Gaussian 09 GINC-KIMIK2035 CBGUSER 000223757 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 310.2474999999998 0 1 AuxInfo=1/0/N:17,13,25,22,23,24,20,21,18,19,15,16,10,11,14,12,6,9,8,7,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:44NNN2N2N2C3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s3s4;s2;s5s6;s1;s9;s10;s12;s12;s13;s14;s14;s15;s16;s20s21;s18;s19;s23s24;s2;s10;s10;s11;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2553.inp" -scrdir="/scratch/" chk=000223757.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 000223757 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 14 14 14 14 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 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 (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 1 1 1 2 2 2 3 3 4 4 5 6 6 6 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 5 7 12 8 10 26 7 9 8 9 11 7 8 11 13 14 27 28 29 15 16 17 30 31 18 19 20 32 21 33 34 35 36 23 37 24 38 22 39 22 40 41 25 42 25 43 44 1.3872 1.4071 1.4419 1.3712 1.4879 1.0141 1.3718 1.3653 1.38 1.3766 1.3447 1.4415 1.4251 1.4362 1.509 1.5065 1.1179 1.1183 1.0785 1.4048 1.4091 1.5266 1.1121 1.112 1.4023 1.4024 1.397 1.0949 1.3946 1.0921 1.0976 1.0958 1.0983 1.3977 1.0895 1.3976 1.0895 1.3975 1.0899 1.3994 1.0897 1.0878 1.3987 1.0893 1.3987 1.0893 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 8 8 10 7 8 1 7 7 8 1 1 3 2 2 4 3 3 4 2 2 2 14 14 27 5 5 6 1 1 15 9 9 9 17 17 30 10 10 18 12 12 20 12 12 21 13 13 13 34 34 35 14 14 23 14 14 24 15 15 22 16 16 22 20 20 21 18 18 25 19 19 25 23 23 24 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 12 12 10 26 26 9 9 11 8 11 11 3 6 6 4 6 6 4 13 13 14 27 28 27 28 28 6 29 29 15 16 16 17 30 31 30 31 31 18 19 19 20 32 32 21 33 33 34 35 36 35 36 36 23 37 37 24 38 38 22 39 39 22 40 40 21 41 41 25 42 42 25 43 43 24 44 44 109.8313 120.324 129.8446 121.6035 120.479 117.9172 114.6687 118.8265 108.4384 116.6138 105.4769 137.9091 129.825 106.1481 124.0268 118.8646 121.4982 119.6371 126.2239 117.2749 116.5012 109.2313 109.4113 109.4378 111.8358 111.7454 105.0874 110.1053 122.5525 127.3422 120.1004 119.2745 120.6251 110.3384 109.6088 109.7711 110.2332 110.2444 106.5724 120.0896 120.0586 119.8518 119.1043 121.3079 119.5877 119.2345 120.5252 120.2403 111.4012 110.9834 111.35 107.6952 107.5754 107.6517 119.9653 120.1187 119.9159 119.9694 120.0886 119.942 120.7201 119.2751 120.0048 120.5565 119.498 119.9455 119.7596 120.165 120.0754 120.1358 119.8718 119.9923 120.1319 119.8771 119.9909 119.9452 120.0287 120.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 7 12 5 5 12 12 5 5 7 7 10 10 26 26 8 8 8 26 26 26 9 9 7 7 9 9 8 8 1 1 8 8 11 11 7 7 11 11 7 7 8 8 3 3 3 4 4 4 2 2 27 27 28 28 1 1 16 16 1 1 15 15 9 9 9 30 30 30 31 31 31 10 10 19 19 10 10 18 18 12 12 32 32 12 12 33 33 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 18 18 42 42 19 19 43 43 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 5 5 7 7 7 7 12 12 12 12 8 8 8 8 10 10 10 10 10 10 7 7 9 9 8 8 9 9 11 11 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 11 11 3 6 3 6 15 16 15 16 4 6 4 6 14 27 28 14 27 28 1 6 4 13 2 6 3 13 6 29 1 3 1 3 2 4 2 4 5 29 5 29 17 30 31 17 30 31 18 19 18 19 18 19 20 32 20 32 21 33 21 33 34 35 36 34 35 36 34 35 36 23 37 23 37 24 38 24 38 22 39 22 39 22 40 22 40 25 42 25 42 25 43 25 43 21 41 21 41 20 41 20 41 24 44 24 44 23 44 23 44 0.0189 -179.8679 -179.9371 -0.0485 -0.0644 179.8242 -176.5819 3.3827 3.5569 -176.4786 -0.0088 -179.917 179.763 -0.1452 -178.3603 58.9153 -55.7309 1.8623 -120.8621 124.4917 -179.8927 0.2364 -0.6502 179.4334 179.8321 -0.2579 0.6802 -179.4029 0.0194 -179.9518 -179.789 0.1077 0.0575 179.9543 179.8104 -0.0971 0.031 -179.8765 -0.0486 179.9209 179.7468 -0.2838 -87.2465 34.3275 151.059 92.8289 -145.5972 -28.8656 -91.4282 88.4934 29.8355 -150.2428 147.3336 -32.7448 -179.9694 -0.0837 0.0665 179.9522 -179.9806 -0.0466 -0.0162 179.9178 -60.3042 179.6981 59.7896 178.4927 58.495 -61.4135 61.1096 -58.8881 -178.7966 -179.7772 0.0937 0.301 -179.8281 179.791 -0.0925 -0.2872 179.8294 -0.0671 179.9386 -179.9548 0.0509 -0.0345 179.987 -179.9688 0.0527 -0.1445 179.8051 179.9844 -0.066 0.1168 -179.8212 -179.9996 0.0625 0.0175 -179.9876 -179.9883 0.0067 0.0342 -179.9608 -179.9874 0.0176 -0.0265 179.9142 -179.9761 -0.0353 0.0404 -179.9003 179.9783 0.0375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14165 LenP2D= 43560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.75D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00147 0.00170 0.00399 0.00571 0.01047 0.01378 0.01597 0.01627 0.01687 0.01744 0.01773 0.01890 0.01949 0.02011 0.02026 0.02067 0.02075 0.02083 0.02093 0.02103 0.02107 0.02109 0.02111 0.02113 0.02119 0.02121 0.02122 0.02133 0.02138 0.02179 0.02733 0.02919 0.03805 0.04437 0.04613 0.04895 0.05246 0.05619 0.05657 0.06404 0.08635 0.09952 0.12635 0.13704 0.14673 0.15259 0.15469 0.15712 0.15956 0.15990 0.15999 0.16001 0.16003 0.16004 0.16011 0.16020 0.16035 0.16093 0.16141 0.19081 0.19878 0.21776 0.21989 0.22015 0.22036 0.22244 0.22561 0.23582 0.23611 0.24406 0.24506 0.24687 0.24911 0.25712 0.26738 0.26882 0.28637 0.29741 0.30448 0.31862 0.32050 0.32155 0.32300 0.32621 0.32816 0.33103 0.33655 0.33927 0.34174 0.34251 0.34599 0.34677 0.34831 0.34856 0.34898 0.34906 0.34912 0.34933 0.35078 0.35557 0.36195 0.37468 0.38614 0.40390 0.41000 0.41639 0.41710 0.41817 0.42868 0.43844 0.45006 0.45153 0.45331 0.45651 0.45731 0.45973 0.46141 0.46669 0.47336 0.47820 0.49561 0.50677 0.51935 0.52163 0.54304 RFO step: Lambda=-6.80065666D-09. 