Gaussian 09 GINC-KIMIK2023 CBGUSER 000216239 EM64L-G09RevD.01 22-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 448.69790959999966 0 1 AuxInfo=1/0/N:32,19,20,16,22,23,21,29,30,14,27,15,12,17,26,13,18,28,31,24,25,1,2,3,4,11,10,9,8,7,6,5/E:(2,3)(5,6)(23,24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1/rA:48ClFFFOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;s12s13;s9;s12;s5;s1s13;s15;s15;s16s18;s17s19;s17s20;s6s8s9;s2s3s4s13;s5;s26;s10s27;s26;s10s29;s7s11s28;s11;s14;s16;s8;s19;s20;s9;s21;s22;s23;s27;s29;s30;s11;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21197.inp" -scrdir="/scratch/" chk=000216239.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216239 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 35 19 19 19 16 16 16 14 14 14 14 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 3 1 1 1 0 0 0 2 2 2 2 0 0 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 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 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 26 26 27 27 28 29 29 30 32 32 32 18 25 25 25 17 26 24 31 12 24 35 15 24 38 28 30 31 32 45 14 16 14 18 25 33 19 20 21 34 22 23 21 22 36 23 37 39 40 41 27 29 28 42 31 30 43 44 46 47 48 1.7136 1.3426 1.3425 1.3426 1.41 1.378 1.216 1.2241 1.4288 1.424 1.0215 1.4335 1.4164 1.0212 1.3611 1.3615 1.3808 1.4756 1.0185 1.4126 1.4095 1.3953 1.4017 1.5065 1.0905 1.4135 1.4073 1.3924 1.0997 1.399 1.3987 1.3981 1.3927 1.089 1.3938 1.0977 1.093 1.0903 1.0906 1.4015 1.407 1.4009 1.0929 1.5207 1.3991 1.0876 1.0976 1.1096 1.1028 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 12 12 24 15 15 24 28 31 31 32 8 8 14 14 14 18 12 12 13 9 9 19 12 12 21 5 5 22 1 1 13 15 15 22 15 15 23 16 16 18 17 17 19 17 17 20 6 6 8 2 2 2 3 3 4 5 5 27 26 26 28 10 10 27 26 26 30 10 10 29 7 7 11 11 11 11 46 46 47 5 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 26 24 35 35 24 38 38 30 32 45 45 14 16 16 18 25 25 13 33 33 19 20 20 21 34 34 22 23 23 13 21 21 22 36 36 23 37 37 18 39 39 19 40 40 20 41 41 8 9 9 3 4 13 4 13 13 27 29 29 28 42 42 27 31 31 30 43 43 29 44 44 11 28 28 46 47 48 47 48 48 118.719 124.4908 115.6999 119.8077 124.5205 115.5261 119.9532 117.9209 120.7163 121.7811 117.2334 116.6845 122.9013 120.4141 119.8057 122.26 117.9343 119.3064 120.342 120.3516 116.5327 122.757 120.7098 119.8109 120.4773 119.7118 121.1446 115.821 122.7612 118.7387 120.1899 121.0714 119.811 120.9485 119.2405 119.6575 120.709 119.6332 119.5914 120.2667 120.1419 118.4014 120.6411 120.9574 118.656 120.2229 121.1195 123.1844 123.9613 112.8541 103.8993 103.8894 116.2751 104.2024 113.6295 113.6104 125.4912 113.616 120.8851 117.1464 122.8725 119.9812 123.4831 118.3979 118.1146 117.4549 120.4591 122.0861 123.1081 115.8028 121.0889 122.5301 120.9546 116.4959 110.6631 110.9761 110.3213 107.7932 107.8984 109.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 17 17 24 24 35 35 12 12 35 35 24 24 38 38 15 15 38 38 30 30 28 28 32 32 45 45 31 31 31 45 45 45 8 8 16 16 8 8 14 14 18 18 25 25 14 14 25 25 14 14 14 18 18 18 9 9 20 20 9 9 19 19 12 12 34 34 5 5 23 23 5 5 22 22 1 1 13 13 15 15 36 36 15 15 37 37 5 5 29 29 5 5 27 27 26 26 42 42 10 10 27 27 26 26 43 43 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 17 17 26 26 12 12 12 12 24 24 24 24 15 15 15 15 24 24 24 24 28 28 30 30 31 31 31 31 32 32 32 32 32 32 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 25 25 25 25 25 25 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 29 29 29 29 28 28 28 28 31 31 31 31 30 30 30 30 22 23 27 29 14 16 14 16 6 9 6 9 19 20 19 20 6 8 6 8 27 31 29 44 7 28 7 28 46 47 48 46 47 48 13 33 13 33 21 34 21 34 12 33 12 33 1 21 1 21 2 3 4 2 3 4 22 36 22 36 23 37 23 37 18 39 18 39 19 40 19 40 20 41 20 41 16 39 16 39 17 40 17 40 17 41 17 41 28 42 28 42 30 43 30 43 10 31 10 31 7 11 7 11 10 44 10 44 -63.6983 122.1441 -6.9521 174.0565 -179.8922 0.1833 -0.3635 179.712 0.3821 -179.4624 -179.1285 1.027 -177.5331 2.712 2.6482 -177.1068 0.8344 -179.3225 -179.3544 0.4887 -0.1639 179.0584 -0.1716 179.971 2.2494 -179.3405 176.1243 -5.4656 -5.0615 114.566 -124.3971 -179.2066 -59.5791 61.4578 -179.888 0.1255 0.0385 -179.948 179.8962 -0.1318 -0.0256 179.9464 -0.0229 179.9636 179.969 -0.0445 179.9965 -0.0055 0.0042 -179.9977 -0.003 120.5546 -120.531 179.9891 -59.4533 59.4611 -179.5969 0.3695 0.1634 -179.8701 179.1582 -0.6483 -0.5868 179.6066 -0.0029 179.9886 -179.9751 0.0165 -174.0348 5.8882 -0.2903 179.6327 173.9257 -5.6229 -0.1278 -179.6764 -179.9834 0.025 0.0186 -179.973 0.2673 -179.6555 -179.6997 0.3775 0.5609 -179.8947 -179.6304 -0.0861 -179.3113 0.7127 -0.3881 179.636 179.1307 -0.8485 0.0875 -179.8916 0.4373 -178.787 -179.586 1.1897 -164.7528 16.8102 14.5117 -163.9252 0.2063 -179.9436 -179.815 0.0351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 288 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= 26106 NPrTT= 135140 LenC2= 16614 LenP2D= 50516. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 4.02D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00317 0.00686 0.00723 0.00815 0.01067 0.01268 0.01352 0.01365 0.01427 0.01452 0.01523 0.01633 0.01750 0.01764 0.01826 0.01968 0.01975 0.02026 0.02033 0.02041 0.02043 0.02050 0.02055 0.02066 0.02072 0.02083 0.02088 0.02099 0.02115 0.02118 0.02128 0.02139 0.02143 0.02150 0.02152 0.02163 0.02214 0.02887 0.04567 0.05123 0.07187 0.07578 0.10607 0.11486 0.14267 0.15758 0.15947 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16016 0.16027 0.16041 0.16055 0.16352 0.21816 0.22026 0.22207 0.22329 0.22639 0.22893 0.23015 0.23312 0.23447 0.23537 0.23868 0.24022 0.24602 0.24672 0.24961 0.24968 0.24987 0.25006 0.25008 0.25024 0.25081 0.25345 0.25647 0.27128 0.29394 0.30830 0.32375 0.32717 0.33346 0.33384 0.33554 0.33675 0.33958 0.34456 0.34489 0.34685 0.34743 0.34790 0.34936 0.35007 0.35098 0.36261 0.36838 0.37625 0.40799 0.41204 0.41431 0.41635 0.41718 0.41843 0.42500 0.42956 0.44016 0.44100 0.44141 0.44253 0.44389 0.44522 0.45112 0.45137 0.45549 0.45747 0.46133 0.46682 0.47085 0.48422 0.49482 0.50102 0.50984 0.51715 0.53325 0.54844 0.55903 0.56689 0.57669 0.89147 0.95491 RFO step: Lambda=-1.02585649D-08. 1 2 0.00094766 0.00000039 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.42865 2.68368 2.67502 2.67593 2.69744 2.64780 2.38919 2.40598 2.67915 2.66712 1.93167 2.69236 2.64906 1.93186 2.58992 2.57770 2.59608 2.76192 1.94222 2.67863 2.68561 2.66653 2.67707 2.84888 2.06971 2.68650 2.68444 2.66068 2.06103 2.66812 2.66010 2.65919 2.65821 2.07395 2.66378 2.06074 2.06639 2.06752 2.06709 2.67110 2.67625 2.66560 2.06533 2.86696 2.66356 2.06485 2.06937 2.08289 2.09026 2.09006 2.11417 2.21912 2.00472 2.05917 2.22521 1.99772 2.06024 2.04296 2.14634 2.00684 2.13001 2.04414 2.15989 2.07915 2.07546 2.07248 2.13524 2.11769 2.10057 2.06493 2.04221 2.15597 2.08500 2.08575 2.08814 2.10929 2.12908 2.04152 2.10805 2.12604 2.06112 2.09603 2.10923 2.09698 2.07696 2.08657 2.08751 2.10911 2.11228 2.08904 2.08186 2.07742 2.10787 2.09788 2.09989 2.07985 2.10344 2.15709 2.16958 1.95652 1.84757 1.84669 1.95356 1.85661 1.97450 1.97482 2.17797 2.02039 2.08408 2.05447 2.16263 2.06600 2.16412 2.04573 2.07334 2.06588 2.09551 2.12179 2.15482 2.02919 2.09917 2.18397 2.12569 1.97352 1.88354 1.94211 1.94095 1.90031 1.90020 1.89595 -0.92041 2.32261 -0.26988 2.91366 -3.12965 0.01380 -0.00824 3.13522 0.03232 -3.10892 -3.08854 0.05340 -3.11270 0.03051 0.02146 -3.11851 0.03972 -3.10222 -3.09420 0.04703 0.00131 -3.13853 -0.00618 3.13796 -0.00361 3.13905 3.13683 -0.00370 -0.00768 2.07619 -2.09073 3.13514 -1.06417 1.05210 -3.13948 0.00224 0.00034 -3.14113 3.13803 -0.00717 -0.00166 3.13632 0.00103 -3.14069 -3.14000 0.00147 -3.14137 -0.00107 -0.00037 3.13994 0.00112 2.08666 -2.08349 -3.13988 -1.05434 1.05869 -3.13276 0.01254 0.00728 -3.13060 3.12609 -0.01442 -0.01384 3.12882 0.00164 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0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00005 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00004 0.00005 0.00003 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00003 0.00002 -0.00005 0.00001 0.00004 -0.00003 0.00000 -0.00006 -0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00006 -0.00006 