Gaussian 09 GINC-KIMIK2079 CBGUSER 000193575 EM64L-G09RevD.01 22-Oct-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 272.21939999999984 2 1 AuxInfo=1/0/N:7,8,9,10,11,12,17,19,18,20,13,15,14,16,21,22,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.4,22.4/rA:48N4N4N2N2C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s1;s2;s2;s2;s5;s6;s5;s6;s13;s14;s15;s16;s3s17s19;s4s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1913.inp" -scrdir="/scratch/" chk=000193575.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000193575 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 2 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 5 7 8 9 6 10 11 12 4 21 22 13 15 14 16 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 41 18 42 19 43 20 44 21 45 22 46 21 47 22 48 1.5072 1.5157 1.5172 1.5178 1.5072 1.5171 1.5158 1.5178 1.2497 1.4461 1.4462 1.4076 1.4004 1.4075 1.4005 1.1069 1.1092 1.1078 1.1066 1.1073 1.1078 1.1081 1.1079 1.1064 1.1078 1.1073 1.1067 1.1069 1.1078 1.1092 1.1079 1.1081 1.1064 1.3925 1.0942 1.3925 1.0942 1.3982 1.0937 1.3981 1.0938 1.4102 1.0975 1.4102 1.0975 1.4043 1.0969 1.4043 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 5 5 7 7 8 6 6 6 10 10 11 4 3 1 1 13 2 2 14 1 1 1 23 23 24 1 1 1 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 2 2 2 38 38 39 5 5 17 6 6 18 5 5 19 6 6 20 13 13 21 14 14 22 15 15 21 16 16 22 3 3 17 4 4 18 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 9 8 9 9 10 11 12 11 12 12 21 22 13 15 15 14 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 41 18 42 42 19 43 43 20 44 44 21 45 45 22 46 46 21 47 47 22 48 48 17 19 19 18 20 20 112.505 108.4019 110.0104 108.6466 107.5749 109.6702 108.3729 112.4805 110.0569 108.6771 109.6592 107.5625 118.0785 118.0421 118.3079 121.253 120.4213 118.3408 121.2146 120.4224 112.2031 111.3763 111.7155 106.3602 108.1204 106.7541 111.9417 111.8411 111.3837 107.1216 106.8969 107.3693 111.2976 111.689 112.3211 107.323 107.3038 106.6106 111.3929 111.8482 111.9274 107.3688 106.8813 107.1355 112.209 111.7058 111.3806 108.1062 106.3556 106.7729 111.6811 111.3003 112.3166 107.3181 106.5979 107.3318 119.9833 121.3933 118.6227 119.9819 121.398 118.6199 119.7171 122.2915 117.9903 119.7187 122.2786 118.0027 119.6729 120.2981 120.0291 119.6759 120.2954 120.0285 119.9792 119.7711 120.2495 119.9749 119.7736 120.2515 115.3364 124.3057 120.2175 115.3189 124.3069 120.218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 10 10 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 21 4 4 3 3 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 5 5 41 41 6 6 42 42 5 5 43 43 6 6 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 21 21 22 22 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 13 15 13 15 13 15 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 16 14 16 14 16 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 22 17 19 18 20 17 41 17 41 19 43 19 43 18 42 18 42 20 44 20 44 21 45 21 45 22 46 22 46 21 47 21 47 22 48 22 48 3 19 3 19 4 20 4 20 3 17 3 17 4 18 4 18 167.2666 -14.2664 -72.5628 105.9043 47.3509 -134.182 62.9911 -177.9001 -58.619 -57.038 62.0707 -178.6482 -175.6926 -56.5838 62.6973 60.1752 -179.6 -59.4454 -177.277 -57.0521 63.1024 -59.951 60.2739 -179.5716 55.7835 175.7161 -64.5578 -67.0807 52.852 172.5781 174.9246 -65.1428 54.5833 73.0861 -105.2043 -166.7399 14.9697 -46.8241 134.8855 59.5199 179.685 -60.0773 -62.9989 57.1662 177.4039 179.6786 -60.1563 60.0814 -63.0975 58.4914 177.7927 56.9005 178.4894 -62.2093 175.5517 -62.8594 56.4419 -175.7103 -55.7875 64.5885 65.1625 -174.9147 -54.5387 -52.8556 67.0672 -172.5569 178.7824 147.867 -36.4475 148.1552 -36.3954 179.6179 -0.6773 1.1376 -179.1575 -179.2337 0.3756 -0.7988 178.8105 -178.9963 0.8397 -0.6919 179.1441 179.3395 -0.7466 1.0845 -179.0016 -0.6799 179.2816 179.6071 -0.4314 -0.0784 179.767 -179.919 -0.0735 0.0122 179.858 -179.6137 0.2321 -0.7061 179.2925 179.3763 -0.6251 175.7737 -0.1023 -4.188 179.936 176.1029 0.4525 -3.743 -179.3934 -175.0481 0.4389 5.1069 -179.4061 -175.2982 -0.0589 4.7033 179.9425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 288 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= 17020 NPrTT= 85618 LenC2= 12680 LenP2D= 39484. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.55D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00213 0.00230 0.00230 0.00255 0.00262 0.00434 0.00674 0.00747 0.01082 0.01429 0.01711 0.01845 0.01869 0.01989 0.02014 0.02044 0.02049 0.02063 0.02072 0.02075 0.02083 0.02096 0.02108 0.02124 0.02156 0.02214 0.02308 0.04904 0.05046 0.05157 0.05173 0.05230 0.05642 0.05647 0.05682 0.05697 0.05772 0.05776 0.05842 0.05852 0.05855 0.05871 0.05885 0.05920 0.05980 0.06933 0.13706 0.14008 0.14665 0.14840 0.15569 0.15836 0.15937 0.15962 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16016 0.16051 0.16067 0.16096 0.16269 0.16374 0.16447 0.21999 0.22158 0.22651 0.22984 0.24013 0.24038 0.24578 0.24978 0.25007 0.25119 0.25642 0.28334 0.29275 0.30564 0.30586 0.30652 0.30803 0.31104 0.31645 0.32687 0.32737 0.32753 0.32797 0.32810 0.32820 0.32826 0.32835 0.32849 0.32879 0.32884 0.32893 0.32944 0.32967 0.32971 0.33039 0.33092 0.33304 0.33959 0.34005 0.34017 0.34032 0.34239 0.34334 0.34388 0.34395 0.36408 0.38750 0.39091 0.41023 0.41525 0.41541 0.42839 0.44577 0.44717 0.44857 0.45134 0.45543 0.46535 0.48419 0.49245 0.76254 RFO step: Lambda=-1.22569675D-07. 1 2 3 0.00144852 0.00000102 0.00000000 0.00000064 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.89250 2.89356 2.90911 2.90962 2.89248 2.90923 2.89362 2.90966 2.46561 2.71642 2.71640 2.67278 2.67210 2.67275 2.67220 2.07765 2.07914 2.07788 2.07543 2.08028 2.07849 2.07844 2.08036 2.07531 2.07849 2.08011 2.07534 2.07764 2.07772 2.07920 2.08047 2.07859 2.07534 2.65937 2.06800 2.65933 2.06792 2.66016 2.06344 2.66018 2.06343 2.68026 2.06702 2.68024 2.06701 2.68399 2.06669 2.68396 2.06669 1.96918 1.91213 1.91337 1.87823 1.87703 1.91292 1.91360 1.96886 1.91187 1.87746 1.91323 1.87785 1.99382 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-0.00076 -0.00067 -0.00079 -0.00070 -0.00082 0.00055 0.00050 0.00053 0.00065 0.00059 0.00063 0.00067 0.00061 0.00065 0.00037 0.00042 0.00039 0.00038 0.00043 0.00040 0.00035 0.00040 0.00037 -0.00009 -0.00005 -0.00011 -0.00019 -0.00016 -0.00022 -0.00018 -0.00014 -0.00020 -0.00043 -0.00082 -0.00049 -0.00088 -0.00047 -0.00086 -0.00065 -0.00071 -0.00071 -0.00067 -0.00072 -0.00073 -0.00072 -0.00078 -0.00078 0.00018 0.00019 0.00013 0.00029 0.00029 0.00024 0.00030 0.00031 0.00025 0.00034 0.00037 0.00027 0.00023 0.00025 0.00016 0.00032 0.00034 0.00025 -0.00035 -0.00151 -0.00210 -0.00156 -0.00193 0.00005 -0.00021 0.00017 -0.00009 0.00005 0.00024 -0.00007 0.00012 -0.00005 -0.00018 0.00034 0.00021 0.00014 0.00032 -0.00026 -0.00008 -0.00023 -0.00024 0.00001 0.00001 -0.00020 -0.00020 -0.00007 -0.00008 0.00004 0.00010 -0.00014 -0.00008 0.00004 0.00009 -0.00014 -0.00009 -0.00035 0.00020 -0.00034 0.00021 -0.00036 -0.00001 -0.00036 -0.00001 0.00050 -0.00011 0.00044 -0.00017 0.00048 0.00009 0.00044 0.00005 -0.00020 -0.00003 0.00002 -0.00013 -0.00020 0.00000 -0.00008 -0.00012 0.00004 -0.00004 -0.00004 -0.00001 0.00006 0.00000 0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00004 0.00002 0.00003 0.00001 -0.00005 0.00000 -0.00006 0.00000 0.00009 -0.00001 0.00009 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00011 -0.00007 0.00002 -0.00010 0.00003 0.00000 -0.00004 0.00008 0.00003 -0.00009 