1 2 0.00133304 0.00000071 0.00000030 0.00000002 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 2.66659 2.63874 2.71237 2.59891 2.78418 1.92847 2.58723 2.58144 2.58430 2.60008 2.55961 2.70391 2.71125 2.70654 2.85891 2.88224 2.08822 2.09402 2.05852 2.67944 2.67857 2.93267 2.08406 2.08877 2.68145 2.67642 2.66697 2.06456 2.66382 2.06358 2.08635 2.08774 2.08758 2.66753 2.07198 2.67248 2.07396 2.67095 2.07071 2.67361 2.07051 2.07001 2.67506 2.07086 2.67060 2.07077 2.07048 1.93340 2.07367 2.27611 2.16402 2.06184 2.05703 1.98338 2.08253 1.84916 2.02528 1.84084 2.41706 2.23883 1.85753 2.18683 2.07374 2.12650 2.08294 2.20540 2.05044 2.02704 1.96565 1.84179 1.91826 1.94282 1.91569 1.87651 1.94384 2.06714 2.27220 2.10263 2.07533 2.10522 1.94697 1.89245 1.89794 1.92328 1.90459 1.89784 2.10437 2.10280 2.07582 2.07859 2.08518 2.11942 2.08365 2.07990 2.11963 1.92660 1.92835 1.93340 1.89349 1.89238 1.88848 2.10347 2.08359 2.09613 2.10588 2.08723 2.09007 2.11023 2.07801 2.09494 2.10610 2.08149 2.09560 2.08259 2.10067 2.09992 2.09806 2.09177 2.09335 2.09558 2.09240 2.09520 2.08755 2.09778 2.09786 0.00067 3.13962 -3.14079 -0.00050 0.00384 -3.13905 3.12839 -0.01289 -0.01644 3.12546 -0.00680 3.13972 3.10825 -0.02841 2.17761 0.05468 -1.96377 -0.93751 -3.06044 1.20430 3.14086 0.00079 0.00081 3.11472 -3.13993 -0.00315 0.00042 -3.11382 -0.00058 3.14138 3.13949 -0.00335 0.00014 3.14048 3.14105 0.00441 -0.00380 -3.14043 0.00028 3.14145 -3.13828 0.00289 -1.83111 0.28990 2.35072 1.28566 -2.87652 -0.81570 -0.87008 2.29262 1.19445 -1.92603 -3.01333 0.14938 -3.14153 0.00135 -0.00025 -3.14056 -3.14144 0.00029 0.00046 -3.14099 -1.02624 -3.12062 1.07004 -3.12927 1.05953 -1.03300 1.07121 -1.02317 -3.11570 -3.11793 0.02112 0.00288 -3.14126 3.11502 -0.02578 -0.00580 3.13658 -0.00012 3.14144 3.14016 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0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00005 0.00002 0.00005 0.00006 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00007 0.00001 -0.00015 -0.00007 0.00024 0.00021 0.00032 0.00029 -0.00009 -0.00019 0.00063 0.00053 0.00142 0.00137 0.00144 0.00070 0.00065 0.00072 0.00011 0.00002 -0.00009 -0.00013 -0.00001 0.00009 0.00003 0.00008 0.00001 0.00007 0.00001 0.00009 0.00000 0.00008 -0.00004 -0.00014 -0.00002 -0.00012 0.00000 -0.00008 -0.00002 -0.00009 0.00047 0.00039 0.00047 0.00043 0.00035 0.00042 0.00038 0.00045 0.00042 0.00050 0.00035 0.00042 -0.00003 -0.00005 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00007 -0.00008 -0.00007 -0.00002 -0.00003 -0.00002 -0.00007 -0.00008 -0.00008 0.00004 0.00006 -0.00003 -0.00002 -0.00005 -0.00004 0.00002 0.00004 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 2.66656 2.63875 2.71237 2.59890 2.78417 1.92848 2.58724 2.58142 2.58433 2.60010 2.55960 2.70388 2.71126 2.70656 2.85891 2.88221 2.08821 2.09402 2.05853 2.67945 2.67857 2.93270 2.08405 2.08875 2.68147 2.67643 2.66697 2.06456 2.66382 2.06358 2.08636 2.08774 2.08759 2.66752 2.07198 2.67248 2.07397 2.67096 2.07071 2.67362 2.07051 2.07002 2.67508 2.07086 2.67060 2.07077 2.07048 1.93339 2.07367 2.27612 2.16405 2.06187 2.05700 1.98338 2.08253 1.84918 2.02530 1.84083 2.41705 2.23880 1.85754 2.18684 2.07375 2.12651 2.08292 2.20540 2.05043 2.02705 1.96566 1.84181 1.91828 1.94285 1.91568 1.87644 1.94384 2.06715 2.27220 2.10265 2.07532 2.10522 1.94692 1.89246 1.89794 1.92323 1.90461 1.89789 2.10443 2.10275 2.07581 2.07858 2.08517 2.11943 2.08365 2.07989 2.11964 1.92660 1.92834 1.93336 1.89350 1.89240 1.88849 2.10347 2.08357 2.09615 2.10589 2.08724 2.09006 2.11024 2.07800 2.09495 2.10609 2.08149 2.09560 2.08258 2.10068 2.09992 2.09806 2.09178 2.09333 2.09558 2.09238 2.09521 2.08754 2.09777 2.09787 0.00066 3.13968 -3.14086 -0.00049 0.00369 -3.13912 3.12863 -0.01268 -0.01612 3.12575 -0.00690 3.13953 3.10888 -0.02788 2.17904 0.05605 -1.96233 -0.93681 -3.05979 1.20502 3.14097 0.00081 0.00072 3.11459 -3.13994 -0.00306 0.00045 -3.11374 -0.00057 3.14145 3.13951 -0.00326 0.00014 3.14055 3.14100 0.00427 -0.00382 -3.14055 0.00028 3.14138 -3.13830 0.00280 -1.83064 0.29029 2.35119 1.28609 -2.87617 -0.81528 -0.86970 2.29307 1.19487 -1.92554 -3.01298 0.14980 -3.14156 0.00130 -0.00025 -3.14058 -3.14141 0.00031 0.00046 -3.14100 -1.02630 -3.12070 1.06996 -3.12929 1.05949 -1.03302 1.07114 -1.02326 -3.11577 -3.11788 0.02118 0.00285 -3.14127 3.11497 -0.02582 -0.00578 3.13661 -0.00013 3.14145 3.14018 -0.00143 -0.00030 3.14141 3.14116 -0.00031 0.00087 3.13868 -3.13818 -0.00037 0.00501 -3.14117 -3.13739 -0.00038 0.00028 -3.14146 -3.14129 0.00016 -0.00007 -3.14151 3.14140 -0.00004 -0.00170 3.14152 -3.13951 0.00371 -0.00122 3.13875 -3.13822 0.00175 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.006143 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.773788e-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 1 1 1 2 2 2 3 3 4 4 5 6 6 6 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 5 7 12 8 10 26 7 9 8 9 11 7 8 11 13 14 27 28 29 15 16 17 30 31 18 19 20 32 21 33 34 35 36 23 37 24 38 22 39 22 40 41 25 42 25 43 44 1.4111 1.3964 1.4353 1.3753 1.4733 1.0205 1.3691 1.366 1.3676 1.3759 1.3545 1.4308 1.4347 1.4322 1.5129 1.5252 1.105 1.1081 1.0893 1.4179 1.4174 1.5519 1.1028 1.1053 1.419 1.4163 1.4113 1.0925 1.4096 1.092 1.104 1.1048 1.1047 1.4116 1.0964 1.4142 1.0975 1.4134 1.0958 1.4148 1.0957 1.0954 1.4156 1.0959 1.4132 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 7 8 8 10 7 8 1 7 7 8 1 1 3 2 2 4 3 3 4 2 2 2 14 14 27 5 5 6 1 1 15 9 9 9 17 17 30 10 10 18 12 12 20 12 12 21 13 13 13 34 34 35 14 14 23 14 14 24 15 15 22 16 16 22 20 20 21 18 18 25 19 19 25 23 23 24 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 7 12 12 10 26 26 9 9 11 8 11 11 3 6 6 4 6 6 4 13 13 14 27 28 27 28 28 6 29 29 15 16 16 17 30 31 30 31 31 18 19 19 20 32 32 21 33 33 34 35 36 35 36 36 23 37 37 24 38 38 22 39 39 22 40 40 21 41 41 25 42 42 25 43 43 24 44 44 110.7759 118.8123 130.4116 123.9895 118.1348 117.859 113.6394 119.3201 105.9493 116.0402 105.4724 138.4873 128.2754 106.4284 125.2962 118.8164 121.8392 119.3438 126.3599 117.4816 116.141 112.6237 105.5271 109.9079 111.3154 109.7607 107.5163 111.374 118.4386 130.1874 120.4719 118.9078 120.6203 111.553 108.4295 108.7438 110.196 109.1248 108.738 120.5718 120.4818 118.9356 119.0942 119.4721 121.4336 119.3842 119.1697 121.4461 110.3861 110.4861 110.7755 108.4891 108.4256 108.2018 120.5197 119.3808 120.0993 120.6582 119.5897 119.7522 120.9073 119.0612 120.0315 120.6704 119.2607 120.069 119.3236 120.3598 120.3166 120.2103 119.8495 119.9399 120.068 119.8854 120.0461 119.6075 120.1938 120.1986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 7 12 5 5 12 12 5 5 7 7 10 10 26 26 8 8 8 26 26 26 9 9 7 7 9 9 8 8 1 1 8 8 11 11 7 7 11 11 7 7 8 8 3 3 3 4 4 4 2 2 27 27 28 28 1 1 16 16 1 1 15 15 9 9 9 30 30 30 31 31 31 10 10 19 19 10 10 18 18 12 12 32 32 12 12 33 33 14 14 37 37 14 14 38 38 15 15 39 39 16 16 40 40 18 18 42 42 19 19 43 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 5 5 7 7 7 7 12 12 12 12 8 8 8 8 10 10 10 10 10 10 7 7 