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 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0.00002 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 -0.00005 -0.00002 -0.00004 -0.00005 0.00001 -0.00007 -0.00001 -0.00006 -0.00003 -0.00004 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00004 -0.00005 -0.00006 -0.00003 0.00002 -0.00003 0.00002 3.42869 2.68365 2.67502 2.67588 2.69742 2.64779 2.38920 2.40595 2.67917 2.66711 1.93167 2.69238 2.64905 1.93186 2.58994 2.57769 2.59609 2.76192 1.94222 2.67863 2.68562 2.66654 2.67706 2.84892 2.06971 2.68650 2.68444 2.66068 2.06103 2.66812 2.66011 2.65919 2.65822 2.07395 2.66378 2.06074 2.06640 2.06751 2.06709 2.67111 2.67625 2.66560 2.06533 2.86698 2.66357 2.06485 2.06937 2.08289 2.09027 2.09006 2.11421 2.21913 2.00471 2.05919 2.22522 1.99770 2.06025 2.04297 2.14634 2.00684 2.13000 2.04414 2.15988 2.07917 2.07545 2.07248 2.13525 2.11769 2.10057 2.06493 2.04220 2.15598 2.08500 2.08574 2.08812 2.10932 2.12914 2.04146 2.10805 2.12602 2.06111 2.09605 2.10924 2.09698 2.07695 2.08656 2.08751 2.10912 2.11227 2.08906 2.08185 2.07741 2.10789 2.09787 2.09990 2.07983 2.10345 2.15708 2.16958 1.95652 1.84759 1.84671 1.95355 1.85662 1.97445 1.97483 2.17795 2.02040 2.08408 2.05448 2.16262 2.06600 2.16410 2.04575 2.07333 2.06587 2.09551 2.12180 2.15482 2.02920 2.09916 2.18396 2.12569 1.97353 1.88355 1.94214 1.94093 1.90027 1.90022 1.89595 -0.91963 2.32336 -0.27022 2.91334 -3.12984 0.01355 -0.00801 3.13538 0.03176 -3.10951 -3.08953 0.05238 -3.11250 0.03074 0.02189 -3.11805 0.03902 -3.10289 -3.09514 0.04613 0.00133 -3.13853 -0.00617 3.13792 -0.00385 3.13882 3.13698 -0.00353 -0.00803 2.07582 -2.09110 3.13438 -1.06496 1.05130 -3.13956 0.00216 0.00032 -3.14114 3.13813 -0.00700 -0.00163 3.13642 0.00101 -3.14071 -3.13997 0.00150 -3.14132 -0.00103 -0.00037 3.13992 0.00094 2.08645 -2.08371 -3.14002 -1.05450 1.05853 -3.13277 0.01256 0.00725 -3.13061 3.12615 -0.01439 -0.01376 3.12889 0.00163 -3.14133 -3.13638 0.00384 -3.05683 0.07878 -0.02045 3.11516 3.05554 -0.08247 0.01405 -3.12396 3.14006 -0.00017 -0.00028 -3.14051 0.00974 -3.12591 -3.13555 0.01199 0.00328 3.14124 -3.13938 -0.00142 -3.10609 0.02160 -0.00788 3.11981 3.10559 -0.03300 0.00355 -3.13503 0.00562 -3.13773 -3.12286 0.01697 -3.12241 0.01815 0.02082 -3.12181 0.00377 -3.14042 -3.14088 -0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.004247 0.000948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.598640e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 26 26 27 27 28 29 29 30 32 32 32 18 25 25 25 17 26 24 31 12 24 35 15 24 38 28 30 31 32 45 14 16 14 18 25 33 19 20 21 34 22 23 21 22 36 23 37 39 40 41 27 29 28 42 31 30 43 44 46 47 48 1.8144 1.4201 1.4156 1.416 1.4274 1.4012 1.2643 1.2732 1.4177 1.4114 1.0222 1.4247 1.4018 1.0223 1.3705 1.3641 1.3738 1.4615 1.0278 1.4175 1.4212 1.4111 1.4166 1.5076 1.0952 1.4216 1.4205 1.408 1.0906 1.4119 1.4077 1.4072 1.4067 1.0975 1.4096 1.0905 1.0935 1.0941 1.0939 1.4135 1.4162 1.4106 1.0929 1.5171 1.4095 1.0927 1.0951 1.1022 1.1061 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 12 12 24 15 15 24 28 31 31 32 8 8 14 14 14 18 12 12 13 9 9 19 12 12 21 5 5 22 1 1 13 15 15 22 15 15 23 16 16 18 17 17 19 17 17 20 6 6 8 2 2 2 3 3 4 5 5 27 26 26 28 10 10 27 26 26 30 10 10 29 7 7 11 11 11 11 46 46 47 5 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 32 32 32 26 24 35 35 24 38 38 30 32 45 45 14 16 16 18 25 25 13 33 33 19 20 20 21 34 34 22 23 23 13 21 21 22 36 36 23 37 37 18 39 39 19 40 40 20 41 41 8 9 9 3 4 13 4 13 13 27 29 29 28 42 42 27 31 31 30 43 43 29 44 44 11 28 28 46 47 48 47 48 48 121.1332 127.1464 114.8622 117.9818 127.495 114.4609 118.0428 117.053 122.9761 114.9833 122.0406 117.1207 123.7525 119.1267 118.9153 118.7446 122.34 121.3348 120.3536 118.3115 117.0102 123.5282 119.4616 119.5046 119.6419 120.8532 121.9874 116.9705 120.7826 121.8131 118.0933 120.0937 120.8502 120.1481 119.0013 119.5514 119.6055 120.843 121.0248 119.6931 119.282 119.0274 120.7723 120.1994 120.3149 119.1664 120.5184 123.592 124.3077 112.1003 105.8582 105.8074 111.9309 106.3759 113.1303 113.1486 124.7883 115.7598 119.4092 117.7127 123.9094 118.3732 123.9949 117.2116 118.7934 118.3663 120.0637 121.5698 123.462 116.264 120.2738 125.1325 121.7928 113.0746 107.919 111.2749 111.2082 108.8799 108.8733 108.63 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 17 17 24 24 35 35 12 12 35 35 24 24 38 38 15 15 38 38 30 30 28 28 32 32 45 45 31 31 31 45 45 45 8 8 16 16 8 8 14 14 18 18 25 25 14 14 25 25 14 14 14 18 18 18 9 9 20 20 9 9 19 19 12 12 34 34 5 5 23 23 5 5 22 22 1 1 13 13 15 15 36 36 15 15 37 37 5 5 29 29 5 5 27 27 26 26 42 42 10 10 27 27 26 26 43 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 17 17 26 26 12 12 12 12 24 24 24 24 15 15 15 15 24 24 24 24 28 28 30 30 31 31 31 31 32 32 32 32 32 32 14 14 14 14 16 16 16 16 14 14 14 14 18 18 18 18 25 25 25 25 25 25 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 29 29 29 29 28 28 28 28 31 31 31 31 30 30 30 22 23 27 29 14 16 14 16 6 9 6 9 19 20 19 20 6 8 6 8 27 31 29 44 7 28 7 28 46 47 48 46 47 48 13 33 13 33 21 34 21 34 12 33 12 33 1 21 1 21 2 3 4 2 3 4 22 36 22 36 23 37 23 37 18 39 18 39 19 40 19 40 20 41 20 41 16 39 16 39 17 40 17 40 17 41 17 41 28 42 28 42 30 43 30 43 10 31 10 31 7 11 7 11 10 44 10 -52.7354 133.0759 -15.4628 166.9403 -179.3158 0.7909 -0.4719 179.6348 1.8517 -178.1281 -176.9604 3.0597 -178.3446 1.7481 1.2296 -178.6777 2.276 -177.7443 -177.2849 2.6948 0.0753 -179.8243 -0.3541 179.792 -0.2071 179.8541 179.7269 -0.2119 -0.4401 118.9571 -119.7899 179.6304 -60.9723 60.2807 -179.8791 0.1282 0.0194 -179.9733 179.796 -0.411 -0.0953 179.6977 0.0588 -179.9483 -179.9086 0.0843 -179.9872 -0.0611 -0.0211 179.9051 0.0643 119.5568 -119.3752 -179.9019 -60.4095 60.6586 -179.4941 0.7187 0.4171 -179.3701 179.112 -0.8265 -0.793 179.2685 0.0941 -179.9852 -179.6963 0.2244 -175.1467 4.514 -1.1761 178.4846 175.0694 -4.7236 0.8064 -178.9866 179.9137 -0.0073 -0.0151 -179.9361 0.5609 -179.1019 -179.6495 0.6877 0.1913 179.9815 -179.871 -0.0808 -177.9679 1.2381 -0.4524 178.7537 177.9372 -1.8904 0.2026 -179.625 0.3239 -179.7779 -178.9272 0.971 -178.8989 1.0423 1.1961 -178.8628 0.2178 -179.934 -179.9574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 448.69790959999966 AuxInfo=1/0/N:32,19,20,16,22,23,21,29,30,14,27,15,12,17,26,13,18,28,31,24,25,1,2,3,4,11,10,9,8,7,6,5/E:(2,3)(5,6)(23,24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1/rA:48ClFFFOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;s12s13;s9;s12;s5;s1s13;s15;s15;s16s18;s17s19;s17s20;s6s8s9;s2s3s4s13;s5;s26;s10s27;s26;s10s29;s7s11s28;s11;s14;s16;s8;s19;s20;s9;s21;s22;s23;s27;s29;s30;s11;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.278523 0.000000 2.898403 2.114438 0.000000 2.898376 2.114364 2.118822 0.000000 13.201988 12.897323 13.621133 13.609006 0.000000 6.763059 7.137752 7.464960 7.466905 6.439535 0.000000 14.592418 13.453354 14.143975 14.774131 5.202723 8.602830 0.000000 5.924109 5.093335 5.835292 5.833775 7.862044 2.324225 9.187892 0.000000 8.192230 7.302962 8.162792 8.157919 5.598339 2.325765 7.206298 2.366629 0.000000 16.453420 15.798604 16.495292 16.834739 4.166345 9.859201 3.576018 11.009751 8.751646 0.000000 16.612921 15.687053 16.297001 16.953656 6.132211 10.488856 2.285370 11.314575 9.279344 2.806990 0.000000 4.496992 4.257438 4.665343 4.664700 9.053558 2.903121 10.427027 1.428837 3.729782 12.257987 12.523767 0.000000 2.685272 2.421347 2.386066 2.385880 11.475200 5.252528 12.569148 3.702626 6.068991 14.609767 14.706006 2.423194 0.000000 3.985355 2.845734 3.487313 3.487003 10.274087 4.298309 11.317990 2.418626 4.769100 13.364032 13.482836 1.412582 1.395327 0.000000 9.391993 8.732814 9.532704 9.531059 4.165913 2.913239 6.292179 3.735690 1.433507 7.447733 8.226325 5.022003 7.414114 6.153980 0.000000 3.991690 5.087941 4.987800 4.987293 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10.905132 11.844494 11.832692 2.446621 5.272047 4.882011 6.074163 3.707636 5.409611 6.575089 7.415268 9.776004 8.471076 2.427956 7.892082 1.399044 10.127327 1.392733 2.824549 9.279709 0.000000 10.873824 10.880677 11.439769 11.458392 2.379602 4.120456 5.969744 5.788521 3.753922 6.068239 7.388323 