0.00001 0.00001 0.00007 0.00014 0.00006 -0.00005 -0.00001 0.00005 0.00000 -0.00005 0.00007 -0.00002 0.00008 -0.00003 -0.00005 -0.00005 0.00006 0.00003 0.00005 -0.00004 -0.00003 -0.00007 0.00010 0.00008 0.00002 -0.00006 -0.00013 -0.00001 0.00003 0.00004 0.00007 -0.00010 -0.00003 -0.00001 0.00007 0.00002 0.00001 -0.00005 -0.00004 -0.00001 0.00008 0.00008 0.00005 -0.00004 -0.00004 -0.00012 -0.00005 0.00004 0.00001 -0.00001 0.00005 -0.00003 0.00007 -0.00009 0.00002 0.00007 -0.00003 -0.00004 0.00004 -0.00003 0.00000 0.00004 -0.00003 -0.00001 -0.00003 0.00005 -0.00002 0.00000 0.00003 -0.00003 -0.00007 0.00008 -0.00001 -0.00006 0.00011 -0.00005 0.00094 0.00084 0.00084 0.00073 0.00081 0.00071 0.00051 0.00050 0.00048 0.00060 0.00059 0.00056 0.00063 0.00062 0.00059 0.00099 0.00100 0.00096 0.00103 0.00103 0.00099 0.00101 0.00102 0.00098 0.00018 0.00022 0.00026 0.00001 0.00005 0.00009 0.00011 0.00015 0.00019 0.00161 0.00153 0.00152 0.00144 0.00160 0.00152 -0.00130 -0.00138 -0.00132 -0.00132 -0.00139 -0.00134 -0.00128 -0.00136 -0.00130 -0.00007 -0.00007 -0.00007 -0.00014 -0.00014 -0.00013 -0.00017 -0.00017 -0.00017 -0.00005 -0.00001 -0.00007 -0.00003 0.00001 -0.00005 0.00007 0.00011 0.00004 0.00019 0.00023 -0.00009 0.00000 -0.00012 0.00003 -0.00013 0.00014 -0.00002 -0.00009 0.00000 -0.00020 -0.00011 0.00008 0.00003 0.00016 0.00011 -0.00014 -0.00005 -0.00022 -0.00013 -0.00005 -0.00006 0.00010 0.00009 0.00001 0.00003 0.00005 0.00007 0.00019 0.00015 0.00010 0.00006 0.00012 0.00002 0.00003 -0.00007 -0.00025 0.00004 -0.00025 0.00005 -0.00023 -0.00011 -0.00024 -0.00013 0.00022 -0.00011 0.00026 -0.00007 0.00018 0.00005 0.00027 0.00015 2.89231 2.89352 2.90913 2.90949 2.89228 2.90923 2.89354 2.90954 2.46564 2.71638 2.71636 2.67278 2.67216 2.67275 2.67227 2.07764 2.07915 2.07787 2.07543 2.08027 2.07850 2.07845 2.08035 2.07530 2.07851 2.08010 2.07532 2.07765 2.07770 2.07921 2.08049 2.07859 2.07535 2.65941 2.06802 2.65937 2.06793 2.66011 2.06344 2.66012 2.06343 2.68035 2.06700 2.68033 2.06701 2.68397 2.06671 2.68395 2.06671 1.96929 1.91206 1.91339 1.87813 1.87706 1.91292 1.91356 1.96894 1.91191 1.87737 1.91324 1.87786 1.99389 1.99406 2.05999 2.11312 2.11008 2.05972 2.11349 2.10997 1.91513 1.88295 1.91510 1.90784 1.93343 1.90864 1.91266 1.89568 1.89624 1.91626 1.91560 1.92715 1.89618 1.89512 1.91356 1.92737 1.91613 1.91522 1.89644 1.89505 1.91397 1.92728 1.91533 1.91552 1.91431 1.91496 1.88336 1.93394 1.90862 1.90789 1.89569 1.89587 1.91321 1.92713 1.91602 1.91566 2.08294 2.13165 2.06860 2.08305 2.13161 2.06852 2.08638 2.13118 2.06562 2.08636 2.13161 2.06521 2.10075 2.10762 2.07482 2.10072 2.10761 2.07485 2.09634 2.10562 2.08122 2.09640 2.10559 2.08119 2.00859 2.18471 2.08988 2.00846 2.18487 2.08985 3.12829 -0.01454 -1.06298 2.07738 1.03680 -2.10603 1.06435 3.14138 -1.06382 -1.04700 1.03003 3.10802 -3.10655 -1.02952 1.04847 1.04754 3.14092 -1.04537 -3.08875 -0.99538 1.10152 -1.05252 1.04086 3.13775 1.03041 3.12721 -1.06366 -1.11661 0.98019 3.07250 3.12966 -1.05672 1.03559 1.04063 -2.10198 3.13239 -0.01022 -1.05956 2.08102 1.04245 3.13925 -1.05104 -1.10443 0.99237 3.08526 -3.14136 -1.04456 1.04833 -1.05720 1.07098 -3.13496 1.05529 -3.09972 -1.02247 3.11523 -1.03977 1.03747 -3.12850 -1.03184 1.06126 1.05430 -3.13222 -1.03912 -0.98232 1.11435 -3.07574 3.13612 3.12103 -0.02407 3.12256 -0.02215 3.14147 -0.00165 0.00111 3.14118 -3.13996 0.00268 0.00036 -3.14019 -3.14052 0.00017 0.00209 -3.14042 -3.14115 0.00096 -0.00060 3.14151 -0.00211 3.13985 3.14095 -0.00028 -0.00210 3.13966 3.14036 -0.00106 -0.00083 -3.14140 3.13976 -0.00081 -0.00087 -3.14143 3.14023 -0.00033 3.13994 0.00165 -0.00201 -3.14030 3.13933 0.00066 -0.00243 -3.14110 -3.13809 -0.00016 0.00249 3.14042 -3.13751 