016918 -0.009668170 0.033614415 0.020839110 0.063556838 0.045589176 -0.000375359 -0.059451926 0.003822772 0.000211002 0.000393484 0.015583408 -0.010402591 0.009436565 -0.011232683 -0.011946884 0.001012942 0.019333835 0.009560380 0.000209215 -0.001771778 0.020492485 -0.003869855 -0.002813198 0.011241999 -0.007755091 -0.005878822 0.010898736 0.000755839 -0.009906004 0.002423374 -0.005593155 0.009378184 -0.012179846 0.002209975 -0.011971859 0.019195483 -0.004695159 -0.028825691 -0.013114543 -0.000483454 0.000354772 -0.010505257 0.001881371 0.014868595 -0.005326562 0.002464276 -0.000086752 0.002421914 -0.003490703 -0.001720835 0.004123885 0.001539961 0.014842914 0.004968809 0.000629163 0.012799570 0.001023835 0.001109341 -0.003668302 -0.014225074 0.002111607 -0.003078159 0.007340051 -0.001581869 -0.009322673 -0.011737808 0.001155510 -0.007271552 -0.002672826 -0.000275563 -0.010489357 0.006803556 -0.002250272 -0.001195800 -0.009873953 0.001669465 -0.007831246 -0.036541478 0.005569391 -0.000407252 0.002721729 0.001902250 -0.002632589 0.004924671 0.002123882 -0.003147827 -0.005445966 -0.001191013 0.001641472 -0.003299905 0.002504457 0.002511176 0.000277698 -0.003754296 0.003013869 -0.003004548 0.000321336 0.001849706 0.003169371 -0.000200000 0.001403737 0.003330988 0.000326658 -0.000851522 -0.006306488 -0.001340767 -0.001739073 0.003583909 0.001301195 0.006251397 -0.000096694 -0.003986157 0.005546969 0.001826865 -0.001258993 -0.003658935 -0.001288603 -0.001165496 0.001403655 0.002863096 0.006747162 0.002385682 -0.001366930 0.000488872 -0.001443308 -0.002884319 0.000346653 0.004348047 0.002004317 0.000137898 0.000409249 -0.004564114 0.000854215 -0.001828348 -0.001023734 -0.000013081 -0.000676289 0.003606266 -0.000661300 0.001538168 0.001313036 -0.000073201 0.069040917 0.012861945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1328.73730693309 -1328.73737274488 -0.000065811787 -1328.73752420224 -0.000151457363 -1328.73752259038 0.000001611857 -1328.73752929253 -0.000006702142 -1328.73753026171 -0.000000969189 -1328.73753140881 -0.000001147092 -1328.73753142675 -0.000000017941 -1328.73753142741 -0.000000000664 -1328.73753142749 -0.000000000074 -1328.73753142751 -0.000000000028 -1328.73753143 11 1.322536776924e+03 -7.858777748613e+03 2.832320621596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314422 IEndB= 314422 NGot= 402653184 MDV= 402453059 LenX= 402453059 LenY= 402355274 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.297527 -24.296651 -24.289934 -18.813598 -14.095113 -14.042094 -14.024251 -13.992095 -10.144779 -10.004160 -9.992816 -9.971676 -9.958891 -9.956107 -9.946893 -9.943716 -9.942026 -9.931539 -9.927994 -9.924937 -9.924507 -9.923316 -9.922794 -9.922345 -9.918293 -9.884882 -9.883656 -1.178964 -1.105629 -1.097530 -1.006292 -0.973144 -0.888152 -0.840632 -0.821425 -0.784779 -0.753435 -0.731267 -0.719146 -0.705734 -0.689404 -0.681342 -0.647055 -0.635410 -0.617973 -0.604664 -0.584544 -0.571790 -0.562541 -0.558139 -0.533904 -0.523773 -0.511461 -0.505850 -0.505537 -0.489247 -0.479892 -0.460983 -0.453260 -0.450551 -0.448163 -0.435957 -0.428403 -0.421674 -0.411374 -0.409700 -0.399819 -0.398199 -0.382832 -0.381410 -0.380476 -0.379607 -0.373211 -0.365981 -0.364470 -0.355367 -0.353245 -0.350279 -0.349312 -0.341211 -0.339651 -0.336398 -0.333998 -0.325255 -0.323128 -0.318166 -0.315584 -0.310607 -0.309146 -0.297370 -0.290740 -0.275822 -0.265814 -0.256822 -0.248640 -0.240342 -0.232939 -0.197007 -0.165552 -0.095320 -0.073497 -0.064651 -0.032087 0.001697 0.028237 0.039102 0.050467 