6.857252 9.275275 8.151431 2.421593 6.890497 1.398706 9.285873 2.818818 1.393768 8.193500 2.455924 0.000000 6.874791 6.506149 7.121595 7.120634 6.534493 1.215978 8.281164 1.424039 1.416426 9.814643 10.310838 2.524653 4.942212 3.764028 2.522405 3.000860 5.164688 5.185018 3.759431 2.998207 4.391732 4.943229 4.390249 0.000000 2.936337 1.342587 1.342517 1.342606 12.813959 6.709322 13.652348 4.960099 7.302059 15.856695 15.834226 3.825707 1.506523 2.541767 8.694662 4.314344 11.427631 2.492537 9.648324 9.275321 3.794244 10.994982 10.668762 6.292369 0.000000 14.164363 13.710617 14.428826 14.557280 1.378025 7.431353 4.222749 8.740985 6.446826 2.793541 4.849405 9.969360 12.377277 11.149280 5.044406 10.183853 2.398826 12.536646 4.393948 4.665610 11.517773 3.070520 3.443063 7.458195 13.684517 0.000000 14.060819 13.398476 14.100084 14.404361 2.470992 7.477117 2.831279 8.577442 6.326362 2.432925 3.716335 9.829778 12.185419 10.937098 5.036208 10.139974 2.874445 12.422816 4.311976 4.861812 11.477058 3.166405 3.875506 7.386802 13.437442 1.401524 0.000000 15.284753 14.536749 15.226385 15.625900 3.698620 8.788880 2.392882 9.823888 7.608153 1.361137 2.468394 11.075623 13.394966 12.145003 6.371312 11.406349 4.268253 13.655697 5.587651 6.229854 12.730447 4.471797 5.246165 8.678643 14.615090 2.391320 1.400891 0.000000 15.440026 15.070469 15.791386 15.871636 2.330650 8.685604 5.023493 10.077510 7.782474 2.427342 5.054474 11.290396 13.707225 12.490775 6.364461 11.453649 3.636226 13.828249 5.698090 5.906483 12.772081 4.331028 4.598258 8.772622 15.029937 1.406967 2.442999 2.763212 0.000000 16.505392 16.024186 16.736053 16.928544 3.612694 9.791802 4.711436 11.100967 8.804196 1.361463 4.162504 12.333498 14.732081 13.500115 7.420656 12.536494 4.792555 14.888711 6.670822 7.039209 13.856801 5.325847 5.776580 9.833643 16.027423 2.398374 2.771722 2.332756 1.399105 0.000000 15.419820 14.464104 15.129055 15.702035 4.975216 9.213612 1.224073 10.016250 7.934689 2.476723 1.380841 11.254556 13.469618 12.224328 6.869583 11.670849 5.244622 13.805449 6.085050 6.897268 12.969981 5.212025 6.134215 9.001146 14.610941 3.781550 2.506573 1.520722 4.283809 3.723365 0.000000 17.019465 15.927987 16.506530 17.309470 7.437712 11.211931 2.803174 11.846410 9.958165 4.273167 1.475630 13.022229 15.085641 13.884610 9.050405 13.471589 7.681958 15.461912 8.309125 9.132156 14.706365 7.587391 8.473887 10.962619 16.132477 6.211404 4.975611 3.850672 6.512572 5.631759 2.483099 0.000000 4.847138 2.527059 3.747813 3.747909 10.372661 4.829218 11.135473 2.626624 4.776482 13.323336 13.356250 2.177335 2.161890 1.090471 6.207336 3.437610 8.968030 3.411682 7.013489 7.012256 3.907283 8.388981 8.387827 4.050630 2.770551 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AuxInfo=1/0/N:32,19,20,16,22,23,21,29,30,14,27,15,12,17,26,13,18,28,31,24,25,1,2,3,4,11,10,9,8,7,6,5/E:(2,3)(5,6)(23,24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1/rA:48ClFFFOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;s12s13;s9;s12;s5;s1s13;s15;s15;s16s18;s17s19;s17s20;s6s8s9;s2s3s4s13;s5;s26;s10s27;s26;s10s29;s7s11s28;s11;s14;s16;s8;s19;s20;s9;s21;s22;s23;s27;s29;s30;s11;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606291 0.000000 3.191887 2.262581 0.000000 3.196229 2.262210 2.266996 0.000000 13.569703 12.645364 13.718339 13.726376 0.000000 6.973663 7.046361 7.599930 7.619237 6.615787 0.000000 14.968077 13.098987 14.135756 14.802010 5.255802 8.907133 0.000000 6.063314 4.889984 5.854086 5.852758 7.933059 2.359026 9.337794 0.000000 8.323007 6.989615 8.124014 8.112464 5.667946 2.358278 7.405166 2.333629 0.000000 16.965985 15.477154 16.607749 16.931184 4.233984 10.219100 3.635410 11.163241 8.908692 0.000000 17.246703 15.395785 16.475364 17.088446 6.140862 10.965363 2.349762 11.549706 9.496199 2.682742 0.000000 4.646796 4.132614 4.727113 4.727695 9.180518 2.968205 10.605432 1.417746 3.702626 12.483579 12.843917 0.000000 2.829956 2.426684 2.439910 2.440565 11.630049 5.369482 12.707816 3.730030 6.062227 14.824719 15.001765 2.465896 0.000000 4.128761 2.717744 3.511963 3.511317 10.351838 4.366077 11.403933 2.418980 4.724804 13.489461 13.682852 1.417472 1.411066 0.000000 9.576318 8.411984 9.513348 9.513425 4.244410 2.983210 6.487797 3.712437 1.424738 7.617828 8.434756 5.025412 7.436696 6.124781 0.000000 4.099247 5.031145 5.086713 5.089230 9.472932 2.877497 11.259874 2.503724 4.432847 12.960593 13.456671 1.421164 2.843253 2.447444 5.562367 0.000000 12.226846 11.219511 12.301352 12.319552 1.427425 5.317843 5.251380 6.517599 4.243674 5.178264 6.627490 7.784381 10.224949 8.935150 2.820828 8.141265 0.000000 1.814363 3.760060 3.090145 3.092668 11.846881 5.305638 13.245083 4.249185 6.519201 15.213516 15.515438 2.833328 1.416642 2.435377 7.794580 2.450484 10.483918 0.000000 10.749524 9.097467 10.406503 10.383522 3.751285 4.382495 5.658001 4.730078 2.427064 6.710540 7.504326 6.121992 8.433773 7.061018 1.421635 6.828176 2.428906 8.944587 0.000000 9.856766 9.315050 10.179739 10.211242 3.719904 2.898575 6.705529 4.444986 2.506713 7.434669 8.504843 5.564278 8.029565 6.830551 1.420543 5.758724 2.443692 8.150554 2.454694 0.000000 2.770679 4.868590 4.404310 4.407251 10.847532 4.233425 12.572202 3.768718 5.825530 14.338892 14.789826 2.443973 2.446661 2.804554 6.970318 1.407971 9.530699 1.407182 8.230390 7.130009 0.000000 12.020080 10.502494 11.777711 11.765584 2.483196 5.381585 4.985355 6.062460 3.730873 5.433844 6.543242 7.428505 9.786045 8.428251 2.459814 8.021542 1.411908 10.228284 1.406663 2.841810 9.429466 0.000000 11.229237 10.690109 11.576588 11.614118 2.416950 4.256437 6.133924 5.839011 3.775241 6.293583 7.657014 6.973818 9.438978 8.234312 2.445434 7.131949 1.407662 9.541354 2.815063 1.409611 8.485602 2.451391 0.000000 7.041356 6.300274 7.162252 7.165756 6.647044 1.264306 8.502615 1.411378 1.401820 10.049191 10.634395 2.533493 4.989353 3.768279 2.535028 3.060184 5.253653 5.261826 3.768973 3.063692 4.464014 4.983895 4.469125 0.000000 3.190823 1.420144 1.415559 1.416044 12.855809 6.789450 13.620023 4.927085 7.208654 15.898817 15.931598 3.830002 1.507563 2.511950 8.620109 4.350295 11.436014 2.562138 9.490324 9.339488 3.844918 10.876616 10.744448 6.277670 0.000000 14.596566 13.436320 14.539808 14.671918 1.401158 7.695442 4.282481 8.852337 6.559498 2.836533 4.829580 10.143478 12.562917 11.252560 5.169176 10.520326 2.463524 12.853813 4.447317 4.817025 11.904383 3.089020 3.585152 7.629811 13.732841 0.000000 14.512660 13.109056 14.199543 14.510608 2.494220 7.793325 2.871552 8.720587 6.481749 2.455584 3.705357 10.031398 12.381490 11.055022 5.201445 10.511112 2.963641 12.758277 4.386496 5.065873 11.891344 3.193333 4.060062 7.600726 13.480547 1.413485 0.000000 15.767464 14.215780 15.319231 15.713614 3.739819 9.138188 2.440903 9.975892 7.770357 1.370528 2.413026 11.291764 13.596111 12.263861 6.542414 11.810224 4.364695 14.014845 5.651860 6.458005 13.181837 4.490703 5.456284 8.909912 14.646471 2.417040 1.410577 0.000000 15.906371 14.792950 15.921124 15.994220 2.386144 8.964864 5.077487 10.192027 7.890688 2.442857 4.973916 11.476418 13.907793 12.601187 6.487088 11.815479 3.707301 14.173452 5.742617 6.067489 13.193373 4.347680 4.756355 8.950105 15.088325 1.416213 2.443263 2.764938 0.000000 17.003110 15.716310 16.858894 17.034573 3.677070 10.113103 4.768461 11.230687 8.930637 1.364060 4.046656 12.538383 14.939875 13.614874 7.562583 12.934734 4.881246 15.258695 6.716499 7.237578 14.316436 5.341288 5.971667 10.037159 16.075350 2.426745 2.779971 2.332282 1.409493 0.000000 15.916509 14.140768 15.214294 15.784934 5.012882 9.596148 1.273188 10.199323 8.133315 2.466098 1.373784 11.495717 13.682060 12.360933 7.067669 12.099002 5.348608 14.178453 6.171451 7.150588 13.439565 5.245656 6.354553 9.265381 14.642299 3.807015 2.520499 1.517130 4.281980 3.712373 0.000000 17.785711 15.764443 16.809019 17.563913 7.481183 11.804126 2.907853 12.213481 10.295663 4.132774 1.461547 13.473851 15.511698 14.217647 9.360108 14.142492 7.831602 16.082321 8.444781 9.528529 15.437192 7.634763 8.805804 11.408458 16.356192 6.216825 4.999761 3.809615 6.432165 5.494345 2.491808 0.000000 4.987429 2.280847 3.704694 3.702258 10.378316 4.891683 11.124439 