0.00084 0.00307 3.14142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000017 0.005938 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.868378e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 2 2 3 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 5 7 8 9 6 10 11 12 4 21 22 13 15 14 16 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 41 18 42 19 43 20 44 21 45 22 46 21 47 22 48 1.5306 1.5312 1.5394 1.5397 1.5306 1.5395 1.5312 1.5397 1.3047 1.4375 1.4375 1.4144 1.414 1.4144 1.4141 1.0994 1.1002 1.0996 1.0983 1.1008 1.0999 1.0999 1.1009 1.0982 1.0999 1.1007 1.0982 1.0994 1.0995 1.1003 1.1009 1.0999 1.0982 1.4073 1.0943 1.4073 1.0943 1.4077 1.0919 1.4077 1.0919 1.4183 1.0938 1.4183 1.0938 1.4203 1.0936 1.4203 1.0936 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 5 5 7 7 8 6 6 6 10 10 11 4 3 1 1 13 2 2 14 1 1 1 23 23 24 1 1 1 26 26 27 1 1 1 29 29 30 2 2 2 32 32 33 2 2 2 35 35 36 2 2 2 38 38 39 5 5 17 6 6 18 5 5 19 6 6 20 13 13 21 14 14 22 15 15 21 16 16 22 3 3 17 4 4 18 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 8 9 8 9 9 10 11 12 11 12 12 21 22 13 15 15 14 16 16 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 17 41 41 18 42 42 19 43 43 20 44 44 21 45 45 22 46 46 21 47 47 22 48 48 17 19 19 18 20 20 112.8258 109.5568 109.6281 107.6148 107.5459 109.602 109.6413 112.8073 109.5423 107.5704 109.62 107.5932 114.2375 114.243 118.0249 121.0759 120.8991 118.0104 121.0941 120.8954 109.7247 107.8865 109.7226 109.313 110.7806 109.3598 109.5835 108.6125 108.6434 109.7959 109.7574 110.4216 108.6374 108.5778 109.6381 110.4335 109.7933 109.7347 108.6561 108.5762 109.6579 110.4307 109.7425 109.7521 109.6776 109.7184 107.9084 110.8095 109.3584 109.3148 108.6103 108.6208 109.616 110.4188 109.7824 109.7661 119.3465 122.132 118.5214 119.351 122.1295 118.5195 119.5367 122.113 118.3502 119.5355 122.1344 118.3301 120.3618 120.7597 118.8786 120.3604 120.7588 118.8808 120.1135 120.6398 119.2466 120.1152 120.6396 119.2452 115.0875 125.17 119.7422 115.0798 125.1776 119.7424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 7 7 8 8 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 10 10 11 11 12 12 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 21 4 4 3 3 1 1 15 15 1 1 13 13 2 2 16 16 2 2 14 14 5 5 41 41 6 6 42 42 5 5 43 43 6 6 44 44 13 13 45 45 14 14 46 46 15 15 47 47 16 16 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 4 21 21 22 22 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 13 15 13 15 13 15 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 16 14 16 14 16 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 22 17 19 18 20 17 41 17 41 19 43 19 43 18 42 18 42 20 44 20 44 21 45 21 45 22 46 22 46 21 47 21 47 22 48 22 48 3 19 3 19 4 20 4 20 3 17 3 17 4 18 4 179.1836 -0.8812 -60.9524 118.9829 59.3576 -120.7072 60.9533 179.9592 -60.9798 -60.023 58.9829 178.044 -178.0282 -59.0223 60.0388 59.9629 179.9044 -59.9503 -177.0315 -57.09 63.0553 -60.3629 59.5786 179.7239 59.0277 179.1635 -60.9582 -63.9779 56.1579 176.0362 179.31 -60.5542 59.3242 59.5314 -120.5218 179.3855 -0.6678 -60.7998 119.1469 59.8027 179.9451 -60.1445 -63.2038 56.9387 176.849 -179.9134 -59.7709 60.1395 -60.569 61.3669 -179.6157 60.4712 -177.5929 -58.5755 178.4991 -59.565 59.4523 -179.2471 -59.1197 60.8099 60.4087 -179.464 -59.5343 -56.2865 63.8408 -176.2296 179.6759 178.809 -1.3739 178.9095 -1.2619 179.9912 -0.0871 0.0558 179.9775 -179.9008 0.1533 0.0326 -179.9133 -179.9428 0.0078 0.1103 -179.939 -179.9669 0.0576 -0.0217 180.0027 -0.1179 179.9034 179.9575 -0.0211 -0.1211 179.8878 179.9265 -0.0646 -0.0588 -179.9979 179.8891 -0.05 -0.0563 -179.9917 179.9202 -0.0152 179.92 0.0921 -0.101 -179.9288 179.8831 0.0444 -0.1256 -179.9642 -179.812 -0.0027 0.128 179.9372 -179.776 0.0452 0.1603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21939999999984 AuxInfo=1/0/N:7,8,9,10,11,12,17,19,18,20,13,15,14,16,21,22,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.4,22.4/rA:48N4N4N2N2C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s1;s2;s2;s2;s5;s6;s5;s6;s13;s14;s15;s16;s3s17s19;s4s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.201235 0.000000 5.740490 6.501770 0.000000 6.502385 5.740559 1.249686 0.000000 1.507187 10.696037 4.234966 5.010521 0.000000 10.695580 1.507194 5.007589 4.235631 9.190920 0.000000 1.515734 12.813752 6.517788 7.121930 2.513546 11.315614 0.000000 1.517155 12.741699 6.381052 7.058727 2.452971 11.241821 2.463679 0.000000 1.517843 12.863331 6.376433 7.320387 2.478125 11.375556 2.447584 2.481104 0.000000 12.789220 1.517147 7.238270 6.335373 11.301796 2.452522 13.243992 13.379816 13.534998 0.000000 12.800489 1.515759 7.076795 6.527404 11.297351 2.513213 13.463423 13.431690 13.308236 2.464164 0.000000 12.830144 1.517821 7.189487 6.411164 11.336560 2.478817 13.528609 13.212456 13.537781 2.480912 2.447392 0.000000 2.503024 10.165027 3.703508 4.690711 1.407621 8.680256 3.804124 3.095279 2.903971 10.937332 10.669674 10.733212 0.000000 10.166017 2.503384 4.690422 3.703642 8.685225 1.407533 10.758946 10.577165 10.997238 3.100217 3.803114 2.901437 8.262641 0.000000 2.534354 9.983381 3.780370 4.287520 1.400427 8.484290 2.839509 3.436411 3.664312 10.434794 10.676430 10.694712 2.436988 7.924549 0.000000 9.982559 2.533942 4.286187 3.780556 8.480826 1.400495 10.624251 10.661786 10.524020 3.429695 2.839994 3.668735 7.922064 2.436985 7.844848 0.000000 3.789295 8.805118 2.413602 3.489774 2.424760 7.330886 4.929120 4.353202 4.232102 9.627200 9.293895 9.371681 1.392472 6.966847 2.812720 6.570110 0.000000 8.806451 3.789518 3.490399 2.413404 7.337198 2.424717 9.398900 9.200358 9.685402 4.352505 4.928799 4.234004 6.968449 1.392531 6.572081 2.812626 5.718381 0.000000 3.812085 8.587102 2.520413 2.913557 2.420204 7.089680 4.231583 4.602410 4.790287 9.044268 9.295340 9.319359 2.806335 6.552708 1.398182 6.470017 2.440123 5.217464 0.000000 8.586420 3.811807 2.912803 2.520550 7.086056 2.420236 9.238308 9.289777 9.136157 4.598049 4.231239 4.793595 6.551267 2.806433 6.469259 1.398128 5.216916 2.440132 5.106473 0.000000 4.300872 7.912589 1.446128 2.313921 2.794104 6.410144 5.100049 4.976794 5.018581 8.580426 8.516483 8.574934 2.423220 5.980369 2.426765 5.711098 1.410233 4.684035 1.404297 4.325348 0.000000 7.912926 4.300839 2.313562 1.446217 6.411788 2.794093 8.544927 8.469221 8.655621 4.973638 5.099752 5.021731 5.980100 2.423267 5.712125 2.426710 4.683139 1.410186 4.326051 1.404348 3.650641 0.000000 2.188732 12.604439 6.504322 6.927899 2.828003 11.115498 1.106854 2.713961 3.438675 12.954961 13.363432 13.280459 4.201722 10.449561 2.738902 10.541137 5.174658 9.080143 4.077300 9.180127 5.123459 8.359860 0.000000 2.180212 13.918066 7.591759 8.218809 3.480618 12.418631 1.109184 2.743525 2.677863 14.352980 14.558704 14.621512 4.655634 11.855718 3.942406 11.719355 5.880746 10.490969 5.336926 10.330531 6.164067 9.644173 1.773990 0.000000 2.183373 12.597988 6.412763 7.029863 2.787128 11.118526 1.107769 3.448921 2.733109 12.973711 13.178849 13.422243 4.049862 10.665269 2.860985 10.345808 5.033014 9.345894 4.140270 8.973931 5.068428 8.403600 1.793034 1.779279 0.000000 2.186536 12.530521 6.222028 6.978763 2.725725 11.047725 3.448854 1.106583 2.754697 13.279645 13.178938 12.920466 2.829146 10.406511 3.888567 10.470031 4.037541 9.058296 4.839453 9.122544 4.902494 8.329301 3.758487 3.754103 4.331126 0.000000 2.185864 13.846937 7.475012 8.155366 3.438774 12.346326 2.709160 1.107342 2.756117 