0.057011 0.068290 0.079672 0.084501 0.087416 0.089393 0.091361 0.100438 0.105822 0.112247 0.113990 0.117684 0.118902 0.124413 0.125078 0.133402 0.141092 0.142625 0.145165 0.152223 0.157744 0.161207 0.167365 0.169163 0.170894 0.177162 0.181708 0.184800 0.186071 0.186733 0.193184 0.196605 0.204268 0.205723 0.213542 0.218911 0.226487 0.227520 0.231139 0.235199 0.241327 0.245264 0.248175 0.256919 0.262432 0.263051 0.269096 0.270810 0.277406 0.283243 0.285390 0.291679 0.296441 0.300668 0.302988 0.305149 0.312612 0.313877 0.324145 0.327459 0.334163 0.335931 0.340675 0.345480 0.349190 0.352286 0.364530 0.367191 0.369817 0.375142 0.378441 0.382984 0.384842 0.395056 0.400033 0.400114 0.401061 0.408769 0.416000 0.421183 0.427666 0.432600 0.435233 0.440835 0.448214 0.451354 0.458953 0.466602 0.475721 0.482187 0.484479 0.492668 0.501559 0.522632 0.535460 0.551125 0.564359 0.565744 0.579073 0.592300 0.599433 0.612134 0.620764 0.639599 0.647466 0.651260 0.664424 0.682973 0.689094 0.700167 0.729356 0.742776 0.753349 0.767190 0.770481 0.782577 0.794052 0.799935 0.820538 0.833684 0.843397 0.857434 0.873037 0.877416 0.884453 0.897200 0.903179 0.910642 0.922100 0.933068 0.944219 0.949124 0.963691 0.967456 0.972905 0.978910 0.994057 1.010339 1.030603 1.034539 1.045041 1.052023 1.059197 1.067780 1.071043 1.079589 1.083861 1.093130 1.099959 1.104686 1.109871 1.113950 1.121329 1.128607 1.140936 1.154436 1.162814 1.180745 1.186852 1.205324 1.216010 1.221692 1.269322 1.299061 1.350001 1.356396 1.362842 1.392976 1.410403 1.428568 1.478434 1.506050 1.510849 1.552250 1.788351 1.810571 1.852861 2.180036 22.230031 22.324156 22.415331 22.453299 22.491760 22.526713 22.550870 22.553192 22.555659 22.568634 22.593053 22.623808 22.637678 22.640246 22.644716 22.654625 22.702896 22.734977 22.769260 31.481613 31.526000 31.531777 31.540080 41.545412 52.918512 52.937972 53.066013 37.166720 37.166808 37.167197 29.115937 22.044885 22.046811 22.045777 22.049830 15.964948 15.953537 15.952942 15.955768 15.955923 15.958126 15.955217 15.953267 15.951242 15.955480 15.957347 15.952762 15.954654 15.959314 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0.51189 0.22064 0.50589 0.18294 0.50496 0.17494 0.51255 0.25368 0.51472 0.25059 0.51205 0.22527 0.51570 0.23880 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.168707 -0.167593 -0.167682 -0.255039 -0.108071 -0.261998 -0.077547 -0.035906 -0.394231 -0.327282 -0.329447 -0.276562 0.080132 0.132616 0.043513 0.428549 -0.669462 -0.667004 -0.269698 -0.528487 -0.355270 0.343726 -0.184239 -0.211481 -0.369570 -0.332955 0.252057 0.214981 0.221363 0.208121 0.189623 0.207085 0.193293 0.244736 0.227998 0.207979 0.230666 0.208968 0.208115 0.230743 0.208564 0.267468 0.311175 0.320108 0.233770 0.234699 0.262678 0.245504 0.00000 1.29406639e+00 -1.93996540e+00 6.51482149e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2892 -4.9309 1.6559 6.1542 -136.1901 -154.7561 -162.1119 11.7769 0.3580 2.3715 14.8293 -3.7367 -11.0925 11.7769 0.3580 2.3715 -73.8001 -185.3998 61.8354 10.3099 -5.5801 14.3218 -11.8041 -0.8424 57.6950 -4.1327 -10505.6054 -6122.2960 -986.8525 -114.7308 -383.4211 -84.4093 337.7334 -443.8613 454.4459 -3070.9479 -2107.1378 -1325.4451 159.8911 -174.8416 -78.7360 0 -1328.7375314 4.335E-9 2.898E-5 11.0251912,-2.7781766,-8.2470147,8.7558365,0.2661951,1.7631667 C01 [X(C19H21F3N4O1)] 1.2940664 -1.9399654 0.6514821 @ 0.000066714 -0.000044928 -0.000028821 0.000023031 0.000014483 0.000015170 0.000006853 0.000011843 -0.000129877 0.000000074 -0.000021935 0.000025540 0.000015543 0.000010819 -0.000012362 0.000019701 0.000015609 0.000027788 -0.000012631 -0.000031567 -0.000021336 -0.000011077 0.000024227 -0.000014725 -0.000015238 -0.000027264 0.000005661 -0.000010731 0.000002478 0.000007164 0.000001649 0.000007784 0.000011821 0.000014587 0.000040773 -0.000016396 0.000010700 0.000016564 0.000029204 0.000002790 -0.000009610 -0.000011490 -0.000010980 -0.000034342 -0.000035106 -0.000034474 -0.000024423 0.000037578 -0.000008940 -0.000008495 0.000000772 0.000007500 0.000001533 -0.000011491 -0.000015370 -0.000009506 0.000002910 -0.000036364 0.000014833 -0.000003439 0.000053269 0.000003155 0.000002310 0.000112946 0.000030367 -0.000041819 0.000020163 0.000015415 -0.000001761 -0.000003545 0.000012587 -0.000000217 -0.000036077 -0.000003988 0.000008688 -0.000007084 0.000014685 0.000009460 -0.000148805 -0.000031382 0.000176798 0.000003529 0.000005461 -0.000014618 0.000006127 -0.000009868 -0.000005197 0.000001337 0.000015574 0.000000139 -0.000001272 0.000005305 -0.000006505 -0.000003101 0.000002231 0.000006390 -0.000006995 0.000004371 -0.000009518 -0.000000442 -0.000002766 0.000000419 0.000003838 -0.000004549 0.000001677 -0.000001297 0.000004685 0.000000823 0.000001918 -0.000003452 -0.000002950 0.000000250 0.000001034 -0.000002300 -0.000003725 -0.000001338 -0.000006409 0.000004386 0.000000120 -0.000000372 0.000000433 0.000000870 -0.000002090 0.000000872 0.000001409 0.000001060 -0.000015083 0.000008126 -0.000006397 0.000001870 -0.000016330 0.000005431 0.000002911 0.000002104 0.000002542 0.000002249 -0.000002805 0.000002476 0.000000308 -0.000002645 0.000000214 -0.000002313 0.000002750 0.000003162 357.2247095999997 AuxInfo=1/0/N:17,18,10,11,24,23,25,21,19,26,9,12,20,22,16,13,15,14,27,1,2,3,8,7,5,6,4/E:(1,2)(3,4)(20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:48FFFONNN2N2CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s5;s5;s4s9;;s4s7s13;s6s8s13;s6;s10;s11;s13;s16;s16;s20;s19;s21;s22s24;s8s23;s1s2s3s22;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000214913 EM64L-G09RevD.01 24-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C19H21F3N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 357.2247095999997 0 1 AuxInfo=1/0/N:17,18,10,11,24,23,25,21,19,26,9,12,20,22,16,13,15,14,27,1,2,3,8,7,5,6,4/E:(1,2)(3,4)(20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:48FFFONNN2N2CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s5;s5;s4s9;;s4s7s13;s6s8s13;s6;s10;s11;s13;s16;s16;s20;s19;s21;s22s24;s8s23;s1s2s3s22;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16234.inp" -scrdir="/scratch/" chk=000214913-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 000214913 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 19 19 19 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000047 0.114568 0.024544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.288366e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2375.1828117277 312 732 312 99 99 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 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.2247095999997 AuxInfo=1/0/N:17,18,10,11,24,23,25,21,19,26,9,12,20,22,16,13,15,14,27,1,2,3,8,7,5,6,4/E:(1,2)(3,4)(20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:48FFFONNN2N2CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s5;s5;s4s9;;s4s7s13;s6s8s13;s6;s10;s11;s13;s16;s16;s20;s19;s21;s22s24;s8s23;s1s2s3s22;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271546 0.000000 2.262567 2.263770 0.000000 8.520287 6.738050 7.747679 0.000000 9.448712 7.222453 8.549805 3.743415 0.000000 6.071277 5.067152 