2.636339 4.715132 13.322402 13.402880 2.185823 2.157911 1.095242 6.138823 3.445417 8.952231 3.420451 6.884654 7.038859 3.899684 8.284234 8.410517 4.046300 2.679464 11.198599 10.926413 12.082357 12.552221 13.508469 12.108335 13.882977 0.000000 4.948840 6.086227 6.148202 6.152765 8.746970 2.161362 10.846481 2.757971 4.165063 12.340725 12.975835 2.177705 3.933888 3.435759 5.083859 1.090648 7.472605 3.440765 6.439365 5.040685 2.178746 7.518454 6.360044 2.770538 5.440835 9.839155 9.912754 11.236740 11.098450 12.250146 11.614754 13.732293 4.348691 0.000000 6.527462 4.544404 5.831571 5.831424 8.101254 3.245519 9.133356 1.022198 2.451299 11.106974 11.359630 2.067246 3.925456 2.516000 3.869793 3.376775 6.675526 4.734734 4.619411 4.862860 4.511175 6.012497 6.197373 2.095398 4.875068 8.924475 8.700706 9.897145 10.272292 11.245946 10.034656 11.960948 2.282541 3.758891 0.000000 10.766611 8.655260 10.136121 10.085599 4.640298 4.898381 5.838906 4.709500 2.639420 7.166428 7.722914 6.126081 8.280165 6.875629 2.189232 7.027139 3.420538 8.952771 1.097488 3.451798 8.397028 2.163362 3.912522 4.039164 9.199078 5.168946 4.956435 6.084915 6.421062 7.280015 6.437323 8.551242 6.534864 6.801539 4.365140 0.000000 9.119383 9.048949 9.712045 9.761154 4.594554 2.183369 7.553855 4.177918 2.756697 8.339508 9.384652 5.086678 7.525879 6.441034 2.176631 5.041300 3.436128 7.480716 3.441756 1.090499 6.358478 3.932260 2.179994 2.774420 8.913540 5.726711 5.996345 7.372339 6.931795 8.119077 8.036347 10.377429 6.811787 4.207356 4.802031 4.352261 0.000000 8.494136 6.583851 7.941568 7.905690 6.132616 3.243682 7.400873 2.447781 1.022296 9.090960 9.516997 3.860545 6.014312 4.616031 2.069097 4.853088 4.724026 6.680673 2.516322 3.376751 6.186567 3.920852 4.514326 2.087500 6.996320 6.903378 6.716018 7.927836 8.231576 9.194178 8.183272 10.240237 4.371852 4.792123 2.125346 2.277897 3.756531 0.000000 2.870249 5.855627 5.133818 5.137738 11.234161 4.670044 13.168530 4.665133 6.542742 14.808887 15.345845 3.435412 3.432920 3.898019 7.567671 2.168732 9.976857 2.163585 8.893315 7.539643 1.093489 10.014489 8.834421 5.146589 4.722950 12.330964 12.382664 13.686773 13.583004 14.734034 13.997235 16.027159 4.993105 2.509004 5.488024 9.161904 6.662416 7.016070 0.000000 12.922348 11.120242 12.512245 12.483218 2.742506 6.416698 4.645644 6.898880 4.599950 4.900745 5.994548 8.294733 10.588041 9.204167 3.450545 8.980033 2.184300 11.117903 2.173474 3.935782 10.385678 1.094082 3.444765 5.923424 11.599906 2.936549 2.937111 4.035714 4.041821 4.869115 4.783777 7.092705 8.959567 8.532182 6.727882 2.489160 5.026185 4.604503 11.013642 0.000000 11.617172 11.453017 12.196487 12.252160 2.609059 4.706938 6.631676 6.567959 4.678408 6.445452 7.975160 7.584395 10.036363 8.908765 3.442380 7.556299 2.163065 10.000376 3.908731 2.179343 8.849433 3.434227 1.093857 5.163418 11.401380 3.779911 4.422337 5.746968 4.760658 6.001104 6.737311 9.167529 9.185396 6.679414 7.036623 5.006127 2.524180 5.496911 9.072736 4.337775 0.000000 13.612667 12.143193 13.202710 13.593021 2.833217 7.037194 2.515311 7.837384 5.665571 3.416223 4.034053 9.141262 11.450247 10.127372 4.479866 9.666216 2.755481 11.858842 3.717570 4.479555 11.037158 2.769688 3.712471 6.776224 12.524128 2.217226 1.092924 2.156256 3.460237 3.870162 2.686066 5.128021 9.983652 9.120831 7.793104 4.254829 5.401188 5.872023 11.565125 2.700718 4.237751 0.000000 16.110322 15.171833 16.299990 16.252036 2.592157 9.147046 6.153621 10.496862 8.216336 3.428325 6.031717 11.747402 14.196221 12.914105 6.800626 12.012419 3.999811 14.400799 6.148398 6.270299 13.374513 4.771748 4.917667 9.215701 15.414483 2.179455 3.435491 3.857497 1.092672 2.189342 5.374447 7.492851 12.914867 11.250324 10.634443 6.878932 7.072573 8.614206 13.714269 4.549337 4.789656 4.377335 0.000000 18.019564 16.766612 17.924260 18.060578 4.560808 11.098938 5.702207 12.262378 9.954406 2.093274 4.628448 13.566543 15.978518 14.655432 8.574136 13.938910 5.845273 16.280436 7.727065 8.208992 15.317854 6.335460 6.904771 11.053681 17.122846 3.427018 3.874676 3.310892 2.177631 1.095063 4.558807 6.012096 14.554504 13.231884 12.286002 8.281455 9.068523 10.222767 15.712666 5.831133 6.854050 4.963996 2.533649 0.000000 17.904120 16.137686 17.242802 17.776142 6.120020 11.450699 3.216603 12.153902 10.021116 2.153445 1.027780 13.464082 15.682830 14.353151 8.874650 14.036979 6.810208 16.162847 7.924678 8.856657 15.388125 6.835392 7.884385 11.172564 16.652363 4.739588 3.853670 2.446906 4.587971 3.456486 2.033789 2.187759 14.097923 13.506741 11.996578 8.201420 9.748326 10.082875 15.914757 6.243526 8.120909 4.428556 5.580335 3.850401 0.000000 16.980721 14.894306 15.903980 16.733927 7.500201 11.226156 2.439656 11.509059 9.705076 4.685901 2.083816 12.737868 14.697990 13.425273 8.878182 13.439767 7.651347 15.297126 8.013386 9.130608 14.705499 7.361059 8.550724 10.782727 15.499734 6.348263 5.014318 4.045987 6.793089 6.038349 2.550527 1.102218 13.071089 13.083944 11.228380 8.062285 9.948959 9.611256 15.321122 6.891189 8.983439 4.903360 7.880622 6.695700 3.031440 0.000000 18.472197 16.232932 17.379468 18.086915 8.102317 12.534595 3.659783 12.819950 10.890568 4.599905 2.129037 14.109305 16.111993 14.796788 9.979350 14.850029 8.467397 16.750843 8.959308 10.246050 16.155296 8.150105 9.534326 12.063536 16.899565 6.814288 5.651701 4.427864 6.938775 5.926920 3.218110 1.106120 14.396323 14.479956 12.498782 8.963636 11.144340 10.753906 16.788557 7.490438 9.953877 5.827609 7.972689 6.345557 2.597916 1.796499 0.000000 18.392258 16.534632 17.476678 18.310900 8.085703 12.426064 3.669438 12.944086 11.057748 4.603792 2.128129 14.166464 16.205457 14.941559 10.104176 14.767166 8.507239 16.719711 9.276708 10.162907 16.039428 8.445798 9.397837 12.108241 17.076877 6.809567 5.646294 4.428023 6.935845 5.927025 3.221959 1.106011 14.652922 14.321794 12.743163 9.455890 10.954384 11.064466 16.583004 7.974401 9.658013 5.814798 7.968602 6.346858 2.593211 1.796335 1.796773 0.000000 0.3083016 0.0283961 0.0269744 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= 306 308 308 309 309 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 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= 26106 NPrTT= 135140 LenC2= 16372 LenP2D= 49851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 4.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 309 309 309 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2011.62297536812 -2011.45372930335 0.169246064766 -2011.97437195901 -0.520642655663 -2011.95370045665 0.020671502361 -2012.12988980400 -0.176189347345 -2012.16666705201 -0.036777248013 -2012.17099992264 -0.004332870631 -2012.17158977913 -0.000589856488 -2012.17170195177 -0.000112172646 -2012.17173671460 -0.000034762825 -2012.17174241737 -0.000005702772 -2012.17173714785 0.000005269516 -2012.17174668531 -0.000009537460 -2012.17174686827 -0.000000182959 -2012.17174687350 -0.000000005226 -2012.17174687386 -0.000000000357 -2012.17174687386 -0.000000000004 -2012.17174687395 -0.000000000085 -2012.17174687 18 2.005410429617e+03 -1.069354503211e+04 3.693248778007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 939524096 MDV= 939258931 LenX= 939258931 LenY= 939128890 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. -1.83768981e+00 -5.70336644e-01 -3.74615885e-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 17 9 9 9 8 8 8 7 7 7 7 6 6 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 0.043705698 0.009309695 0.029697101 -0.033345421 -0.009296642 -0.063263139 0.020987980 0.069103118 0.012283270 0.043181986 -0.056052092 0.019316681 0.003511670 -0.005238712 0.003296309 -0.002189805 0.003634604 0.064278343 0.058972501 0.013425969 -0.033540337 -0.001898828 0.000160825 0.007170084 0.002437933 0.001172987 0.008507447 -0.008841790 0.006943910 -0.001166617 -0.001130157 0.008302537 -0.007900447 -0.015232009 -0.003464168 -0.012502192 0.002151017 0.000005230 -0.007615231 -0.003129645 -0.000579200 -0.000471306 0.016468176 0.001804590 -0.011868986 -0.012382122 -0.001511461 0.012790277 -0.001205872 -0.003332971 0.009023710 -0.024363782 -0.004600921 -0.005683687 0.003250669 0.001093041 -0.001191527 0.011373732 0.004551576 0.014239826 0.003654135 0.000838987 