14.472791 14.533336 14.316687 4.102695 11.675461 4.387513 11.758130 5.410776 10.295849 5.631173 10.381964 6.061742 9.570637 3.025090 2.519937 3.748541 1.781074 0.000000 2.180505 12.433753 6.270915 6.769425 2.711896 10.943289 2.752023 1.107804 3.459780 13.004914 13.233529 12.854214 3.480942 10.164595 3.304999 10.484434 4.527619 8.777191 4.391981 9.138694 4.908533 8.186815 2.536236 3.153112 3.767261 1.778864 1.784897 0.000000 2.180274 12.586179 6.198277 7.180201 2.713229 11.118213 2.765296 3.457614 1.108123 13.223958 12.946820 13.365369 3.113982 10.854386 3.681274 10.173439 4.251446 9.586298 4.688293 8.799653 4.922025 8.458964 3.800053 3.111355 2.587536 3.755581 3.799276 4.327512 0.000000 2.185013 13.959977 7.470516 8.387685 3.455665 12.469678 2.653161 2.794287 1.107914 14.611662 14.411372 14.632831 3.973971 12.070876 4.555962 11.622850 5.324410 10.747277 5.776615 10.233441 6.096505 9.739038 3.679107 2.401623 3.014810 3.182968 2.610958 3.809819 1.785085 0.000000 2.191682 12.738340 6.294855 7.325046 2.797998 11.267582 3.436265 2.718453 1.106366 13.521433 13.133243 13.338682 2.675934 10.919727 4.149744 10.409246 3.974844 9.636585 5.089292 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3.673747 1.799154 0.000000 2.159207 12.571405 6.294432 6.995978 2.727169 11.068842 2.716777 1.099888 3.465506 13.400694 13.159396 12.989186 3.355148 10.576317 3.501782 10.344088 4.458868 9.238270 4.570653 8.971765 4.975551 8.337386 2.477716 3.045817 3.729240 1.797954 1.807358 0.000000 2.159346 12.563667 6.282282 7.011828 2.721021 11.063862 2.723653 3.465351 1.099864 13.002127 13.116216 13.406588 3.321919 10.605323 3.520347 10.308859 4.430057 9.276053 4.582844 8.936964 4.967338 8.342621 3.734305 3.056739 2.485329 3.748350 3.734650 4.292124 0.000000 2.159319 13.958087 7.511059 8.315118 3.458046 12.442899 2.656248 2.738116 1.100878 14.509699 14.476656 14.715453 4.044231 12.000309 4.504508 11.637991 5.394470 10.649615 5.748625 10.240826 6.126284 9.678870 3.666319 2.371483 2.987073 3.095792 2.489694 3.735939 1.807505 0.000000 2.171012 12.681766 6.262208 7.237808 2.751589 11.191955 3.439921 2.743032 1.098205 13.294904 13.071038 13.505386 2.717383 10.909746 4.045517 10.267275 3.997603 9.621652 4.996219 8.888612 4.982153 8.510861 4.295541 3.657525 3.728794 2.519482 3.071198 3.747420 1.798276 1.798458 0.000000 12.572188 2.159428 7.018705 6.292099 11.071964 2.727806 13.125353 13.413697 13.011889 1.099889 2.717485 3.465879 10.611823 3.335173 10.318112 3.523100 9.281980 4.443204 8.946102 4.588073 8.350097 4.976849 13.019298 14.205344 12.721649 13.241354 14.468165 13.254737 12.539527 14.099180 12.849431 0.000000 13.957140 2.159026 8.315018 7.509901 12.441943 3.457958 14.474145 14.713654 14.511578 1.100748 2.663014 2.731824 12.000744 4.041377 11.635740 4.506886 10.650343 5.391953 10.238553 5.750127 9.678275 6.125603 14.269079 15.567424 14.118505 14.551404 15.785205 14.457035 14.091222 15.597436 14.362732 1.807388 0.000000 12.668061 2.171102 7.225098 6.250506 11.178327 2.745255 13.057161 13.491650 13.281967 1.098225 3.440655 2.750398 10.896233 2.711442 10.253855 4.036830 9.608384 3.988941 8.875367 4.985490 8.497698 4.971303 12.817851 14.153680 12.658497 13.435394 14.542145 13.206712 12.827108 14.347030 13.240524 1.797752 1.798560 0.000000 12.587764 2.164997 6.860832 6.489855 11.071437 2.801953 13.383299 13.210147 13.013512 2.706831 1.099437 3.444645 10.339203 4.133559 10.564817 2.789473 8.940273 5.119053 9.200091 4.115536 8.284671 5.119750 13.292347 14.439350 13.151010 12.852648 14.292245 13.061693 12.705396 14.113872 12.665454 2.481514 3.002672 3.728225 0.000000 12.600864 2.165552 6.865068 6.502386 11.083706 2.808933 13.409921 13.043401 13.193176 3.444296 1.099483 2.700347 