5.609318 3.535456 6.573382 0.000000 6.327146 4.838110 5.682549 2.396570 5.156005 1.419972 0.000000 7.886586 7.329659 7.595291 4.881459 8.470638 2.479873 3.641007 0.000000 9.460095 7.349104 8.569073 2.428701 1.482080 5.651681 4.286023 7.290582 0.000000 10.612384 8.368521 9.524802 4.846035 1.486304 7.811236 6.404407 9.634330 2.487777 0.000000 9.504150 7.289020 8.927356 4.453084 1.488506 7.065405 5.687070 8.991433 2.476895 2.491495 0.000000 8.088214 6.071110 7.240435 1.496102 2.458934 4.177208 2.782762 6.016011 1.532674 3.697263 3.230281 0.000000 8.302016 7.067644 7.733629 2.485077 6.200609 2.279814 2.318193 2.485703 4.913049 7.310396 6.799413 3.806241 0.000000 7.671679 6.137838 6.995490 1.369194 4.876469 2.208726 1.350351 3.602142 3.703365 6.048754 5.494371 2.432061 1.442104 0.000000 7.362837 6.460160 6.931234 3.604766 7.124884 1.400103 2.318510 1.361044 5.981467 8.305296 7.662155 4.667961 1.437566 2.278318 0.000000 4.825285 4.212196 4.530095 4.799238 7.417353 1.422897 2.444893 3.163824 6.694510 8.669962 7.831147 5.168058 3.683111 3.547560 2.566449 0.000000 10.565747 8.380704 9.187259 5.116790 2.521735 7.827783 6.481338 9.643012 3.155304 1.540392 3.819201 4.045755 7.422702 6.196836 8.343851 8.629303 0.000000 9.157279 6.931918 8.641470 5.642457 2.526886 7.773068 6.424620 9.910854 3.798092 3.187676 1.540434 4.268205 7.890962 6.514121 8.573233 8.307219 4.312609 0.000000 9.661615 8.475226 9.105159 3.245588 6.942200 3.605585 3.714553 2.901596 5.530439 7.930731 7.555639 4.722577 1.411186 2.653141 2.449392 4.954981 8.069384 8.794922 0.000000 3.670117 2.812560 3.298475 5.137107 7.055071 2.444269 2.786847 4.558498 6.605395 8.294859 7.400155 5.090547 4.663644 4.113643 3.796849 1.415933 8.240163 7.628395 6.033117 0.000000 5.055533 5.058432 5.022880 6.005979 8.818654 2.472133 3.754271 3.032062 8.039085 10.066422 9.218281 6.525303 4.441440 4.677646 3.068652 1.420162 9.994420 9.699000 5.499302 2.460209 0.000000 2.431760 2.435292 2.440281 6.536963 8.205217 3.730281 4.196182 5.529144 7.890568 9.416913 8.478845 6.401146 5.998288 5.520645 4.994819 2.436126 9.318972 8.515387 7.334425 1.409377 2.819399 0.000000 10.075208 9.168847 9.630675 4.613815 8.335675 4.120209 4.645666 2.466980 6.935600 9.333633 8.920735 6.065074 2.406201 3.829564 2.739714 5.271908 9.426300 10.127964 1.410763 6.536555 5.452020 7.708003 0.000000 4.227260 4.838376 4.488673 7.233203 9.747014 3.751020 4.886702 4.375563 9.111859 10.992612 10.087637 7.580308 5.831178 5.949580 4.475483 2.442348 10.884426 10.391128 6.909054 2.825528 1.409770 2.430449 6.825782 0.000000 2.842192 3.700303 3.251490 7.478976 9.494392 4.258249 5.083214 5.475098 9.065982 10.719570 9.776777 7.546757 6.507877 6.319430 5.288486 2.835463 10.598596 9.876856 7.730159 2.462709 2.456631 1.415170 7.851723 1.410335 0.000000 9.243525 8.624071 8.921300 5.235108 8.961833 3.642880 4.569900 1.361836 7.654586 10.050866 9.511107 6.561118 2.761928 4.150049 2.293189 4.501077 10.087099 10.578167 2.454855 5.875841 4.368392 6.886759 1.425501 5.673897 6.821228 0.000000 1.418187 1.415388 1.427578 7.262806 8.261093 4.954586 5.094578 6.959205 8.214001 9.398448 8.458750 6.825769 7.148810 6.444204 6.300286 3.808190 9.280784 8.226715 8.532463 2.510790 4.320368 1.501556 9.038305 3.805597 2.519040 8.306203 0.000000 10.051114 7.989866 9.346356 2.593544 2.171348 5.959162 4.675567 7.366616 1.114943 3.099387 2.610494 2.175157 4.940941 3.904635 6.117271 7.091461 4.029117 4.116706 5.366034 7.130859 8.381479 8.447258 6.762637 9.515476 9.563725 7.596368 8.859931 0.000000 10.076923 8.000981 8.989469 