0.003130275 -0.004981024 -0.001581368 -0.002973161 -0.002860850 -0.001153596 -0.001628683 0.002406213 -0.004406511 -0.072995287 -0.029698460 -0.004233842 0.018574802 -0.007360255 -0.005688531 0.003731662 0.008080275 0.001322919 -0.002506230 -0.008024259 0.006768284 -0.002691400 -0.006659677 0.001292164 -0.000578713 -0.007925708 0.000750785 0.000501217 -0.049972329 -0.012758576 0.032122559 0.003382025 -0.000127658 0.000397300 0.001105286 -0.000028094 -0.003736608 0.004789952 0.000481031 -0.006245094 -0.001400525 -0.000238574 0.000368186 0.002343758 -0.000187777 -0.004674274 -0.003245851 -0.001268725 -0.005832466 0.001353986 0.000141657 0.000277438 0.000638150 0.000103872 0.000030734 -0.001649089 -0.001128594 -0.001400515 -0.001303716 -0.000550659 0.001192618 -0.001526682 0.000966607 -0.000760149 0.000448134 -0.002582475 0.001636776 0.001557330 -0.000127715 -0.000087495 0.001545081 -0.008451968 0.004532996 -0.003201787 -0.005238587 0.004651511 -0.002336215 0.000062412 -0.001213066 -0.001479829 0.001592618 0.000775489 0.072995287 0.017005081 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2012.21203625451 -2012.21206023982 -0.000023985317 -2012.21206022825 0.000000011575 -2012.21206033488 -0.000000106636 -2012.21206035300 -0.000000018118 -2012.21206035684 -0.000000003840 -2012.21206035705 -0.000000000207 -2012.21206035703 0.000000000022 -2012.21206035713 -0.000000000104 -2012.21206036 9 2.003816200180e+03 -1.059759184410e+04 3.646135804830e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 411766 IEndB= 411766 NGot= 939524096 MDV= 939258931 LenX= 939258931 LenY= 939128890 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. (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 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720359 -24.313576 -24.306427 -24.306370 -18.826232 -18.765322 -18.730745 -14.075552 -14.071922 -14.022721 -14.016320 -10.163437 -10.066553 -10.001586 -9.999400 -9.993376 -9.992639 -9.983837 -9.979532 -9.970189 -9.962331 -9.956194 -9.951427 -9.943256 -9.936313 -9.935966 -9.933639 -9.931651 -9.928996 -9.927255 -9.925960 -9.922757 -9.199317 -7.025457 -7.011211 -7.010691 -1.194667 -1.119082 -1.114456 -1.007807 -0.997476 -0.942671 -0.905757 -0.887385 -0.884285 -0.839977 -0.837613 -0.800775 -0.783025 -0.752416 -0.743517 -0.721354 -0.714224 -0.704575 -0.688939 -0.654800 -0.652867 -0.630389 -0.601739 -0.598011 -0.595144 -0.590636 -0.569810 -0.559233 -0.542375 -0.536897 -0.526687 -0.520797 -0.520015 -0.517524 -0.504711 -0.475973 -0.469332 -0.461957 -0.458019 -0.447955 -0.444388 -0.437681 -0.431942 -0.421739 -0.420647 -0.411391 -0.406661 -0.405858 -0.402597 -0.397374 -0.392942 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0.345425 0.347262 0.355335 0.357949 0.358941 0.361931 0.362827 0.365925 0.367797 0.370330 0.375526 0.383113 0.384001 0.389508 0.393180 0.396387 0.398592 0.405003 0.406767 0.408573 0.417248 0.421508 0.428747 0.442945 0.448802 0.462049 0.470131 0.473553 0.475704 0.478810 0.485185 0.485741 0.497205 0.507676 0.512830 0.534717 0.538005 0.542891 0.554139 0.564078 0.575164 0.586295 0.590593 0.594563 0.596286 0.598606 0.608052 0.616050 0.617168 0.633278 0.641426 0.646301 0.650319 0.661669 0.663311 0.669825 0.675992 0.702938 0.718815 0.724676 0.742089 0.749864 0.754181 0.758255 0.760222 0.769220 0.774669 0.777579 0.798111 0.814927 0.820069 0.837428 0.844278 0.847771 0.872635 0.875884 0.879381 0.882582 0.892179 0.905091 0.911397 0.917289 0.931824 0.937556 0.943457 0.951884 0.957013 0.962507 0.971083 0.975642 1.000369 1.002720 1.009182 1.013531 1.019417 1.025302 1.035991 1.056737 1.059980 1.073640 1.083963 1.084998 1.097145 1.109673 1.113221 1.127850 1.131995 1.146172 1.166048 1.191538 1.195015 1.216715 1.221703 1.245107 1.296686 1.307626 1.333960 1.351706 1.359149 1.380781 1.410534 1.428465 1.468448 1.475015 1.500172 1.690713 1.716201 1.775468 1.794265 1.852629 2.184636 5.871213 5.896805 5.912299 8.835006 22.199773 22.271932 22.295147 22.382271 22.395332 22.480418 22.506232 22.510878 22.518173 22.549019 22.549083 22.555993 22.595649 22.602706 22.627835 22.650579 22.668607 22.687823 22.728969 22.748696 22.755220 31.442790 31.482730 31.497980 31.529315 41.529318 41.552932 41.560625 52.898083 52.927942 53.057315 217.742187 137.016820 37.166695 37.166740 37.166875 29.115286 29.117223 29.118028 22.044936 22.044897 22.045594 22.045923 15.965271 15.959603 15.956912 15.956758 15.955628 15.956773 15.956580 15.957137 15.953184 15.953762 15.955555 15.953209 15.954281 15.954104 15.954641 15.954393 15.953655 15.952506 15.954172 15.958018 15.954386 21.398223 20.478710 20.497820 20.497967 3.292625 3.873515 3.875797 2.555572 2.329008 2.415948 2.222553 1.916052 1.899965 2.105582 1.875420 1.646869 2.333888 1.832105 1.792133 1.702705 1.892225 1.616954 1.967295 1.620260 2.213956 1.859311 1.847953 1.553617 1.762681 1.595282 1.894843 1.700480 1.662711 1.668839 1.669589 2.725539 2.368597 1.528090 1.581465 1.511480 1.600860 1.542302 1.833825 1.605077 1.454202 1.522057 1.296330 1.440282 1.360514 1.269712 1.578978 1.208981 1.341739 2.883711 2.832760 2.272994 1.476385 1.468268 1.656746 1.582613 2.010963 1.907444 3.255931 2.108767 2.220284 1.589431 1.698270 3.428859 2.215205 1.698241 1.391701 1.832294 1.749120 1.666262 1.757010 2.464524 2.045639 1.297898 1.266523 1.218778 2.039924 2.154960 1.890865 1.808172 1.948808 1.753430 2.357288 1.753389 1.739922 1.663081 1.645991 1.429124 1.803586 2.699712 2.197456 1.349570 2.044142 3.178731 4.038645 2.367671 2.155703 1.639476 1.755637 1.907975 1.678015 1.809324 1.834952 1.314025 2.597117 1.732970 2.022023 1.506008 1.459064 1.568657 1.390786 1.403268 1.492122 1.452970 1.480804 1.641586 1.042248 1.638755 1.843937 0.974255 1.631557 1.787381 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6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74384 1.22400 0.97496 1.00962 1.09446 0.92258 1.78359 1.80231 1.80135 0.22871 0.22754 0.22710 0.68060 0.91540 0.90913 0.58977 0.95654 0.90476 1.13102 0.86124 1.03004 0.91116 1.36058 1.40822 1.14272 0.47193 0.50470 0.35056 1.13104 0.86123 1.03211 0.91300 1.33542 1.15835 1.41205 0.44913 0.35883 0.49970 1.13104 0.86123 1.03206 0.91303 1.24515 1.24879 1.41183 0.39827 0.40995 0.50014 1.13227 0.85940 0.94037 0.90870 0.97411 1.22707 1.24841 0.16539 0.42119 0.41956 1.13250 0.85921 0.97048 0.86314 1.30078 1.07510 1.01420 0.44273 0.40793 0.21621 1.13251 0.85921 0.97167 0.85776 1.08843 1.18965 1.09924 0.28905 0.39838 0.39989 1.15908 0.83119 0.81710 0.75298 0.96388 1.19126 0.97639 0.16126 0.48525 0.17714 1.15909 0.83119 0.81758 0.75172 0.96664 1.18990 0.97469 0.16203 0.48776 0.16196 1.15971 0.83037 0.88038 0.76299 1.07927 0.95964 0.89766 0.17592 0.10404 0.23552 1.15914 0.83119 0.82469 0.70568 0.98842 1.01961 1.10640 0.15464 0.20279 0.37828 1.17437 0.81410 0.76587 0.28589 0.82077 0.81050 0.94569 -0.08953 0.18529 -0.25411 1.17426 0.81401 0.75279 0.38391 0.90281 0.84875 0.88517 -0.20075 0.21325 -0.21947 1.17429 0.81400 0.74247 0.61569 0.90201 0.79459 0.94159 0.18014 0.24839 0.20316 1.17438 0.81411 0.76490 0.31057 0.81049 0.81590 0.94568 -0.09318 0.19092 -0.22846 1.17436 0.81406 0.75509 0.56443 0.94075 0.76005 0.92137 0.05919 0.22056 0.12021 1.17442 0.81403 0.77035 0.32952 0.75805 0.84139 0.94057 -0.06353 0.19064 -0.10509 1.17444 0.81390 0.73877 0.72494 0.78521 0.83809 0.92321 0.02166 0.24397 0.04830 1.17433 0.81410 0.74572 0.56246 0.90892 0.79886 0.92131 0.11311 0.26189 0.14177 1.17434 0.81408 0.75189 0.55406 0.94050 0.76863 0.91788 0.06393 0.23220 0.08970 1.17438 0.81404 0.75444 0.52922 0.90684 0.76449 0.94504 -0.04922 0.21909 0.11854 1.17434 0.81409 0.75096 0.52784 0.92909 0.78264 0.91815 0.09306 0.24300 0.09846 1.17436 0.81405 0.75071 0.57355 0.91240 0.76759 0.94334 0.04389 0.23516 0.17088 1.17445 0.81437 0.79050 0.12731 0.84352 0.79454 0.86049 0.13525 0.14700 0.03218 1.17488 0.81372 0.81210 0.36035 0.78362 0.70188 0.79701 0.10394 0.08155 0.10614 1.17449 0.81401 0.77985 0.28876 0.83188 0.87512 0.81719 -0.10635 0.02359 0.13631 1.17429 0.81399 0.74787 0.55230 0.96127 0.86859 0.81488 0.17115 0.09373 0.18674 1.17442 0.81387 0.76797 0.43412 0.88064 0.87534 0.80823 0.01800 0.03935 0.16026 1.17433 0.81409 0.75059 0.55183 0.90069 0.90514 