9 9 8 8 9 9 11 11 7 7 7 7 8 8 8 8 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 11 11 3 6 3 6 15 16 15 16 4 6 4 6 14 27 28 14 27 28 1 6 4 13 2 6 3 13 6 29 1 3 1 3 2 4 2 4 5 29 5 29 17 30 31 17 30 31 18 19 18 19 18 19 20 32 20 32 21 33 21 33 34 35 36 34 35 36 34 35 36 23 37 23 37 24 38 24 38 22 39 22 39 22 40 22 40 25 42 25 42 25 43 25 43 21 41 21 41 20 41 20 41 24 44 24 44 23 44 23 0.0384 179.8872 -179.954 -0.0285 0.2199 -179.8546 179.2437 -0.7384 -0.9419 179.0759 -0.3898 179.8929 178.0896 -1.6276 124.7679 3.1329 -112.5156 -53.7154 -175.3504 69.0011 179.9578 0.0454 0.0462 178.4604 -179.9047 -0.1802 0.0239 -178.4089 -0.0331 179.988 179.8797 -0.1919 0.0078 179.9362 179.9686 0.2528 -0.2176 -179.9334 0.0163 179.992 -179.8101 0.1657 -104.9149 16.6101 134.6863 73.6626 -164.8124 -46.7362 -49.852 131.3576 68.4368 -110.3536 -172.651 8.5586 -179.9963 0.0772 -0.0144 -179.941 -179.9914 0.0169 0.0265 -179.9652 -58.7989 -178.7985 61.3086 -179.294 60.7064 -59.1865 61.376 -58.6236 -178.5164 -178.644 1.2103 0.1649 -179.9809 178.4775 -1.4774 -0.3325 179.7127 -0.0071 179.9912 179.918 -0.0837 -0.0172 179.9896 179.9744 -0.0188 0.0475 179.8332 -179.8057 -0.02 0.2879 -179.9759 -179.7574 -0.0211 0.0163 -179.9923 -179.982 0.0094 -0.004 -179.9954 179.9892 -0.0022 -0.0954 179.9968 -179.8809 0.2114 -0.0709 179.8369 -179.8067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2474999999998 AuxInfo=1/0/N:17,13,25,22,23,24,20,21,18,19,15,16,10,11,14,12,6,9,8,7,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:44NNN2N2N2C3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s3s4;s2;s5s6;s1;s9;s10;s12;s12;s13;s14;s14;s15;s16;s20s21;s18;s19;s23s24;s2;s10;s10;s11;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716685 0.000000 2.516780 4.221375 0.000000 4.140285 2.368833 2.445448 0.000000 1.387166 4.475027 3.627553 4.624825 0.000000 2.277347 2.439836 2.484503 2.424875 2.280048 0.000000 1.407136 3.716197 1.371757 2.754672 2.286625 1.441522 0.000000 3.605738 1.371192 2.850823 1.379969 3.695543 1.425056 2.439113 0.000000 3.670140 3.621256 1.365251 1.376609 4.539120 2.748610 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AuxInfo=1/0/N:17,13,25,22,23,24,20,21,18,19,15,16,10,11,14,12,6,9,8,7,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:44NNN2N2N2C3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s3s4;s2;s5s6;s1;s9;s10;s12;s12;s13;s14;s14;s15;s16;s20s21;s18;s19;s23s24;s2;s10;s10;s11;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720202 0.000000 2.488518 4.231430 0.000000 4.112173 2.361078 2.446990 0.000000 1.411097 4.516478 3.642365 4.640422 0.000000 2.264345 2.455949 2.487081 2.419021 2.302174 0.000000 1.396360 3.714422 1.369105 2.734644 2.310599 1.430845 0.000000 3.597037 1.375284 2.856931 1.367552 3.727653 1.434729 2.430678 0.000000 3.640030 3.618697 1.366040 1.375902 4.553709 2.744878 2.289187 2.367724 0.000000 6.079563 1.473325 5.172691 2.858208 5.977521 3.833085 4.944647 2.515471 4.233975 0.000000 2.208222 3.240133 3.608276 3.831592 1.354489 1.432241 2.278604 2.680892 4.130393 4.712995 0.000000 1.435323 6.131781 3.174977 5.268141 2.450220 3.679512 2.570710 4.950386 4.511284 7.457892 3.560802 0.000000 4.940771 4.811320 2.462152 2.452768 5.989423 4.256819 3.683549 3.722811 1.512869 5.072202 5.640166 5.563183 0.000000 7.023237 2.495158 6.260723 4.019762 6.791816 4.804372 5.971167 3.621581 5.352029 1.525214 5.499480 8.410628 6.140788 0.000000 2.476833 6.777522 3.031735 5.432657 3.752036 4.429261 3.063765 5.469410 4.377246 7.963788 4.681415 1.417901 5.080482 8.974239 0.000000 2.456872 7.093724 4.571485 6.537548 2.800630 4.662808 3.803059 6.041774 5.886076 8.495814 4.132433 1.417437 6.978104 9.380007 2.463112 0.000000 5.776854 5.296376 3.437268 3.136507 6.771091 5.012292 4.551510 4.368512 2.534200 5.369024 6.371974 6.388068 1.551902 6.615475 5.894281 7.770449 0.000000 6.894397 3.019327 6.205036 4.229330 6.689389 4.851038 5.912216 3.850473 5.403039 2.557589 5.495830 8.219509 6.201730 1.418965 8.767151 9.162022 6.976444 0.000000 8.314522 3.664862 7.605859 5.306338 7.982764 6.070890 7.294849 4.905736 6.662047 2.554161 6.651617 9.722956 7.373144 1.416302 10.327445 10.647082 7.683483 2.442139 0.000000 3.758015 8.186663 4.374829 6.806015 4.888849 5.820849 4.472261 6.880646 5.685111 9.373028 5.956956 2.438903 6.206348 10.375849 1.411298 2.826139 6.954909 10.129999 11.734237 0.000000 3.745725 8.447396 5.544720 7.708685 4.210227 5.998733 5.003437 7.339424 6.904067 9.824374 5.539788 2.440685 7.822745 10.724871 2.831306 1.409633 8.589265 10.469919 12.013148 2.440922 0.000000 4.262089 8.938373 5.475887 7.834805 5.084316 6.495531 5.283915 7.710480 6.830173 10.225944 6.325825 2.826869 7.500847 11.184375 2.457374 2.454264 8.242311 10.916836 12.519484 1.413408 1.414814 0.000000 8.081631 4.371486 7.497339 5.606685 7.795629 6.130796 7.182828 5.228421 6.726980 3.856594 6.633968 9.375587 7.457074 2.457732 9.949322 10.246774 8.277951 1.411594 2.821165 11.280359 11.540530 12.022699 0.000000 9.327100 4.843914 8.695980 6.461102 8.934975 7.139451 8.361991 6.051741 7.777627 3.857360 7.623767 10.722532 8.458807 2.459387 11.352367 11.598406 8.884069 2.824085 1.414214 12.744726 12.961527 13.499073 2.444956 0.000000 9.227344 5.132611 8.652333 6.590702 8.854903 7.168488 8.316811 6.189218 7.809338 4.369479 7.619154 10.569778 8.499335 2.844479 11.185427 11.419514 9.151287 2.450997 2.449468 12.541225 12.747772 13.274254 1.415582 1.413220 0.000000 4.795211 1.020504 4.819564 3.275595 4.288098 2.632929 4.040751 2.063117 4.426692 2.148793 2.937267 6.230506 5.721384 2.780039 7.061415 7.020763 6.227167 3.242502 3.768045 8.448679 8.414440 9.056995 4.437243 4.839097 5.118534 0.000000 6.097545 2.064814 4.753302 2.309857 6.248549 3.972223 4.822230 2.539817 3.619614 1.105041 5.100445 7.391803 4.204556 2.184651 7.703317 8.553410 4.472224 2.939899 3.228217 9.091878 9.815570 10.065278 4.249070 4.455735 4.869583 2.984479 0.000000 6.643643 2.123776 5.802463 3.537495 6.477097 4.422328 5.552680 3.187073 4.874793 1.108107 5.201691 8.021637 5.654526 2.167257 8.554174 9.021799 5.668577 3.461209 2.629716 9.956008 10.356226 10.786082 4.623297 4.041147 4.858304 2.577442 1.784968 0.000000 3.235691 3.323407 4.651347 4.513492 2.103939 2.291607 3.350215 3.211703 5.034520 4.750189 1.089323 4.509621 6.544819 