2.688198 2.126741 5.991762 4.691601 7.455022 1.103997 2.515917 3.380675 2.157381 5.047828 3.975586 6.194072 7.095001 2.757949 4.637493 5.513668 7.094009 8.398787 8.397515 6.908126 9.513853 9.532233 7.715552 8.767898 1.781251 0.000000 10.831899 8.563262 9.809182 5.769922 2.102719 8.576251 7.158170 10.515486 3.403511 1.104981 2.546824 4.510432 8.237359 6.925106 9.169216 9.334997 2.161573 2.742452 8.918220 8.828395 10.749097 9.860924 10.321219 11.593508 11.210145 10.994375 9.691042 3.925746 3.594177 0.000000 11.547875 9.319674 10.498265 5.063980 2.163143 8.309350 6.928341 9.928989 2.713325 1.119599 2.951087 4.161631 7.511586 6.370649 8.638816 9.290421 2.189992 3.898376 7.945049 9.049172 10.659793 10.239408 9.349563 11.671784 11.500814 10.202554 10.323349 2.989760 2.556259 1.781603 0.000000 8.949313 6.811184 8.561411 3.937937 2.107540 6.337547 5.022062 8.214233 2.514407 3.405342 1.106367 2.868149 6.107899 4.850047 6.914937 7.107781 4.618300 2.162748 6.893435 6.750981 8.458160 7.852828 8.212783 9.345432 9.096395 8.748098 7.943554 2.436612 3.585084 3.620530 3.796561 0.000000 10.571753 8.373895 10.040237 5.036218 2.162009 7.902465 6.543759 9.666540 2.957570 2.694153 1.119470 4.007045 7.389765 6.182586 8.367809 8.756694 4.204155 2.190084 7.983029 8.412929 10.121935 9.523282 9.354847 11.045674 10.794982 10.066199 9.544676 2.750763 3.724037 2.657228 2.748169 1.780619 0.000000 7.635492 5.613252 6.529343 2.132227 2.775479 4.101293 2.734066 6.103300 2.192527 3.803713 3.779748 1.104211 4.093021 2.713568 4.761686 4.934136 3.754201 4.550335 5.123807 4.716350 6.308719 5.966302 6.398628 7.277576 7.151058 6.763588 6.303781 3.101929 2.479639 4.593863 4.449802 3.609233 4.668706 0.000000 7.462223 5.428264 6.877860 2.125472 2.718524 4.077946 2.710156 6.084643 2.203906 4.152433 2.987560 1.105888 4.079541 2.697789 4.742637 4.909157 4.714900 3.843600 5.115486 4.692324 6.282626 5.940667 6.388399 7.249426 7.123537 6.748750 6.295340 2.591989 3.097646 4.766459 4.695880 2.342001 3.862587 1.794152 0.000000 10.527471 8.414780 9.085385 4.511480 2.827660 7.262711 5.979454 8.907892 2.908738 2.206310 4.279824 3.688842 6.689454 5.570778 7.654461 8.153384 1.105561 5.020421 7.252192 7.917628 9.471230 9.065659 8.579892 10.435601 10.271960 9.276937 9.185727 3.802532 2.193642 3.099356 2.576124 4.892075 4.684262 3.352415 4.556904 0.000000 9.776841 7.606017 8.333887 5.317690 2.774075 7.608474 6.283688 9.597149 3.567856 2.181317 3.984266 4.103265 7.528990 6.230922 8.287475 8.249100 1.103754 4.156667 8.336252 7.709795 9.617611 8.682162 9.661103 10.395340 9.992781 10.177836 8.513886 4.567714 3.364241 2.501412 3.106278 4.736202 4.592337 3.588234 4.644714 1.786921 0.000000 11.544872 9.366665 10.095841 6.126896 3.472372 8.887025 7.557487 10.642955 4.132893 2.187913 4.633301 5.124529 8.409789 7.232564 9.364358 9.691505 1.106013 5.023655 8.976299 9.297907 11.044148 10.350417 10.324133 11.926911 11.629338 11.036705 10.266518 4.896647 3.631620 2.501154 2.509163 5.529318 4.842266 4.838735 5.805346 1.783650 1.796660 0.000000 9.867432 7.626336 9.194446 6.347086 2.832756 8.612928 7.236488 10.763364 4.272867 2.949615 2.205922 4.939576 8.685431 7.294512 9.410868 9.148515 3.983484 1.104937 9.556709 8.432057 10.555398 9.291349 10.918022 11.232937 10.677759 11.412452 8.919537 4.676707 4.922483 2.168965 3.677099 3.100125 2.575314 5.092460 4.696182 4.870907 3.824971 4.492709 0.000000 8.125331 5.891987 7.578439 5.481010 2.781446 7.180618 5.873756 9.447297 3.950731 3.612800 2.182624 4.044944 7.587471 6.172992 8.114379 7.570611 4.430845 1.103718 