0.82780 -0.03598 0.19116 0.22256 1.17443 0.81415 0.77049 0.48681 0.96271 0.83800 0.78155 0.16065 0.15622 0.19925 1.17451 0.81403 0.78962 0.21413 0.84866 0.86024 0.78822 0.03276 0.12901 0.15606 1.17423 0.81445 0.73131 0.69765 0.97880 0.81694 0.89939 0.21894 0.11338 0.16968 0.51071 0.22850 0.50270 0.17659 0.49829 0.20049 0.51475 0.26154 0.50494 0.18451 0.49883 0.20476 0.51000 0.22787 0.51197 0.22020 0.51059 0.22959 0.50285 0.18362 0.50888 0.23097 0.51605 0.23649 0.47855 0.17560 0.50411 0.22590 0.51075 0.26128 0.51070 0.26035 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 Cl F F F O O O N N N N C C 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 0.003736 -0.172161 -0.150842 -0.151485 -0.296472 -0.282268 -0.285799 -0.515550 -0.502558 -0.085525 -0.370842 0.541151 0.445290 -0.616342 0.494682 -0.330040 0.349633 -0.312485 -0.442463 -0.307212 -0.176871 -0.331628 -0.385924 0.280387 0.264815 0.365161 -0.384806 0.027805 -0.302213 -0.344253 0.192751 -0.614762 0.260796 0.320712 0.301225 0.223705 0.310551 0.296418 0.262137 0.267835 0.259824 0.313532 0.260155 0.247455 0.345847 0.269989 0.227962 0.228946 0.00000 -2.22497107e+00 -8.89083633e-01 -5.18861565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6553 -2.2598 -1.3188 6.2313 -217.4495 -195.4663 -183.1870 -1.8383 8.3904 1.7001 -18.7486 3.2347 15.5139 -1.8383 8.3904 1.7001 -1066.3926 -2.6746 -34.8394 -121.6951 -10.8130 74.1785 -75.7002 -13.1107 -26.2119 37.6249 -43431.9370 -2199.8645 -2031.9743 -60.5867 978.6786 571.9213 538.5180 -143.6402 559.9668 -6898.3132 -7180.1412 -706.9012 -138.7304 -15.7028 198.3738 0 -2012.2120604 3.617E-9 8.946E-6 -13.9390985,2.4048938,11.5342048,-1.3667288,6.238032,1.2639909 C01 [X(C21H16Cl1F3N4O3)] -2.2249711 -0.8890836 -0.5188616 @ 0.000022920 0.000001471 0.000009902 -0.000012585 -0.000003194 -0.000009258 -0.000010115 -0.000007301 -0.000000163 -0.000028181 0.000019659 0.000002188 0.000003068 0.000019508 0.000001590 -0.000001482 0.000000604 0.000008824 -0.000009059 -0.000002858 0.000000550 -0.000000665 -0.000007888 0.000004588 -0.000005272 0.000004430 0.000002100 -0.000000798 -0.000003483 0.000002021 -0.000005204 0.000004357 -0.000010395 0.000002221 0.000007846 -0.000008462 -0.000018483 -0.000004396 0.000015969 0.000003313 0.000001030 -0.000002169 0.000001881 -0.000008630 -0.000005536 0.000001866 -0.000006312 0.000007290 -0.000015662 -0.000008932 -0.000010278 -0.000022802 -0.000000983 -0.000008462 0.000004396 -0.000001652 0.000005853 -0.000002668 0.000007833 0.000005408 -0.000006193 0.000002198 -0.000001916 -0.000005106 0.000005645 0.000003639 0.000008432 0.000000129 0.000004122 0.000005338 0.000002160 -0.000010253 0.000064280 -0.000017634 -0.000011489 0.000011815 -0.000012912 0.000008263 -0.000003337 0.000002348 -0.000004178 -0.000002089 -0.000002408 0.000004679 -0.000005338 0.000001157 0.000001171 0.000001947 0.000002481 -0.000001259 0.000019936 0.000003798 -0.000005257 0.000001140 0.000003546 0.000001271 -0.000001121 0.000000955 -0.000000556 0.000001104 0.000002983 -0.000000276 0.000001546 -0.000011901 -0.000001250 -0.000000651 -0.000003128 0.000000099 -0.000000737 0.000000089 0.000000903 -0.000001387 0.000008952 0.000000183 0.000003481 0.000001284 0.000000563 0.000001354 -0.000000529 -0.000000235 -0.000002307 0.000002061 0.000001000 0.000001809 0.000000081 -0.000000171 -0.000000551 0.000002076 0.000002822 0.000000259 -0.000000250 0.000002901 -0.000001256 0.000000677 0.000006005 0.000000436 -0.000000541 -0.000004273 0.000002816 -0.000000519 -0.000004842 -0.000002309 -0.000003908 -0.000003225 448.69790959999966 AuxInfo=1/0/N:32,19,20,16,22,23,21,29,30,14,27,15,12,17,26,13,18,28,31,24,25,1,2,3,4,11,10,9,8,7,6,5/E:(2,3)(5,6)(23,24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1/rA:48ClFFFOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;s12s13;s9;s12;s5;s1s13;s15;s15;s16s18;s17s19;s17s20;s6s8s9;s2s3s4s13;s5;s26;s10s27;s26;s10s29;s7s11s28;s11;s14;s16;s8;s19;s20;s9;s21;s22;s23;s27;s29;s30;s11;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000216239 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C21H16ClF3N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 448.69790959999966 0 1 AuxInfo=1/0/N:32,19,20,16,22,23,21,29,30,14,27,15,12,17,26,13,18,28,31,24,25,1,2,3,4,11,10,9,8,7,6,5/E:(2,3)(5,6)(23,24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1/rA:48ClFFFOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;s12s13;s9;s12;s5;s1s13;s15;s15;s16s18;s17s19;s17s20;s6s8s9;s2s3s4s13;s5;s26;s10s27;s26;s10s29;s7s11s28;s11;s14;s16;s8;s19;s20;s9;s21;s22;s23;s27;s29;s30;s11;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23103.inp" -scrdir="/scratch/" chk=000216239-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216239 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 35 19 19 19 16 16 16 14 14 14 14 12 12 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 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 3 1 1 1 0 0 0 2 2 2 2 0 0 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 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| 0.000131 0.000039 0.103226 0.024858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.412524e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2935.4277990994 360 844 360 119 119 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 0 448.69790959999966 AuxInfo=1/0/N:32,19,20,16,22,23,21,29,30,14,27,15,12,17,26,13,18,28,31,24,25,1,2,3,4,11,10,9,8,7,6,5/E:(2,3)(5,6)(23,24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1/rA:48ClFFFOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;s12s13;s9;s12;s5;s1s13;s15;s15;s16s18;s17s19;s17s20;s6s8s9;s2s3s4s13;s5;s26;s10s27;s26;s10s29;s7s11s28;s11;s14;s16;s8;s19;s20;s9;s21;s22;s23;s27;s29;s30;s11;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606290 0.000000 3.191887 2.262581 0.000000 3.196229 2.262210 2.266997 0.000000 13.569702 12.645363 13.718339 13.726376 0.000000 6.973662 7.046361 7.599930 7.619236 6.615786 0.000000 14.968077 13.098986 14.135757 14.802010 5.255803 8.907133 0.000000 6.063315 4.889983 5.854087 5.852758 7.933059 2.359026 9.337794 0.000000 8.323007 6.989614 8.124014 8.112463 5.667946 2.358277 7.405167 2.333628 0.000000 16.965985 15.477154 16.607750 16.931184 4.233984 10.219100 3.635411 11.163241 8.908692 0.000000 17.246703 15.395785 16.475365 17.088446 6.140862 10.965362 2.349761 11.549705 9.496199 2.682742 0.000000 4.646795 4.132614 4.727114 4.727694 9.180518 2.968206 10.605433 1.417747 3.702626 12.483580 12.843917 0.000000 2.829957 2.426684 2.439910 2.440565 11.630049 5.369481 12.707816 3.730030 6.062226 14.824720 15.001765 2.465895 0.000000 4.128760 2.717744 3.511964 3.511317 10.351837 4.366077 11.403934 2.418980 4.724804 13.489462 13.682852 1.417471 1.411066 0.000000 9.576318 8.411984 9.513348 9.513426 4.244410 2.983210 6.487798 3.712437 1.424738 7.617829 8.434755 5.025413 7.436696 6.124781 0.000000 4.099246 5.031145 5.086714 5.089230 9.472931 2.877497 11.259874 2.503724 4.432846 12.960593 13.456671 1.421163 2.843253 2.447443 5.562367 0.000000 12.226845 11.219511 12.301352 12.319552 1.427424 5.317842 5.251381 6.517599 4.243675 5.178265 6.627491 7.784382 10.224949 8.935150 2.820828 8.141265 0.000000 1.814363 3.760059 3.090145 3.092668 11.846881 5.305638 13.245083 4.249185 6.519201 15.213516 15.515438 2.833328 1.416642 2.435376 7.794580 2.450484 10.483918 0.000000 10.749523 9.097467 10.406503 10.383522 3.751285 4.382494 5.658002 4.730077 2.427064 6.710541 7.504327 6.121993 8.433773 7.061017 1.421634 6.828176 2.428906 8.944587 0.000000 9.856766 9.315050 10.179739 10.211242 3.719904 2.898574 6.705530 4.444986 2.506713 7.434669 8.504843 5.564278 8.029565 6.830550 1.420543 5.758724 2.443692 8.150554 2.454694 0.000000 2.770678 4.868590 4.404310 4.407251 10.847533 4.233425 12.572202 3.768719 5.825530 14.338893 14.789826 2.443973 2.446661 2.804554 6.970318 1.407972 9.530699 1.407182 8.230390 7.130009 0.000000 12.020079 10.502493 11.777712 11.765584 2.483196 5.381584 4.985356 6.062459 3.730873 5.433844 6.543241 7.428506 9.786045 8.428251 2.459814 8.021542 1.411908 10.228284 1.406663 2.841810 9.429467 0.000000 11.229237 10.690109 11.576589 11.614118 2.416950 4.256437 6.133924 5.839010 3.775241 