5.364632 5.710249 4.867131 7.219923 5.410380 6.369352 6.939012 6.269685 7.188163 6.437084 7.266629 7.299252 2.697388 5.351602 5.146531 0.000000 4.942552 5.690177 2.518490 3.347283 6.152916 4.748027 3.873639 4.491225 2.135400 6.081829 6.034862 5.288833 1.102835 7.102339 4.558784 6.696755 2.192343 7.034634 8.377833 5.528234 7.376461 6.885242 8.245643 9.420264 9.365403 6.539217 5.252037 6.703834 7.021835 0.000000 5.659329 4.863647 3.254308 2.640264 6.612310 4.723926 4.356874 3.965512 2.141312 4.882450 6.132285 6.363969 1.105330 5.749810 5.930575 7.768227 2.180402 5.707673 6.950579 7.057807 8.646256 8.346408 6.865389 7.930882 7.897367 5.821788 3.914571 5.556237 6.958460 1.794765 0.000000 2.698487 6.339210 2.256654 4.702879 4.101077 4.175348 2.744561 4.978297 3.515132 7.395317 4.758300 2.174474 4.048102 8.440164 1.092519 3.446933 4.889500 8.261186 9.802166 2.189420 3.923708 3.453795 9.475643 10.849272 10.706571 6.769085 7.009608 8.002641 5.838962 3.474796 4.910670 0.000000 2.660817 6.916381 5.066159 6.733656 2.410424 4.595969 4.053665 6.026849 6.290539 8.368086 3.752002 2.170348 7.524932 9.178968 3.444401 1.091997 8.306340 8.978695 10.381682 3.917969 2.187608 3.451324 10.012922 11.292951 11.127875 6.688878 8.566465 8.855935 4.282793 7.375619 8.269012 4.335816 0.000000 6.073373 4.732996 3.887791 2.872614 6.882946 4.924868 4.778791 4.043620 2.784516 4.600896 6.286531 6.878003 2.195681 5.886882 6.581209 8.229310 1.104050 6.425701 6.843838 7.736892 9.167533 8.960764 7.733424 8.086065 8.481758 5.684380 3.703504 4.770004 7.012235 3.107085 2.531760 5.637606 8.642940 0.000000 6.758773 6.277496 4.359748 4.111157 7.813098 6.078033 5.560937 5.400211 3.490611 6.204618 7.448203 7.262804 2.197506 7.366923 6.619469 8.652628 1.104783 7.698940 8.377440 7.560307 9.376983 8.901867 8.935332 9.527823 9.781998 7.237628 5.227122 6.491201 8.305499 2.544251 2.515828 5.572005 9.255558 1.792509 0.000000 5.454784 5.612807 3.333226 3.563388 6.488048 4.990664 4.385037 4.597291 2.810485 5.883353 6.236321 5.936813 2.201131 7.237439 5.410713 7.266725 1.104702 7.653366 8.310620 6.400257 8.017539 7.649100 9.004421 9.571743 9.884691 6.454012 5.116289 6.091689 7.119763 2.538915 3.103404 4.472907 7.835369 1.791727 1.789795 0.000000 6.042663 2.800480 5.327416 3.593310 5.952672 4.144729 5.066990 3.264643 4.618093 2.756067 4.865374 7.311284 5.467376 2.177671 7.808010 8.283333 6.418412 1.096443 3.434899 9.148321 9.553085 9.949974 2.178798 3.920526 3.444727 3.131459 2.928700 3.818514 4.944380 6.206665 5.008215 7.303143 8.167994 6.017258 7.162964 7.072299 0.000000 8.657520 3.942058 7.927021 5.587688 8.318397 6.395206 7.627898 5.207919 6.956684 2.755692 6.975152 10.072766 7.631682 2.178410 10.676895 10.997829 7.727426 3.437730 1.097495 12.088047 12.369000 12.877880 3.918653 2.178290 3.441914 4.046109 3.432246 2.367786 6.673710 8.684100 7.289079 10.143607 10.725334 6.793727 8.414377 8.292352 4.342474 0.000000 4.639692 8.815510 4.764980 7.206418 5.864805 6.544701 5.138250 7.468163 5.970847 9.906093 6.846671 3.429097 6.228869 10.930552 2.166758 3.921898 6.923439 10.679547 12.300574 1.095770 3.436487 2.179146 11.834714 13.319790 13.110194 9.174169 9.515449 10.497207 7.866756 5.408962 7.067113 2.513452 5.013687 7.811643 7.382818 6.371903 9.682120 12.651222 0.000000 4.621833 9.243005 6.585316 8.675197 4.837361 6.824585 5.946603 8.208982 7.935541 10.656256 6.191578 3.431229 8.897956 11.514658 3.926962 2.167346 9.652249 11.248043 12.770840 3.436417 1.095666 2.180728 12.273142 13.687114 13.460129 9.117840 10.719358 11.165254 6.792820 8.468928 9.713810 5.019332 2.514984 10.201969 10.454197 9.061841 10.354690 13.125725 4.346146 0.000000 5.357483 10.028956 6.480242 8.871921 6.151259 7.588883 6.361893 8.791381 7.819013 11.306338 7.409858 3.922273 8.388416 12.265688 3.448970 3.446171 9.096217 11.978093 13.606477 2.182359 2.183165 1.095403 13.068695 14.580162 14.334926 10.152311 11.121584 11.865161 8.252795 7.696182 9.233448 4.360512 4.358874 9.867707 9.685178 8.474465 10.997605 13.967182 2.515465 2.516726 0.000000 8.250574 5.058152 7.733758 6.079503 7.992276 6.490439 7.430171 5.732854 7.059176 4.731813 6.941009 9.463489 7.767009 3.448321 10.011718 10.294689 8.743109 2.175624 3.917011 11.287314 11.536189 12.000996 1.095851 3.438670 2.180186 5.108447 5.028576 5.591665 6.785275 8.447777 7.135522 9.569039 10.078575 8.311551 9.371166 9.485423 2.506892 5.014501 11.827947 12.247954 13.016368 0.000000 10.322700 5.770184 9.709967 7.434436 9.884139 8.116427 9.367407 7.024572 8.769385 4.731240 8.556093 11.731061 9.416026 3.449260 12.381820 12.585364 9.742969 3.919878 2.178329 13.779834 13.960431 14.523450 3.439718 1.095804 2.179162 5.717097 5.336369 4.720191 8.135457 10.404094 8.885125 11.880809 12.246399 8.887692 10.356964 10.425364 5.016318 2.504850 14.361526 14.668687 15.608819 4.346592 0.000000 10.161188 6.197412 9.639116 7.632778 9.754617 8.161009 9.294603 7.233491 8.817971 5.465108 8.548297 11.481001 9.479085 3.940129 12.107510 12.290293 10.171644 3.443998 3.443396 13.442577 13.605143 14.149180 2.182747 2.180670 1.095650 6.134223 5.943524 5.933280 8.187017 10.314000 8.830179 11.647077 11.974137 9.519403 10.768327 10.930773 4.350196 4.347648 14.013103 14.289635 15.198524 2.513548 2.512996 0.000000 0.4563350 0.0938974 0.0830934 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= 267 267 267 268 269 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 14295 LenP2D= 44022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.12D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 267 268 268 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1045.50917159318 -1045.57585890474 -0.066687311566 -1045.80607095101 -0.230212046271 -1045.78961335416 0.016457596857 -1045.88166202814 -0.092048673979 -1045.88940032298 -0.007738294840 -1045.89064552560 -0.001245202629 -1045.89077825503 -0.000132729421 -1045.89080574833 -0.000027493300 -1045.89073748338 0.000068264946 -1045.89073721085 0.000000272527 -1045.89073796473 -0.000000753879 -1045.89073807242 -0.000000107688 -1045.89073810881 -0.000000036390 -1045.89073811135 -0.000000002542 -1045.89073811169 -0.000000000334 -1045.89073811168 0.000000000007 -1045.89073811166 0.000000000019 -1045.89073811 18 1.041208908797e+03 -6.307515217083e+03 