8.624365 6.771725 8.956378 7.574663 9.913586 9.557166 8.957548 10.229618 7.198853 4.459386 4.793716 3.296795 4.503564 2.505754 3.107218 4.131763 3.525974 5.072433 4.025111 5.241510 1.785723 0.000000 9.413870 7.267263 9.145949 6.312210 3.476433 8.305708 7.017245 10.406326 4.609724 4.157449 2.187465 5.032401 8.456515 7.128228 9.101847 8.793120 5.377116 1.106043 9.343286 8.103663 10.146024 8.928452 10.643254 10.796149 10.261857 11.073828 8.608606 4.724659 5.525657 3.648304 4.720904 2.499364 2.509495 5.432530 4.446066 6.080892 5.255376 6.041995 1.783550 1.796158 0.000000 10.463025 9.112676 9.838509 3.146251 6.610355 4.467542 4.287158 3.995534 5.143825 7.483348 7.246726 4.631049 2.187730 3.029423 3.454889 5.866125 7.680690 8.594660 1.093938 6.831315 6.523286 8.181073 2.194195 7.930321 8.681103 3.459420 9.293856 4.854938 5.028857 8.498208 7.357920 6.661780 7.543910 5.146760 5.143608 6.847724 8.084291 8.522544 9.299234 8.553398 9.152558 0.000000 4.017807 2.502794 3.418653 4.530706 6.041576 2.654909 2.396963 5.055533 5.708033 7.273909 6.387062 4.232601 4.599200 3.734942 4.050754 2.170997 7.252652 6.571933 6.009428 1.091479 3.443935 2.187130 6.731455 3.916911 3.457068 6.287501 2.738014 6.296661 6.242336 7.768410 8.066388 5.798071 7.426101 3.820744 3.796660 7.004152 6.702842 8.314805 7.352968 5.704584 7.087360 6.668871 0.000000 6.121944 6.118390 6.080854 6.128486 9.263140 2.697461 4.108567 2.262663 8.339517 10.497123 9.696900 6.874439 4.190307 4.760465 2.752747 2.174835 10.436149 10.315822 5.022719 3.443667 1.092440 3.911741 4.728955 2.187165 3.451473 3.505766 5.412648 8.591114 8.633729 11.250631 10.998119 8.909127 10.533633 6.745585 6.720157 9.828532 10.155291 11.474567 11.185086 9.648580 10.766953 6.097679 4.335973 0.000000 11.151796 10.260094 10.710403 5.416376 9.065810 5.213768 5.699413 3.429902 7.623641 9.989063 9.653273 6.902045 3.413763 4.793145 3.831269 6.350547 10.095049 10.931579 2.185242 7.627610 6.456190 8.785455 1.093561 7.804438 8.881895 2.178290 10.126938 7.360415 7.522503 11.000909 9.900991 8.967836 9.995200 7.284495 7.276691 9.213270 10.415241 10.938642 11.700055 10.789330 11.435552 2.550829 7.821296 5.661822 0.000000 4.889175 5.807916 5.298266 8.161481 10.806926 4.633563 5.864003 4.770220 10.126143 12.052369 11.145766 8.598904 6.556534 6.841379 5.143230 3.431724 11.930469 11.469012 7.506613 3.920232 2.165596 3.425144 7.232223 1.094717 2.171549 5.959567 4.687422 10.495757 10.503892 12.671097 12.709642 10.381313 12.087337 8.314672 8.285261 11.448706 11.453662 12.967018 12.320642 10.641716 11.855165 8.566776 5.011585 2.511744 8.134525 0.000000 2.541397 4.044753 3.318737 8.537669 10.387330 5.351874 6.146277 6.481727 10.041787 11.595035 10.628630 8.535965 7.599982 7.400379 6.366200 3.929147 11.453163 10.616426 8.811968 3.450921 3.449876 2.182707 8.890868 2.184474 1.093739 7.810801 2.730938 10.562402 10.523556 12.029589 12.417778 9.967121 11.664382 8.107443 8.077419 11.172880 10.787214 12.466669 11.395317 9.656044 10.964548 9.770716 4.359598 4.360584 9.905097 2.514657 0.000000 9.799095 9.387878 9.564680 6.329445 10.057346 4.543458 5.587251 2.082192 8.746629 11.141676 10.593798 7.654694 3.857473 5.238691 3.274407 5.201053 11.157599 11.652403 3.447252 6.611141 4.790739 7.486546 2.190446 5.963621 7.228634 1.095595 8.952375 8.670181 8.791685 12.088985 11.281493 9.813542 11.140306 7.838890 7.823779 10.329312 11.242912 12.096313 12.497295 11.291135 12.128350 4.369875 7.137724 3.787020 2.506778 6.052502 8.144821 0.000000 C19H21F3N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 