6.293583 7.657014 6.973818 9.438978 8.234311 2.445433 7.131949 1.407662 9.541354 2.815062 1.409611 8.485602 2.451391 0.000000 7.041356 6.300273 7.162252 7.165756 6.647043 1.264306 8.502615 1.411378 1.401820 10.049191 10.634395 2.533494 4.989353 3.768278 2.535028 3.060184 5.253653 5.261826 3.768972 3.063692 4.464014 4.983895 4.469125 0.000000 3.190823 1.420144 1.415559 1.416043 12.855809 6.789450 13.620024 4.927085 7.208654 15.898818 15.931598 3.830002 1.507563 2.511951 8.620110 4.350295 11.436014 2.562138 9.490324 9.339489 3.844918 10.876617 10.744448 6.277670 0.000000 14.596566 13.436320 14.539809 14.671918 1.401158 7.695442 4.282482 8.852337 6.559498 2.836534 4.829580 10.143478 12.562917 11.252559 5.169176 10.520326 2.463524 12.853813 4.447317 4.817025 11.904384 3.089020 3.585152 7.629811 13.732841 0.000000 14.512660 13.109056 14.199544 14.510608 2.494220 7.793325 2.871553 8.720587 6.481750 2.455584 3.705357 10.031399 12.381490 11.055022 5.201446 10.511113 2.963642 12.758277 4.386497 5.065874 11.891344 3.193333 4.060062 7.600727 13.480548 1.413485 0.000000 15.767465 14.215780 15.319232 15.713614 3.739819 9.138188 2.440904 9.975892 7.770357 1.370528 2.413026 11.291765 13.596111 12.263861 6.542414 11.810224 4.364695 14.014845 5.651860 6.458005 13.181837 4.490703 5.456284 8.909912 14.646472 2.417040 1.410577 0.000000 15.906372 14.792950 15.921125 15.994220 2.386145 8.964864 5.077488 10.192027 7.890689 2.442857 4.973917 11.476418 13.907793 12.601187 6.487089 11.815479 3.707302 14.173452 5.742617 6.067489 13.193373 4.347680 4.756356 8.950106 15.088326 1.416213 2.443263 2.764938 0.000000 17.003110 15.716309 16.858895 17.034573 3.677071 10.113103 4.768461 11.230686 8.930638 1.364059 4.046656 12.538384 14.939875 13.614874 7.562583 12.934733 4.881246 15.258694 6.716499 7.237578 14.316436 5.341288 5.971667 10.037159 16.075351 2.426745 2.779971 2.332281 1.409494 0.000000 15.916509 14.140767 15.214295 15.784934 5.012882 9.596147 1.273188 10.199322 8.133315 2.466099 1.373784 11.495717 13.682059 12.360933 7.067669 12.099001 5.348609 14.178452 6.171452 7.150588 13.439565 5.245656 6.354553 9.265381 14.642299 3.807015 2.520499 1.517130 4.281980 3.712373 0.000000 17.785711 15.764443 16.809019 17.563913 7.481183 11.804125 2.907852 12.213481 10.295663 4.132775 1.461547 13.473852 15.511698 14.217647 9.360108 14.142492 7.831602 16.082320 8.444781 9.528529 15.437192 7.634762 8.805804 11.408458 16.356192 6.216826 4.999761 3.809615 6.432165 5.494345 2.491808 0.000000 4.987430 2.280846 3.704695 3.702258 10.378316 4.891683 11.124439 2.636339 4.715132 13.322403 13.402879 2.185823 2.157911 1.095242 6.138824 3.445417 8.952232 3.420451 6.884654 7.038859 3.899685 8.284234 8.410517 4.046300 2.679464 11.198599 10.926413 12.082358 12.552222 13.508469 12.108335 13.882977 0.000000 4.948840 6.086227 6.148202 6.152765 8.746970 2.161363 10.846481 2.757972 4.165063 12.340725 12.975835 2.177705 3.933888 3.435759 5.083859 1.090648 7.472605 3.440765 6.439365 5.040685 2.178746 7.518454 6.360044 2.770538 5.440835 9.839155 9.912755 11.236740 11.098450 12.250146 11.614754 13.732293 4.348691 0.000000 6.527461 4.544403 5.831571 5.831424 8.101254 3.245518 9.133356 1.022197 2.451299 11.106975 11.359630 2.067246 3.925456 2.515999 3.869793 3.376774 6.675526 4.734734 4.619411 4.862860 4.511175 6.012497 6.197373 2.095397 4.875068 8.924475 8.700707 9.897145 10.272293 11.245946 10.034656 11.960948 2.282541 3.758891 0.000000 10.766611 8.655260 10.136122 10.085599 4.640298 4.898382 5.838906 4.709500 2.639421 7.166428 7.722914 6.126081 8.280165 6.875629 2.189232 7.027140 3.420538 8.952772 1.097489 3.451798 8.397029 2.163363 3.912522 4.039165 9.199079 5.168946 4.956436 6.084915 6.421063 7.280015 6.437323 8.551241 6.534864 6.801539 4.365140 0.000000 9.119382 9.048948 9.712045 9.761153 4.594554 2.183369 7.553856 4.177918 2.756697 8.339509 9.384652 5.086678 7.525878 6.441033 2.176631 5.041299 3.436128 7.480716 3.441756 1.090499 6.358478 3.932260 2.179995 2.774420 8.913539 5.726712 5.996346 7.372340 6.931795 8.119078 8.036347 10.377430 6.811787 4.207356 4.802031 4.352261 0.000000 8.494136 6.583851 7.941569 7.905690 6.132615 3.243681 7.400873 2.447780 1.022296 9.090960 9.516996 3.860545 6.014312 4.616031 2.069097 4.853088 4.724026 6.680673 2.516321 3.376750 6.186568 3.920852 4.514326 2.087500 6.996321 6.903377 6.716018 7.927835 8.231576 9.194177 8.183271 10.240236 4.371852 4.792123 2.125346 2.277897 3.756530 0.000000 2.870249 5.855627 5.133819 5.137738 11.234161 4.670044 13.168530 4.665133 6.542742 14.808888 15.345845 3.435411 3.432920 3.898018 7.567671 2.168732 9.976857 2.163585 8.893315 7.539643 1.093489 10.014489 8.834421 5.146590 4.722950 12.330964 12.382665 13.686773 13.583005 14.734034 13.997235 16.027159 4.993105 2.509004 5.488024 9.161904 6.662416 7.016070 0.000000 12.922349 11.120242 12.512246 12.483218 2.742505 6.416699 4.645644 6.898880 4.599951 4.900745 5.994548 8.294734 10.588041 9.204167 3.450545 8.980033 2.184301 11.117903 2.173475 3.935782 10.385679 1.094083 3.444765 5.923425 11.599907 2.936548 2.937111 4.035714 4.041821 4.869114 4.783777 7.092704 8.959568 8.532182 6.727883 2.489161 5.026185 4.604503 11.013643 0.000000 11.617172 11.453017 12.196488 12.252160 2.609059 4.706939 6.631676 6.567960 4.678409 6.445452 7.975160 7.584396 10.036364 8.908765 3.442380 7.556300 2.163065 10.000377 3.908731 2.179344 8.849434 3.434227 1.093857 5.163418 11.401380 3.779911 4.422338 5.746968 4.760658 6.001104 6.737312 9.167529 9.185397 6.679415 7.036623 5.006127 2.524181 5.496911 9.072737 4.337775 0.000000 13.612667 12.143193 13.202711 13.593021 2.833217 7.037193 2.515312 7.837384 5.665571 3.416223 4.034053 9.141263 11.450247 10.127372 4.479866 9.666216 2.755481 11.858842 3.717570 4.479555 11.037158 2.769688 3.712471 6.776224 12.524128 2.217226 1.092925 2.156256 3.460237 3.870162 2.686066 5.128021 9.983653 9.120831 7.793104 4.254829 5.401189 5.872023 11.565125 2.700718 4.237751 0.000000 16.110322 15.171832 16.299990 16.252035 2.592157 9.147046 6.153621 10.496861 8.216336 3.428324 6.031717 11.747403 14.196221 12.914104 6.800626 12.012419 3.999810 14.400798 6.148398 6.270299 13.374513 4.771747 4.917667 9.215701 15.414483 2.179454 3.435490 3.857496 1.092671 2.189342 5.374446 7.492851 12.914867 11.250323 10.634443 6.878931 7.072573 8.614205 13.714268 4.549336 4.789655 4.377334 0.000000 18.019564 16.766612 17.924260 18.060578 4.560808 11.098938 5.702207 12.262378 9.954406 2.093274 4.628448 13.566543 15.978518 14.655432 8.574136 13.938910 5.845273 16.280436 7.727065 8.208992 15.317854 6.335460 6.904771 11.053682 17.122847 3.427019 3.874676 3.310891 2.177631 1.095063 4.558807 6.012097 14.554504 13.231885 12.286003 8.281455 9.068524 10.222767 15.712667 5.831133 6.854050 4.963996 2.533649 0.000000 17.904120 16.137686 17.242802 17.776142 6.120019 11.450698 3.216603 12.153902 10.021116 2.153445 1.027780 13.464083 15.682830 14.353151 8.874650 14.036979 6.810209 16.162846 7.924679 8.856657 15.388126 6.835392 7.884385 11.172564 16.652363 4.739588 3.853669 2.446906 4.587971 3.456486 2.033789 2.187760 14.097923 13.506741 11.996578 8.201419 9.748327 10.082875 15.914757 6.243526 8.120909 4.428556 5.580335 3.850401 0.000000 16.980720 14.894306 15.903980 16.733927 7.500200 11.226155 2.439655 11.509058 9.705076 4.685901 2.083815 12.737869 14.697990 13.425273 8.878182 13.439767 7.651347 15.297125 8.013386 9.130607 14.705499 7.361058 8.550724 10.782726 15.499734 6.348263 5.014318 4.045987 6.793089 6.038348 2.550527 1.102218 13.071089 13.083944 11.228379 8.062284 9.948959 9.611255 15.321121 6.891188 8.983439 4.903360 7.880621 6.695699 3.031440 0.000000 18.472196 16.232931 17.379468 18.086914 8.102316 12.534594 3.659782 12.819950 10.890568 4.599905 2.129037 14.109305 16.111992 14.796788 9.979350 14.850028 8.467397 16.750842 8.959308 10.246049 16.155296 8.150104 9.534326 12.063536 16.899565 6.814288 5.651701 4.427864 6.938775 5.926920 3.218110 1.106120 14.396323 14.479956 12.498782 8.963635 11.144340 10.753905 16.788557 7.490437 9.953877 5.827609 7.972688 6.345557 2.597916 1.796499 0.000000 18.392257 16.534632 17.476678 18.310899 8.085703 12.426063 3.669437 12.944086 11.057748 4.603793 2.128129 14.166464 16.205456 14.941558 10.104176 14.767166 8.507239 16.719710 9.276709 10.162907 16.039428 8.445797 9.397837 12.108240 17.076877 6.809567 5.646294 4.428023 6.935845 5.927025 3.221959 1.106011 14.652922 14.321793 12.743163 9.455889 10.954384 11.064465 16.583004 7.974401 9.658013 5.814797 7.968602 6.346858 2.593211 1.796335 1.796773 0.000000 C21H16ClF3N4O3 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 0 448.69790959999966 AuxInfo=1/0/N:32,19,20,16,22,23,21,29,30,14,27,15,12,17,26,13,18,28,31,24,25,1,2,3,4,11,10,9,8,7,6,5/E:(2,3)(5,6)(23,24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1/rA:48ClFFFOO1O1NNN2NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s8;;s12s13;s9;s12;s5;s1s13;s15;s15;s16s18;s17s19;s17s20;s6s8s9;s2s3s4s13;s5;s26;s10s27;s26;s10s29;s7s11s28;s11;s14;s16;s8;s19;s20;s9;s21;s22;s23;s27;s29;s30;s11;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3083016 0.0283961 0.0269744 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= 26106 NPrTT= 135140 LenC2= 16372 LenP2D= 49851. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 4.52D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 308 309 309 309 309 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -2011.65533859149 -2010.70966067848 0.945677913016 -2011.78526773447 -1.075607055988 -2012.02296336161 -0.237695627147 -2012.09407310861 -0.071109746994 -2012.19759078196 -0.103517673354 -2012.20946486233 -0.011874080368 -2012.21146432655 -0.001999464217 -2012.21189703592 -0.000432709369 -2012.21192233042 -0.000025294504 -2012.21192625184 -0.000003921420 -2012.21199020214 -0.000063950301 -2012.21199587018 -0.000005668042 -2012.21198908616 0.000006784025 -2012.21199961620 -0.000010530041 -2012.21199998662 -0.000000370419 -2012.21199999697 -0.000000010353 -2012.21199999785 -0.000000000878 -2012.21199999788 -0.000000000029 -2012.21199999781 0.000000000067 -2012.21200000 20 2.003816450999e+03 -1.059759214290e+04 3.646135892807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 412354 IEndB= 412354 NGot= 939524096 MDV= 939258343 LenX= 939258343 LenY= 939128302 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= 939523252 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= 510000000 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= 2.87D-14 1.00D-09 XBig12= 1.06D+03 1.73D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 3.87D+02 4.25D+00. 144 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 1.21D+00 1.91D-01. 144 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 2.29D-03 5.14D-03. 126 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 5.27D-07 5.38D-05. 32 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 5.21D-11 5.38D-07. 3 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 9.44D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 737 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 532.936 -3.310 250.156 27.855 24.196 171.092 828.584 -21.209 488.187 65.140 90.402 325.355 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7069.100S 2017-11-22T20:32:43.000+01:00 -100.72036 -24.31357 -24.30642 -24.30636 -18.82624 -18.76533 -18.73075 -14.07555 -14.07191 -14.02272 -14.01632 -10.16344 -10.06656 -10.00159 -9.99940 -9.99337 -9.99263 -9.98383 -9.97952 -9.97020 -9.96234 -9.95620 -9.95143 -9.94325 -9.93630 -9.93596 -9.93363 -9.93166 -9.92900 -9.92725 -9.92596 -9.92275 -9.19932 -7.02546 -7.01121 -7.01069 -1.19466 -1.11908 -1.11445 -1.00781 -0.99748 -0.94267 -0.90576 -0.88738 -0.88428 -0.83998 -0.83761 -0.80077 -0.78302 -0.75242 -0.74352 -0.72136 -0.71422 -0.70457 -0.68894 -0.65480 -0.65287 -0.63039 -0.60174 -0.59801 -0.59515 -0.59064 -0.56981 -0.55923 -0.54238 -0.53689 -0.52669 -0.52079 -0.52001 -0.51752 -0.50471 -0.47598 -0.46933 -0.46196 -0.45802 -0.44796 -0.44439 -0.43768 -0.43194 -0.42174 -0.42065 -0.41139 -0.40666 -0.40586 -0.40260 -0.39737 -0.39294 -0.39166 -0.38838 -0.38663 -0.38055 -0.37564 -0.37199 -0.36730 -0.36462 -0.36216 -0.36004 -0.35442 -0.35115 -0.34813 -0.34610 -0.33917 -0.33345 -0.33288 -0.32204 -0.31824 -0.29015 -0.28257 -0.28006 -0.26817 -0.25406 -0.25039 -0.24637 -0.24358 -0.23652 -0.22494 -0.21310 -0.20509 -0.20330 -0.08944 -0.08827 -0.07834 -0.06872 -0.06041 -0.04929 -0.03420 -0.01128 -0.00444 0.00926 0.01713 0.04040 0.04299 0.04365 0.05617 0.06938 0.07943 0.08224 0.08877 0.09138 0.10065 0.10388 0.10798 0.11745 0.12518 0.12799 0.13123 0.13525 0.13681 0.13882 0.14131 0.14786 0.15136 0.15354 0.16234 0.16451 0.17616 0.17839 0.19341 0.19554 0.20765 0.21297 0.21411 0.21913 0.22327 0.22623 0.22917 0.23414 0.23842 0.24190 0.24652 0.24985 0.26237 0.26412 0.26755 0.27043 0.27363 0.27597 0.27734 0.28079 0.28408 0.29160 0.29205 0.29869 0.30145 0.30884 0.31067 0.31562 0.32056 0.32321 0.33144 0.33359 0.33446 0.34082 0.34543 0.34728 0.35537 0.35797 0.35894 0.36194 0.36281 0.36592 0.36783 0.37035 0.37557 0.38314 0.38411 0.38953 0.39320 0.39638 0.39859 0.40502 0.40679 0.40858 0.41726 0.42152 0.42876 0.44295 0.44881 0.46205 0.47012 0.47355 0.47572 0.47884 0.48518 0.48575 0.49719 0.50768 0.51281 0.53474 0.53798 0.54292 0.55412 0.56408 0.57520 0.58628 0.59060 0.59456 0.59629 0.59861 0.60805 0.61605 0.61715 0.63328 0.64135 0.64627 0.65033 0.66169 0.66329 0.66983 0.67597 0.70294 0.71882 0.72468 0.74209 0.74987 0.75419 0.75824 0.76023 0.76922 0.77468 0.77759 0.79808 0.81494 0.82007 0.83745 0.84429 0.84778 0.87262 0.87588 0.87938 0.88259 0.89220 0.90510 0.91140 0.91727 0.93183 0.93755 0.94345 0.95189 0.95698 0.96254 0.97107 0.97563 1.00035 1.00271 1.00917 1.01355 1.01939 1.02524 1.03600 1.05675 1.05999 1.07363 1.08396 1.08502 1.09715 1.10965 1.11318 1.12783 1.13196 1.14611 1.16607 1.19153 1.19501 1.21678 1.22168 1.24513 1.29672 1.30762 1.33397 1.35168 1.35914 1.38078 1.41052 1.42848 1.46843 1.47502 1.50019 1.69070 1.71620 1.77544 1.79428 1.85265 2.18464 5.87123 5.89680 5.91227 8.83500 22.19978 22.27193 22.29515 22.38227 22.39534 22.48042 22.50623 22.51088 22.51818 22.54902 22.54908 22.55601 22.59565 22.60272 22.62784 22.65058 22.66861 22.68783 22.72896 22.74870 22.75523 31.44279 31.48273 31.49798 31.52932 41.52931 41.55293 41.56062 52.89809 52.92794 53.05732 217.74218 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 Cl F F F O O O N N N N C C 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 0.003603 -0.172160 -0.150853 -0.151504 -0.296446 -0.282201 -0.285741 -0.515609 -0.502462 -0.085527 -0.370869 0.541515 0.445056 -0.616379 0.494743 -0.330068 0.349603 -0.312204 -0.442399 -0.307178 -0.176950 -0.331518 -0.385934 0.280119 0.264886 0.365162 -0.384803 0.027813 -0.302188 -0.344229 0.192658 -0.614741 0.260789 0.320644 0.301239 0.223660 0.310484 0.296397 0.262148 0.267784 0.259821 0.313496 0.260165 0.247442 0.345851 0.269990 0.227953 0.228940 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 28 29 30 31 32 Cl F F F O O O N N N N C C C C C C C C C C C C C C C C C C C C C 0.003603 -0.172160 -0.150853 -0.151504 -0.296446 -0.282201 -0.285741 -0.214369 -0.206066 -0.085527 -0.025018 0.541515 0.445056 -0.355590 0.494743 -0.009423 0.349603 -0.312204 -0.218739 0.003307 0.085198 -0.063734 -0.126112 0.280119 0.264886 0.365162 -0.071307 0.027813 -0.042023 -0.096787 0.192658 0.112142 0.00000 2.19303567e+00 -3.26154115e-01 1.04652356e+00 5.32936194e+02 -3.30963816e+00 2.50156499e+02 2.78552328e+01 2.41956476e+01 1.71091903e+02 -6.6544 -2.7903 -2.1331 -0.0013 0.0010 0.0011 7.2733 8.8553 24.0475 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 6.7318 8.3672 24.0350 24.7160 39.7112 46.9127 48.7842 65.3519 68.3374 71.5275 99.6855 105.3242 110.5740 121.8085 126.4992 144.9096 158.8754 161.9900 182.5667 206.5411 219.5653 244.7891 264.2119 280.9025 289.5321 312.2691 322.6419 329.5917 338.4360 360.0869 366.2897 392.8687 411.5164 413.0195 429.2047 431.1383 438.1391 454.8459 479.8825 498.2416 517.0447 521.3229 548.0463 563.4569 598.9342 609.3895 614.5370 631.5945 631.9367 656.7071 681.1461 697.6030 697.9448 699.1699 714.0798 715.9693 751.7804 761.6744 774.1023 780.9365 807.0692 814.7223 833.0758 846.4165 849.6684 855.3391 890.4634 890.8267 897.2465 929.5852 945.7809 961.9338 967.1426 981.2084 988.2295 990.9828 998.4153 1004.6281 1005.3714 1021.0620 1028.2045 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