2.282370728276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40521019e+00 2.67497019e-01 7.13913108e-02 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 7 7 7 7 7 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 1 1 1 0.004505887 -0.015744959 -0.001590605 0.002516205 -0.016117872 -0.001516987 -0.005886837 0.003940518 0.001260288 0.004307721 0.005745198 0.001593886 -0.007516836 0.024478458 0.002412817 -0.013084932 0.000962723 -0.000122032 0.009369479 -0.003424499 0.000618856 -0.001795256 -0.005149148 0.000244126 0.002412864 0.006897661 -0.006909944 -0.008220184 -0.008649135 -0.001097542 0.000479157 -0.019769425 -0.002390708 0.014768718 0.003751079 0.000198805 -0.000025056 -0.001661185 -0.014123570 -0.008642588 -0.009107491 -0.001533908 0.006130520 -0.013050305 -0.000444072 0.009161924 0.008196984 0.000495305 -0.001491116 -0.005187836 0.008327633 -0.001503000 -0.000058800 -0.005935296 -0.001880281 -0.001296699 0.005830902 -0.004591240 -0.006830019 -0.000360564 -0.005254472 0.007015988 0.000344142 -0.011629174 0.000077195 -0.000031968 0.004923863 0.004674620 -0.009440369 0.004258378 0.002389803 0.010451509 0.009204570 0.005690137 0.000793081 -0.000107488 0.004712426 0.000399434 -0.000281654 0.004837797 0.005119469 -0.000624437 0.006415705 -0.003964684 0.000015294 0.009543151 0.001057825 0.002012225 0.003004297 0.004146660 -0.001717393 0.004056401 0.003977879 0.002696296 0.003390414 -0.000197080 0.002695221 -0.001426920 -0.000015278 0.004467161 0.001181374 0.001733236 -0.000650927 -0.006234279 -0.000728081 -0.003665700 0.002189915 0.001214704 -0.002287964 -0.001672049 -0.003827406 -0.002409485 -0.002436630 0.003260077 -0.001664854 -0.003438574 -0.000127673 -0.001744434 0.003575076 0.000157396 -0.005374236 -0.000036512 -0.000010138 0.002163474 0.001572360 -0.003512482 0.001981796 0.000740189 0.003891362 0.003978791 0.002252864 0.000350997 0.024478458 0.005908810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.89846534222 -1045.89849715538 -0.000031813156 -1045.89849708414 0.000000071242 -1045.89849725062 -0.000000166484 -1045.89849728054 -0.000000029920 -1045.89849728285 -0.000000002310 -1045.89849728303 -0.000000000179 -1045.89849728308 -0.000000000046 -1045.89849728301 0.000000000069 -1045.89849728 9 1.040732130033e+03 -6.321318100775e+03 2.289545821594e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.085986 -14.041322 -14.036547 -14.000009 -13.996172 -10.001231 -9.980546 -9.973207 -9.952040 -9.944266 -9.942447 -9.926535 -9.924449 -9.914598 -9.914103 -9.913890 -9.913343 -9.911754 -9.904333 -9.903502 -9.901725 -9.901216 -9.898346 -9.894572 -9.882202 -0.975704 -0.915325 -0.875547 -0.811891 -0.797782 -0.783684 -0.754250 -0.741578 -0.704529 -0.688779 -0.681757 -0.673318 -0.671003 -0.640122 -0.608210 -0.594587 -0.576438 -0.561703 -0.554406 -0.541718 -0.534390 -0.518627 -0.506582 -0.482315 -0.475726 -0.461989 -0.452407 -0.437878 -0.427843 -0.422062 -0.416666 -0.406463 -0.401805 -0.394889 -0.387876 -0.384673 -0.381634 -0.379895 -0.378625 -0.369813 -0.367173 -0.361172 -0.339218 -0.327813 -0.321966 -0.318692 -0.312890 -0.311188 -0.306405 -0.301077 -0.300858 -0.297110 -0.265245 -0.257016 -0.247036 -0.240786 -0.234147 -0.230982 -0.222977 -0.208223 -0.204527 -0.193882 -0.075833 -0.052175 -0.047981 -0.044031 -0.035215 -0.022462 0.006407 0.042530 0.083060 0.087243 0.088961 0.090151 0.094583 0.105570 0.112204 0.113425 0.115371 0.118135 0.124569 0.126843 0.135355 0.138341 0.139963 0.144704 0.148338 0.149237 0.157816 0.162817 0.165959 0.168794 0.171004 0.175808 0.181117 0.186849 0.189079 0.198821 0.207327 0.208051 0.216545 0.223480 0.225414 0.232582 0.240182 0.245746 0.248256 0.251459 0.260477 0.264321 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|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 1.15925 0.83090 0.83054 0.76231 0.99964 0.94342 1.11126 0.17324 0.11293 0.36699 1.15910 0.83116 0.81736 0.73872 0.96513 0.99150 1.16321 0.11745 0.17331 0.43047 1.15971 0.83030 0.88187 0.75487 1.08179 0.93431 0.92768 0.22310 -0.02150 0.29786 1.15964 0.83041 0.87507 0.73694 1.05847 0.99053 0.91263 0.19879 0.08450 0.26653 1.16007 0.83000 0.91218 0.81903 0.97757 0.95408 0.88595 0.05736 0.15162 0.25607 1.17417 0.81395 0.74152 0.46044 0.90287 0.90037 0.87070 -0.01083 -0.05275 0.22585 1.17428 0.81398 0.76553 0.27940 0.87260 0.87419 0.84310 0.08945 -0.02667 0.17597 1.17438 0.81397 0.77535 0.23924 0.87869 0.89254 0.78448 -0.00278 0.05292 0.14581 1.17451 0.81403 0.78292 0.34749 0.83649 0.92308 0.75587 0.22127 -0.08201 0.19843 1.17425 0.81418 0.72666 0.71383 0.81001 0.90560 0.94514 0.07070 0.15458 0.21691 1.17431 0.81408 0.75796 0.55418 0.86594 0.92331 0.82724 0.12526 0.16210 0.22769 1.17437 0.81407 0.76613 0.31114 0.79166 0.95470 0.83250 -0.06488 -0.14173 0.16427 1.17425 0.81419 0.72622 0.65741 0.94781 0.84626 0.88698 0.17270 0.09553 0.13141 1.17441 0.81403 0.75671 0.38810 0.90033 0.78501 0.89526 -0.15313 0.16405 -0.21012 1.17435 0.81406 0.75215 0.55688 0.92647 0.92443 0.77739 0.04542 0.17634 0.20993 1.17435 0.81406 0.75111 0.55343 0.91360 0.91979 0.79160 0.06571 0.19197 0.22894 1.17427 0.81439 0.72754 0.68122 0.93031 0.89331 0.87461 0.24138 0.19135 0.15727 1.17439 0.81404 0.75163 0.55684 0.93326 0.78359 0.89616 0.17620 0.20485 0.08010 1.17439 0.81407 0.75134 0.55682 0.90793 0.78647 0.91730 0.07873 0.23969 0.22046 1.17441 0.81412 0.75462 0.53638 0.90812 0.91946 0.77681 0.01348 0.09663 0.23421 1.17442 0.81414 0.75507 0.52801 0.91079 0.91912 0.77433 0.03041 0.08934 0.20929 1.17441 0.81417 0.75504 0.53140 0.92809 0.89672 0.78024 0.15220 -0.00653 0.22227 1.17442 0.81413 0.75579 0.52484 0.90476 0.77778 0.92018 -0.03152 0.22190 0.16530 1.17442 0.81415 0.75610 0.52106 0.92598 0.77635 0.90016 0.13631 0.20088 0.01180 1.17443 0.81417 0.75593 0.53163 0.91935 0.78193 0.89993 0.09063 0.22582 0.04702 0.49586 0.19412 0.50140 0.21937 0.51366 0.26109 0.51325 0.22622 0.51195 0.26265 0.51051 0.27291 0.50612 0.17694 0.51068 0.20309 0.50954 0.25884 0.51143 0.26781 0.51046 0.26437 0.51478 0.23631 0.51596 0.25169 0.51588 0.25900 0.51596 0.25723 0.51588 0.25669 0.51579 0.25540 0.51592 0.25606 0.51562 0.25319 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 N N N N N 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 H H H -0.290465 -0.387421 -0.069988 -0.113517 -0.003920 -0.026293 0.138181 0.245406 