357.2247095999997 AuxInfo=1/0/N:17,18,10,11,24,23,25,21,19,26,9,12,20,22,16,13,15,14,27,1,2,3,8,7,5,6,4/E:(1,2)(3,4)(20,21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2,24.2/rA:48FFFONNN2N2CCCCC3C3C3C3CCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s5;s5;s5;s4s9;;s4s7s13;s6s8s13;s6;s10;s11;s13;s16;s16;s20;s19;s21;s22s24;s8s23;s1s2s3s22;s9;s9;s10;s10;s11;s11;s12;s12;s17;s17;s17;s18;s18;s18;s19;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1690305 0.1087909 0.0702323 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= 20910 NPrTT= 107583 LenC2= 16259 LenP2D= 48808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 6.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 294 294 294 294 294 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1328.29969814756 -1327.94424138601 0.355456761543 -1328.42995266585 -0.485711279839 -1326.79747305463 1.632479611223 -1328.63343297868 -1.835959924048 -1328.66193668377 -0.028503705093 -1328.73190895683 -0.069972273057 -1328.73632964466 -0.004420687829 -1328.73723406975 -0.000904425095 -1328.73739658300 -0.000162513247 -1328.73740186668 -0.000005283680 -1328.73748721963 -0.000085352948 -1328.73749209980 -0.000004880173 -1328.73748963103 0.000002468769 -1328.73749288858 -0.000003257553 -1328.73749294592 -0.000000057339 -1328.73749295008 -0.000000004160 -1328.73749295020 -0.000000000111 -1328.73749295016 0.000000000034 -1328.73749295026 -0.000000000097 -1328.73749295 20 1.322536832915e+03 -7.858777570705e+03 2.832320433112e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314938 IEndB= 314938 NGot= 402653184 MDV= 402452543 LenX= 402452543 LenY= 402354758 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 630000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 6.57D+02 1.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 2.48D+02 4.13D+00. 144 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 9.13D-01 6.47D-02. 144 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 6.23D-04 2.64D-03. 102 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 1.20D-07 2.41D-05. 18 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 9.15D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 2.34D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 699 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.451 11.717 318.815 2.480 -0.012 139.902 554.981 36.298 589.121 2.583 -4.418 218.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7584.500S 2017-11-24T19:37:55.000+01:00 -24.29754 -24.29666 -24.28994 -18.81360 -14.09511 -14.04210 -14.02425 -13.99208 -10.14479 -10.00416 -9.99281 -9.97168 -9.95890 -9.95611 -9.94690 -9.94372 -9.94203 -9.93154 -9.92799 -9.92494 -9.92451 -9.92331 -9.92279 -9.92234 -9.91829 -9.88488 -9.88365 -1.17897 -1.10564 -1.09754 -1.00629 -0.97315 -0.88815 -0.84063 -0.82142 -0.78478 -0.75344 -0.73127 -0.71915 -0.70573 -0.68940 -0.68134 -0.64705 -0.63541 -0.61797 -0.60466 -0.58454 -0.57179 -0.56254 -0.55814 -0.53391 -0.52377 -0.51146 -0.50586 -0.50554 -0.48925 -0.47989 -0.46098 -0.45326 -0.45055 -0.44816 -0.43596 -0.42840 -0.42167 -0.41137 -0.40970 -0.39982 -0.39820 -0.38283 -0.38142 -0.38048 -0.37961 -0.37321 -0.36598 -0.36447 -0.35537 -0.35325 -0.35028 -0.34932 -0.34121 -0.33965 -0.33640 -0.33400 -0.32525 -0.32313 -0.31817 -0.31558 -0.31061 -0.30915 -0.29737 -0.29074 -0.27582 -0.26582 -0.25682 -0.24864 -0.24034 -0.23294 -0.19701 -0.16554 -0.09532 -0.07350 -0.06466 -0.03209 0.00169 0.02825 0.03909 0.05046 0.05701 0.06830 0.07967 0.08450 0.08741 0.08939 0.09136 0.10044 0.10582 0.11225 0.11400 0.11768 0.11891 