10.338802 4.144796 10.587809 2.792317 8.936410 5.131954 9.222761 4.121412 8.293068 5.130343 13.200674 14.464538 13.306231 12.669480 14.141933 12.772818 13.017693 14.280119 12.838848 3.731531 3.669264 4.295953 1.810114 0.000000 13.925466 2.142752 8.145973 7.625578 12.396846 3.479529 14.651729 14.488422 14.472623 2.663998 1.100265 2.672133 11.728516 4.655726 11.799739 3.952208 10.325485 5.895379 10.406260 5.359899 9.581010 6.195344 14.458248 15.725292 14.445814 14.167616 15.583119 14.236942 14.194925 15.569141 14.166897 3.041951 2.374854 3.659624 1.794799 1.794352 0.000000 13.956216 2.159801 8.303569 7.510864 12.440004 3.457431 14.492235 14.489611 14.715280 2.737816 2.658822 1.100935 11.982052 4.051895 11.649173 4.495600 10.627783 5.400035 10.251728 5.740679 9.671703 6.124648 14.136422 15.583477 14.302180 14.309879 15.579840 14.080155 14.460983 15.786372 14.554318 3.736876 2.490559 3.092692 3.670495 2.983964 2.378970 0.000000 12.561791 2.159205 6.988673 6.283679 11.059763 2.719916 13.148580 12.978943 13.393282 3.465569 2.723177 1.099941 10.569831 3.341152 10.333183 3.498780 9.232552 4.444832 8.960999 4.564903 8.329266 4.965238 12.755148 14.224755 13.058676 12.774034 14.071480 12.527339 13.237517 14.449687 13.210612 4.292290 3.734881 3.749268 3.731757 2.480747 3.061661 1.807454 0.000000 12.675635 2.170759 7.220531 6.258599 11.184736 2.748407 13.084794 13.253134 13.516059 2.744833 3.440460 1.098220 10.885176 2.727330 10.276526 4.032061 9.592973 4.002889 8.897833 4.983211 8.498745 4.976818 12.674966 14.179061 12.872278 13.180207 14.325364 12.796614 13.245730 14.563794 13.460568 3.747917 3.076104 2.520722 4.295424 3.725684 3.662368 1.799044 1.798052 0.000000 2.748579 10.943544 4.565795 5.696705 2.201023 9.473468 4.250045 2.921199 2.894882 11.725024 11.254238 11.695684 1.094339 9.317457 3.462960 8.466476 2.156084 8.093153 3.928409 7.099465 3.432316 6.869653 4.666190 4.848774 4.653563 2.261888 3.806917 3.461184 3.409692 3.795841 2.234860 11.360629 12.765821 11.750390 10.922390 10.914318 12.353646 12.737197 11.301396 11.729416 0.000000 10.942700 2.748184 5.696641 4.565604 9.472853 2.200946 11.253255 11.692801 11.726734 2.898111 4.249684 2.917378 9.317270 1.094296 8.465675 3.462911 8.093133 2.156013 7.098768 3.928312 6.869403 3.432228 10.904848 12.352555 10.930239 11.714300 12.737377 11.306254 11.355165 12.764587 11.763929 3.425564 3.790999 2.234508 4.653254 4.664876 4.848800 3.811617 3.444582 2.262393 10.241418 0.000000 2.811193 10.563776 4.683525 4.854431 2.198471 9.052466 2.485824 3.895335 3.915784 11.055520 11.432426 11.082730 3.460617 8.260818 1.091923 8.640680 3.921892 6.853829 2.152609 7.306583 3.428917 6.278106 2.234416 3.565765 2.259948 4.555267 4.618164 3.710787 3.746329 4.627621 4.581833 10.866171 12.147231 10.668931 11.299154 11.330482 12.472587 12.173194 10.903211 10.705020 4.384941 8.824480 0.000000 10.564076 2.811988 4.854409 4.683382 9.052617 2.198740 11.432542 11.082437 11.057026 3.914715 2.486357 3.897713 8.261257 3.460747 8.640565 1.091919 6.854232 3.921902 7.306369 2.152390 6.278140 3.428773 11.324623 12.472693 11.305652 10.693338 12.171238 10.915142 10.855796 12.150208 10.681884 3.744764 4.632617 4.574590 2.250266 2.244602 3.566279 4.614133 3.713116 4.564525 8.825143 4.385093 9.448892 0.000000 4.703822 8.576257 2.579136 3.874160 3.434531 7.152427 5.974301 5.061564 5.047118 9.421994 8.797161 9.382952 2.179767 7.185024 3.923896 6.052901 1.093818 6.108570 3.439386 4.729339 2.169472 4.756941 6.152490 6.825685 6.142906 4.506850 6.087571 5.219440 5.179622 6.081284 4.502878 9.067098 10.429963 9.552051 8.463576 8.447123 9.894179 10.392607 8.990990 9.521536 2.489323 8.188664 5.015394 6.349727 0.000000 8.575250 4.703594 3.874067 2.578997 