0.027923 -0.531852 -0.432067 0.397764 -0.452753 0.485336 -0.357412 -0.404548 -0.685636 -0.371066 -0.447205 -0.228241 -0.204907 -0.248019 -0.227569 -0.217225 -0.240849 0.310016 0.279222 0.225251 0.260533 0.225394 0.216576 0.316942 0.286231 0.231616 0.220755 0.225178 0.248911 0.232346 0.225115 0.226809 0.227435 0.228809 0.228020 0.231187 0.00000 1.25103269e+00 1.61646070e-01 3.19533482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1798 0.4109 0.8122 3.3075 -128.1963 -143.2043 -142.9161 5.9650 6.7536 1.1822 9.9093 -5.0987 -4.8105 5.9650 6.7536 1.1822 28.7011 3.3823 -15.4782 -20.4519 44.1385 -18.0207 44.9473 6.7540 -6.3294 -17.6226 -12307.4755 -2594.6291 -730.1528 371.1245 45.4932 258.1218 80.2739 -255.4674 27.4000 -2756.5605 -2396.9113 -574.0920 -50.3390 -74.3929 156.2394 0 -1045.8984973 4.285E-9 5.528E-6 7.367303,-3.7907898,-3.5765132,4.4348195,5.0211223,0.8789286 C01 [X(C20H19N5)] 1.2510327 0.1616461 0.3195335 @ -0.000007684 0.000004732 0.000006304 -0.000000390 -0.000010378 -0.000002014 0.000010017 -0.000014863 -0.000004763 0.000005339 -0.000004073 0.000004518 0.000006738 -0.000010278 -0.000004526 -0.000013389 -0.000008651 -0.000003454 0.000014197 0.000015498 0.000002580 0.000016415 0.000014537 -0.000005987 -0.000022027 0.000001226 -0.000000318 0.000003809 0.000007880 -0.000000871 -0.000005452 0.000010601 0.000001549 0.000002663 0.000000836 -0.000002505 -0.000000662 0.000001817 -0.000008303 -0.000015487 -0.000006258 -0.000002778 -0.000001098 -0.000004852 0.000000500 0.000004971 0.000001912 -0.000001745 0.000000031 -0.000009108 0.000007610 0.000007933 -0.000000150 -0.000008215 0.000002061 -0.000000189 0.000001521 -0.000000483 0.000000978 -0.000000669 -0.000000747 0.000003023 -0.000000502 -0.000003069 0.000001825 -0.000001065 -0.000009500 -0.000000318 -0.000001659 0.000000241 -0.000000839 0.000002680 0.000009859 -0.000003933 0.000003200 0.000001066 0.000001882 0.000007444 0.000003073 0.000004593 0.000002026 -0.000003193 -0.000000886 -0.000001073 0.000002777 0.000000294 0.000002814 -0.000001937 -0.000002840 0.000004507 -0.000002530 0.000002677 0.000002991 -0.000000327 0.000002861 -0.000000076 0.000001660 0.000001190 -0.000000686 -0.000000962 0.000002246 0.000000081 -0.000001239 -0.000001043 -0.000000212 -0.000004724 0.000004177 0.000001336 -0.000002192 -0.000001862 0.000001517 0.000002014 -0.000003289 0.000002821 -0.000000332 -0.000000574 -0.000000317 0.000000072 0.000003210 -0.000000804 -0.000001389 0.000001882 -0.000001123 0.000001469 -0.000001235 -0.000002623 0.000001629 -0.000002412 0.000002056 0.000000781 -0.000001846 -0.000001763 310.2474999999998 AuxInfo=1/0/N:17,13,25,22,23,24,20,21,18,19,15,16,10,11,14,12,6,9,8,7,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:44NNN2N2N2C3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s3s4;s2;s5s6;s1;s9;s10;s12;s12;s13;s14;s14;s15;s16;s20s21;s18;s19;s23s24;s2;s10;s10;s11;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000223757 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H19N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 310.2474999999998 0 1 AuxInfo=1/0/N:17,13,25,22,23,24,20,21,18,19,15,16,10,11,14,12,6,9,8,7,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:44NNN2N2N2C3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s3s4;s2;s5s6;s1;s9;s10;s12;s12;s13;s14;s14;s15;s16;s20s21;s18;s19;s23s24;s2;s10;s10;s11;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26220.inp" -scrdir="/scratch/" chk=000223757-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 000223757 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 14 14 14 14 14 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 1 1 1 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 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 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 (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| 0.000192 0.000037 0.086634 0.026072 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.488589e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1945.1416203056 288 676 288 87 87 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 44 44 44 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 0 310.2474999999998 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3.187073 4.874793 1.108107 5.201692 8.021637 5.654525 2.167257 8.554174 9.021798 5.668576 3.461209 2.629717 9.956007 10.356226 10.786081 4.623298 4.041147 4.858305 2.577442 1.784967 0.000000 3.235691 3.323407 4.651347 4.513493 2.103939 2.291607 3.350215 3.211704 5.034520 4.750189 1.089323 4.509621 6.544819 5.364633 5.710250 4.867131 7.219923 5.410380 6.369353 6.939012 6.269685 7.188163 6.437085 7.266629 7.299252 2.697388 5.351603 5.146531 0.000000 4.942552 5.690178 2.518490 3.347283 6.152917 4.748027 3.873639 4.491225 2.135401 6.081830 6.034862 5.288833 1.102836 7.102340 4.558783 6.696755 2.192343 7.034634 8.377834 5.528234 7.376461 6.885241 8.245643 9.420264 9.365404 6.539218 5.252038 6.703834 7.021836 0.000000 5.659328 4.863647 3.254308 2.640263 6.612309 4.723926 4.356874 3.965511 2.141311 4.882451 6.132285 6.363968 1.105329 5.749811 5.930574 7.768226 2.180402 5.707673 6.950580 7.057806 8.646256 8.346408 6.865389 7.930881 7.897368 5.821787 3.914571 5.556236 6.958460 1.794765 0.000000 2.698486 6.339210 2.256654 4.702879 4.101077 4.175348 2.744560 4.978296 3.515131 7.395316 4.758300 2.174474 4.048102 8.440164 1.092519 3.446933 4.889500 8.261186 9.802166 2.189421 3.923709 3.453795 9.475643 10.849271 10.706571 6.769084 7.009608 8.002641 5.838962 3.474796 4.910668 0.000000 2.660817 6.916381 5.066159 6.733657 2.410424 4.595968 4.053665 6.026849 6.290538 8.368086 3.752001 2.170348 7.524932 9.178968 3.444402 1.091998 8.306340 8.978694 10.381682 3.917970 2.187609 3.451324 10.012922 11.292951 11.127875 6.688878 8.566464 8.855935 4.282793 7.375619 8.269011 4.335817 0.000000 6.073373 4.732996 3.887791 2.872613 6.882945 4.924868 4.778791 4.043619 2.784516 4.600896 6.286531 6.878002 2.195680 5.886882 6.581209 8.229310 1.104050 6.425701 6.843839 7.736892 9.167534 8.960764 7.733425 8.086064 8.481759 5.684380 3.703504 4.770004 7.012235 3.107085 2.531760 5.637605 8.642940 0.000000 6.758773 6.277497 4.359749 4.111157 7.813098 6.078033 5.560937 5.400212 3.490612 6.204618 7.448203 7.262804 2.197506 7.366923 6.619469 