0.12443 0.12509 0.13340 0.14110 0.14263 0.14517 0.15223 0.15774 0.16122 0.16737 0.16917 0.17090 0.17717 0.18172 0.18480 0.18609 0.18673 0.19318 0.19661 0.20428 0.20574 0.21354 0.21891 0.22648 0.22751 0.23112 0.23514 0.24133 0.24524 0.24818 0.25689 0.26239 0.26306 0.26910 0.27083 0.27739 0.28323 0.28540 0.29167 0.29645 0.30066 0.30301 0.30515 0.31262 0.31387 0.32413 0.32744 0.33416 0.33593 0.34068 0.34545 0.34919 0.35228 0.36454 0.36718 0.36981 0.37514 0.37844 0.38299 0.38485 0.39507 0.40003 0.40011 0.40107 0.40877 0.41599 0.42117 0.42766 0.43257 0.43521 0.44085 0.44821 0.45136 0.45895 0.46658 0.47570 0.48218 0.48447 0.49268 0.50156 0.52265 0.53543 0.55115 0.56438 0.56575 0.57908 0.59232 0.59942 0.61213 0.62078 0.63960 0.64754 0.65128 0.66447 0.68297 0.68905 0.70015 0.72938 0.74275 0.75336 0.76720 0.77046 0.78259 0.79405 0.79993 0.82048 0.83365 0.84339 0.85741 0.87303 0.87739 0.88444 0.89717 0.90317 0.91063 0.92210 0.93305 0.94420 0.94912 0.96371 0.96745 0.97290 0.97891 0.99403 1.01034 1.03058 1.03454 1.04503 1.05201 1.05919 1.06773 1.07105 1.07958 1.08384 1.09313 1.09995 1.10463 1.10987 1.11395 1.12132 1.12860 1.14094 1.15440 1.16280 1.18071 1.18685 1.20532 1.21599 1.22171 1.26934 1.29906 1.34998 1.35639 1.36284 1.39295 1.41040 1.42850 1.47840 1.50604 1.51084 1.55227 1.78835 1.81055 1.85284 2.18000 22.23003 22.32415 22.41532 22.45330 22.49176 22.52672 22.55087 22.55319 22.55566 22.56863 22.59305 22.62381 22.63768 22.64025 22.64472 22.65462 22.70289 22.73497 22.76926 31.48161 31.52600 31.53179 31.54008 41.54541 52.91851 52.93796 53.06600 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 F F F O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.168697 -0.167575 -0.167649 -0.255059 -0.108259 -0.262141 -0.077557 -0.035760 -0.394118 -0.327236 -0.329362 -0.276485 0.080192 0.132641 0.043440 0.428666 -0.669429 -0.666822 -0.269632 -0.528761 -0.355233 0.343807 -0.184193 -0.211478 -0.369446 -0.333068 0.251920 0.214944 0.221342 0.208085 0.189612 0.207046 0.193279 0.244718 0.227987 0.207976 0.230638 0.208969 0.208062 0.230689 0.208520 0.267461 0.311202 0.320071 0.233795 0.234690 0.262690 0.245516 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 25 26 27 F F F O N N N N C C C C C C C C C C C C C C C C C C C -0.168697 -0.167575 -0.167649 -0.255059 -0.108259 -0.262141 -0.077557 -0.035760 0.042168 0.070461 0.070963 0.196220 0.080192 0.132641 0.043440 0.428666 -0.021846 -0.019551 -0.002171 -0.217559 -0.035162 0.343807 0.049602 0.023212 -0.106756 -0.087551 0.251920 0.00000 1.24830810e+00 2.06039798e+00 -2.40192349e-01 3.08451269e+02 1.17166062e+01 3.18814644e+02 2.48047114e+00 -1.20987647e-02 1.39902450e+02 -4.9519 -3.6694 -0.0006 -0.0003 0.0005 3.7317 11.4558 16.3542 20.4550 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.1393 16.2621 20.4338 24.5237 30.2364 57.0142 63.5367 77.3225 80.9279 94.3652 122.0434 125.4338 148.8804 160.9428 176.5729 187.6218 215.2412 219.8802 227.2870 248.1592 253.1491 284.6082 302.3373 306.9600 331.3569 345.6404 358.2664 388.5039 392.1221 421.6315 431.9406 434.6561 451.0847 476.1305 489.3038 519.1490 569.5538 571.6459 579.8485 609.4278 629.5716 646.3028 646.7399 670.9129 706.2205 731.2518 744.6801 755.4672 778.0869 790.2230 794.6359 799.6014 808.6741 813.6476 828.7819 903.4290 916.2797 933.9197 936.8020 941.6525 959.7973 982.2850 984.8622 985.2662 991.1395 1009.5499 1015.1932 1021.8905 1051.5790 1061.3762 1062.3666 1066.0467 1076.6228 1079.6102 1085.3223 1096.5575 1118.3551 1122.2580 1148.5117 1162.9222 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