8.652628 1.104783 7.698940 8.377441 7.560308 9.376983 8.901867 8.935333 9.527823 9.781999 7.237628 5.227123 6.491201 8.305499 2.544251 2.515828 5.572005 9.255558 1.792509 0.000000 5.454785 5.612807 3.333226 3.563388 6.488048 4.990665 4.385037 4.597291 2.810486 5.883353 6.236322 5.936814 2.201130 7.237439 5.410714 7.266725 1.104701 7.653365 8.310620 6.400257 8.017540 7.649101 9.004422 9.571743 9.884691 6.454012 5.116290 6.091688 7.119763 2.538915 3.103403 4.472907 7.835369 1.791726 1.789794 0.000000 6.042663 2.800481 5.327416 3.593310 5.952672 4.144729 5.066991 3.264643 4.618093 2.756067 4.865375 7.311284 5.467376 2.177671 7.808010 8.283333 6.418413 1.096443 3.434899 9.148322 9.553085 9.949974 2.178798 3.920525 3.444727 3.131460 2.928700 3.818514 4.944381 6.206665 5.008215 7.303143 8.167994 6.017258 7.162964 7.072299 0.000000 8.657520 3.942058 7.927020 5.587687 8.318396 6.395207 7.627898 5.207918 6.956684 2.755691 6.975152 10.072766 7.631682 2.178410 10.676896 10.997829 7.727426 3.437730 1.097495 12.088047 12.369000 12.877879 3.918653 2.178290 3.441915 4.046109 3.432246 2.367787 6.673710 8.684100 7.289079 10.143607 10.725334 6.793727 8.414377 8.292351 4.342474 0.000000 4.639691 8.815511 4.764980 7.206418 5.864804 6.544701 5.138249 7.468163 5.970847 9.906093 6.846670 3.429097 6.228870 10.930552 2.166757 3.921898 6.923439 10.679546 12.300574 1.095770 3.436487 2.179146 11.834714 13.319790 13.110194 9.174169 9.515449 10.497206 7.866756 5.408962 7.067112 2.513452 5.013688 7.811643 7.382817 6.371903 9.682120 12.651221 0.000000 4.621832 9.243005 6.585316 8.675197 4.837361 6.824585 5.946602 8.208982 7.935541 10.656256 6.191577 3.431229 8.897956 11.514659 3.926962 2.167346 9.652249 11.248042 12.770840 3.436417 1.095665 2.180728 12.273142 13.687113 13.460128 9.117840 10.719358 11.165254 6.792819 8.468928 9.713809 5.019333 2.514984 10.201968 10.454197 9.061841 10.354690 13.125725 4.346146 0.000000 5.357482 10.028956 6.480242 8.871921 6.151259 7.588882 6.361892 8.791381 7.819013 11.306338 7.409858 3.922273 8.388417 12.265688 3.448970 3.446171 9.096217 11.978092 13.606477 2.182359 2.183165 1.095403 13.068695 14.580161 14.334926 10.152310 11.121584 11.865161 8.252795 7.696182 9.233448 4.360513 4.358874 9.867707 9.685178 8.474465 10.997604 13.967181 2.515465 2.516726 0.000000 8.250573 5.058151 7.733758 6.079503 7.992276 6.490439 7.430171 5.732853 7.059176 4.731813 6.941009 9.463489 7.767009 3.448321 10.011718 10.294688 8.743110 2.175624 3.917011 11.287313 11.536189 12.000995 1.095851 3.438669 2.180186 5.108447 5.028576 5.591665 6.785275 8.447777 7.135522 9.569038 10.078574 8.311551 9.371167 9.485423 2.506892 5.014501 11.827947 12.247953 13.016367 0.000000 10.322701 5.770184 9.709967 7.434437 9.884140 8.116428 9.367408 7.024573 8.769385 4.731241 8.556094 11.731062 9.416027 3.449260 12.381821 12.585365 9.742970 3.919879 2.178330 13.779834 13.960432 14.523450 3.439719 1.095805 2.179162 5.717098 5.336369 4.720192 8.135457 10.404095 8.885125 11.880809 12.246400 8.887692 10.356965 10.425365 5.016319 2.504850 14.361526 14.668687 15.608819 4.346592 0.000000 10.161189 6.197412 9.639116 7.632778 9.754617 8.161009 9.294603 7.233491 8.817971 5.465108 8.548298 11.481001 9.479085 3.940129 12.107510 12.290293 10.171644 3.443998 3.443396 13.442577 13.605143 14.149179 2.182747 2.180670 1.095650 6.134224 5.943524 5.933280 8.187017 10.314001 8.830179 11.647077 11.974136 9.519403 10.768328 10.930774 4.350196 4.347648 14.013103 14.289635 15.198524 2.513548 2.512997 0.000000 C20H19N5 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 0 310.2474999999998 AuxInfo=1/0/N:17,13,25,22,23,24,20,21,18,19,15,16,10,11,14,12,6,9,8,7,2,5,4,3,1/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,23.2,24.2/rA:44NNN2N2N2C3C3C3C3CC3C3CC3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s3s6;s2s4s6;s3s4;s2;s5s6;s1;s9;s10;s12;s12;s13;s14;s14;s15;s16;s20s21;s18;s19;s23s24;s2;s10;s10;s11;s13;s13;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4563350 0.0938974 0.0830934 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= 17766 NPrTT= 91533 LenC2= 14295 LenP2D= 44022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 8.12D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 266 267 267 267 268 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1045.53194999273 -1045.59623546256 -0.064285469829 -1045.81849116160 -0.222255699037 -1045.79508507056 0.023406091037 -1045.88985023728 -0.094765166722 -1045.89737588327 -0.007525645994 -1045.89830132199 -0.000925438718 -1045.89841292511 -0.000111603116 -1045.89843558919 -0.000022664077 -1045.89848322927 -0.000047640083 -1045.89848287665 0.000000352622 -1045.89848364888 -0.000000772232 -1045.89848373870 -0.000000089818 -1045.89848377286 -0.000000034165 -1045.89848377479 -0.000000001931 -1045.89848377500 -0.000000000207 -1045.89848377507 -0.000000000073 -1045.89848377511 -0.000000000031 -1045.89848378 18 1.040732146150e+03 -6.321318154217e+03 2.289545903986e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048320. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 8.79D+02 1.88D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 2.46D+02 2.84D+00. 132 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 9.48D-01 9.67D-02. 132 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 4.22D-04 1.31D-03. 96 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.04D-07 2.96D-05. 17 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.26D-11 3.40D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.13D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 644 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 268.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.451 2.444 234.766 -26.344 10.138 161.635 690.704 4.190 464.847 -74.323 40.823 307.042 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4820.500S Sun Dec 3 06:39:58 2017 -14.08598 -14.04131 -14.03654 -14.00001 -13.99617 -10.00122 -9.98054 -9.97321 -9.95205 -9.94426 -9.94244 -9.92653 -9.92445 -9.91460 -9.91410 -9.91389 -9.91334 -9.91176 -9.90434 -9.90350 -9.90173 -9.90122 -9.89835 -9.89457 -9.88220 -0.97570 -0.91532 -0.87554 -0.81189 -0.79778 -0.78368 -0.75425 -0.74158 -0.70453 -0.68878 -0.68176 -0.67332 -0.67100 -0.64012 -0.60821 -0.59459 -0.57644 -0.56170 -0.55441 -0.54172 -0.53439 -0.51863 -0.50658 -0.48231 -0.47572 -0.46199 -0.45241 -0.43788 -0.42784 -0.42206 -0.41666 -0.40646 -0.40180 -0.39489 -0.38787 -0.38467 -0.38163 -0.37990 -0.37863 -0.36981 -0.36717 -0.36117 -0.33922 -0.32782 -0.32197 -0.31869 -0.31289 -0.31119 -0.30641 -0.30108 -0.30086 -0.29711 -0.26525 -0.25701 -0.24704 -0.24078 -0.23415 -0.23098 -0.22298 -0.20822 -0.20453 -0.19388 -0.07583 -0.05218 -0.04798 -0.04403 -0.03521 -0.02246 0.00641 0.04253 0.08306 0.08725 0.08897 0.09016 0.09459 0.10557 0.11221 0.11343 0.11537 0.11814 0.12457 0.12684 0.13536 0.13835 0.13997 0.14471 0.14835 0.14925 0.15781 0.16282 0.16596 0.16881 0.17101 0.17581 0.18113 0.18686 0.18909 0.19883 0.20733 0.20805 0.21656 0.22349 0.22543 0.23260 0.24020 0.24580 0.24829 0.25148 0.26048 0.26433 0.27020 0.27708 0.27892 0.27996 0.28414 0.28687 0.29213 0.29886 0.30255 0.30416 0.30944 0.31779 0.32208 0.32867 0.32996 0.33798 0.33858 0.33995 0.34339 0.35130 0.35922 0.36121 0.36533 0.36621 0.38036 0.38063 0.38415 0.38529 0.39185 0.39283 0.39799 0.40053 0.40192 0.40417 0.40981 0.41650 0.42110 0.42530 0.42912 0.43159 0.43699 0.44296 0.44526 0.45188 0.46256 0.47232 0.47614 0.48056 0.48393 0.48820 0.49661 0.50930 0.54307 0.54477 0.55778 0.56784 0.57668 0.58367 0.59393 0.60034 0.60254 0.61454 0.61954 0.62806 0.63172 0.63936 0.64406 0.65601 0.66002 0.67334 0.69191 0.70419 0.71908 0.73010 0.73348 0.74018 0.75408 0.77358 0.80820 0.81340 0.83869 0.87469 0.88626 0.89481 0.89953 0.90554 0.91421 0.92664 0.93390 0.95006 0.95881 0.97249 0.97593 0.98695 0.99351 0.99998 1.01433 1.01997 1.03628 1.04928 1.07743 1.08364 1.09241 1.09742 1.10911 1.11410 1.14017 1.14630 1.14873 1.15046 1.17650 1.18753 1.19622 1.21318 1.23860 1.26581 1.28653 1.31854 1.33301 1.35408 1.40515 1.43593 1.45551 1.47417 1.48889 1.51691 1.53785 1.57004 22.29295 22.30862 22.37048 22.46925 22.52291 22.54850 22.56030 22.56418 22.58474 22.60128 22.61077 22.61215 22.63819 22.65067 22.66220 22.67701 22.68799 22.73512 22.76825 22.77827 31.46919 31.49715 31.51077 31.55116 31.57965 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 N N N N N 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 H H H -0.290461 -0.387472 -0.070100 -0.113640 -0.003938 -0.026409 0.138422 0.245621 0.027942 -0.531828 -0.431991 0.397654 -0.452744 0.485200 -0.357470 -0.404499 -0.685674 -0.371002 -0.447155 -0.228220 -0.204905 -0.248028 -0.227574 -0.217237 -0.240808 0.310015 0.279250 0.225235 0.260509 0.225402 0.216581 0.316959 0.286225 0.231643 0.220757 0.225183 0.248882 0.232319 0.225098 0.226815 0.227434 0.228809 0.228028 0.231171 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 N N N N N C C C C C C C C C C C C C C C C C C C C -0.290461 -0.077457 -0.070100 -0.113640 -0.003938 -0.026409 0.138422 0.245621 0.027942 -0.027342 -0.171481 0.397654 -0.010761 0.485200 -0.040511 -0.118274 -0.008091 -0.122120 -0.214837 -0.003122 0.021910 -0.020594 0.001234 0.010792 -0.009636 0.00000 1.25155378e+00 -2.18296614e-01 -2.81083725e-01 4.09451445e+02 2.44415733e+00 2.34766462e+02 -2.63441579e+01 1.01375685e+01 1.61634786e+02 -11.8514 -3.0115 -0.0010 -0.0002 0.0005 1.4924 12.8145 21.0019 25.2182 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3516 20.1685 24.9187 26.9297 41.6304 52.3539 99.8059 100.4024 129.1687 148.6328 182.3776 201.5849 207.4290 217.9132 258.5535 269.9704 275.9939 295.1555 339.9977 377.8340 402.6903 405.1933 410.8324 426.7013 475.7486 500.8872 516.0848 541.4029 557.1455 593.5538 614.5412 616.0539 624.1132 631.3380 671.0256 674.3609 702.6963 706.1280 709.6685 713.8821 752.6171 772.5485 789.1293 790.5319 803.2199 813.5529 832.1024 856.9817 860.2630 907.1252 918.8187 940.5131 945.4948 979.5281 979.7780 987.2191 990.2607 991.9320 997.9870 1003.2838 1004.6900 1019.7627 1026.2192 1033.3243 1047.9185 1064.1814 1081.9237 1085.9696 1097.8158 1129.9765 1171.1123 1172.9137 1179.5546 1187.5418 1191.7591 1212.2341 1222.0890 1236.9089 1252.8369 1281.3363 1311.5258 1312.8220 1324.4486 1343.7418 1346.7285 1370.3047 1381.4196 1385.5908 1390.7728 1395.7544 1412.6878 1420.0160 1442.4161 1451.5808 1457.7547 1473.1898 1473.3819 1486.1924 1487.3494 1488.7555 1497.9655 1533.4741 1592.2742 1596.3322 1598.4498 1614.1619 1615.3245 2980.7988 2985.4299 3011.9791 3047.8749 3074.6488 3085.1967 3100.7248 3115.9563 3125.0599 3128.5856 3136.7554 3140.5041 3147.7399 3159.3947 3164.7291 3171.3262 3188.2563 3207.7003 3565.1607 4.4425 3.8854 3.4243 4.0123 3.6611 6.2077 4.7997 4.0612 5.5877 3.1486 3.7978 2.8605 6.1484 1.6475 3.9143 3.3422 3.2000 5.7091 4.4668 4.0082 3.2683 2.9790 2.9758 3.6052 4.4061 4.1941 3.2903 1.3880 4.1928 5.5034 5.7347 6.3882 4.6205 6.5893 5.2417 9.8953 2.0849 1.9235 4.8880 5.7991 1.7381 1.6643 2.2157 3.5958 2.0293 3.5062 1.7572 1.2463 1.2477 2.4001 1.8246 1.4115 3.7854 1.8922 1.4859 6.1853 6.0737 1.3468 1.4014 4.5496 1.3042 3.2154 2.2225 2.1915 3.1163 1.9059 1.9353 1.5930 1.7661 3.8345 1.0594 1.0562 1.6942 1.1115 1.2800 2.1615 1.5202 1.5219 1.9129 3.3003 1.6217 1.4692 1.3908 3.5318 1.3726 2.2255 3.3968 5.5816 3.0177 5.4047 4.2593 2.1241 2.1463 2.3472 1.1382 1.0661 1.2148 1.8871 1.1735 2.3438 2.9823 7.4804 5.8981 6.9052 5.6405 5.9743 5.9634 1.0635 1.0344 1.0610 1.0974 1.0997 1.1006 1.1022 1.0875 1.0861 1.0853 1.0912 1.0907 1.0961 1.0961 1.1015 1.0977 1.0952 1.0972 1.0773 0.0003 0.0009 0.0013 0.0017 0.0037 0.0100 0.0282 0.0241 0.0549 0.0410 0.0744 0.0685 0.1559 0.0461 0.1542 0.1435 0.1436 0.2930 0.3042 0.3371 0.3123 0.2882 0.2959 0.3867 0.5876 0.6200 0.5163 0.2397 0.7668 1.1424 1.2760 1.4285 1.0604 1.5474 1.3906 2.6513 0.6065 0.5651 1.4504 1.7413 0.5801 0.5852 0.8129 1.3240 0.7714 1.3673 0.7168 0.5393 0.5440 1.1636 0.9076 0.7356 1.9938 1.0697 0.8404 3.5517 3.5092 0.7808 0.8224 2.6982 0.7756 1.9701 1.3790 1.3787 2.0162 1.2717 1.3347 1.1069 1.2541 2.8847 0.8561 0.8561 1.3888 0.9235 1.0711 1.8715 1.3377 1.3718 1.7690 3.1925 1.6435 1.4919 1.4375 3.7573 1.4668 2.4621 3.8192 6.3136 3.4390 6.2036 5.0082 2.5236 2.6310 2.9140 1.4251 1.3632 1.5538 2.4558 1.5295 3.0607 3.9428 10.3641 8.8105 10.3675 8.4912 9.1713 9.1677 5.5673 5.4317 5.6713 6.0064 6.1251 6.1723 6.2437 6.2211 6.2491 6.2586 6.3256 6.3378 6.3988 6.4464 6.5000 6.5045 6.5589 6.6514 8.0673 0.0212 0.0047 0.0994 0.5405 0.0570 0.4705 1.4924 0.8447 0.1807 0.2581 0.9046 0.9878 1.6390 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