7.151689 3.434536 8.796151 9.379637 9.423691 5.048198 5.974047 5.059886 7.184640 2.179741 6.052072 3.923917 6.108364 1.093817 4.728635 3.439380 4.756624 2.169486 8.437300 9.893037 8.471828 9.506285 10.393141 8.994281 9.062847 10.428034 9.565022 5.194553 6.077529 4.495179 6.139647 6.154357 6.825707 6.091015 5.203489 4.514490 8.188408 2.489239 6.349114 5.015402 6.450626 0.000000 4.740175 8.100273 2.791365 2.509185 3.435284 6.600485 4.892796 5.671393 5.687744 8.593670 9.029297 8.623750 3.927880 5.777233 2.178735 6.300290 3.441472 4.370348 1.093647 5.040887 2.175118 3.876584 4.610366 5.991656 4.624245 5.979175 6.616949 5.384261 5.406160 6.625672 6.008099 8.456091 9.680702 8.211263 8.947321 8.979711 10.048294 9.708837 8.498021 8.250426 5.021841 6.361479 2.483656 7.190380 4.333906 3.907713 0.000000 8.100994 4.740430 2.509456 2.791463 6.601043 3.435329 9.029911 8.623896 8.595452 5.686167 4.892869 5.673199 5.777998 3.927826 6.300636 2.178739 4.371066 3.441441 5.041110 1.093647 3.876979 2.175087 8.974746 10.048867 8.954015 8.239350 9.707015 8.510480 8.445915 9.684233 8.224171 5.409351 6.628214 5.996832 4.615416 4.618841 5.991763 6.614401 5.380682 5.991458 6.362397 5.021743 7.190845 2.483321 3.908554 4.333890 5.144249 0.000000 1.2252720 0.0731989 0.0712258 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= 248 248 248 248 248 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 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= 17020 NPrTT= 85618 LenC2= 12663 LenP2D= 39414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.25D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 248 248 248 248 248 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -918.327136279250 -918.449041739345 -0.121905460095 -918.638858032582 -0.189816293237 -918.653204977565 -0.014346944983 -918.658073153542 -0.004868175977 -918.660293031343 -0.002219877801 -918.660358019311 -0.000064987968 -918.660365002954 -0.000006983644 -918.660386611192 -0.000021608238 -918.660392340620 -0.000005729428 -918.660392088117 0.000000252503 -918.660392398184 -0.000000310068 -918.660392401372 -0.000000003188 -918.660392401531 -0.000000000159 -918.660392401582 -0.000000000050 -918.660392401641 -0.000000000059 -918.660392402 16 9.143406074324e+02 -5.425044422316e+03 1.927844362892e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. 3.35281971e-02 1.03780209e-01 -2.24602168e-03 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007235659 0.000768023 -0.000761676 0.007114293 0.000911105 0.001024853 -0.027511773 -0.003540365 0.047451398 0.027559041 -0.001813198 -0.047531444 0.005115974 0.000360262 0.001468225 -0.005082478 -0.002194125 0.000165502 -0.008954016 0.016941183 -0.015290486 -0.008821894 -0.023739332 -0.009529920 -0.011384454 0.005541467 0.023442182 0.010444780 0.017042319 -0.018248565 0.008608283 0.007629399 0.021720366 0.010278708 -0.024424005 -0.003287271 -0.009841771 -0.006047967 0.004565978 0.009831247 -0.004688995 -0.005593427 -0.006308176 0.005785107 -0.009123093 0.006258143 0.005835551 0.009034002 0.006820777 -0.002602617 0.007344776 -0.006808867 -0.001839820 -0.007754881 0.008721970 0.004392369 -0.008677135 -0.008667431 0.004554554 0.008536511 0.013587408 -0.000225130 0.002895824 -0.013638655 -0.000252215 -0.002880134 0.000833243 -0.003929935 0.005728172 0.004706590 -0.005812516 0.004946932 0.002158748 -0.006213611 0.002967287 0.001852151 0.007127701 0.001328726 0.002481613 0.006370514 0.002480578 0.001381240 0.006387516 0.003782242 0.002028287 -0.003060082 -0.006489256 0.004054471 -0.001764299 -0.006585387 0.001220488 0.001139605 -0.007024425 -0.001771158 -0.005737061 0.004464625 -0.002857017 -0.004492919 0.004862853 -0.002239237 -0.003771162 0.006057801 -0.000824530 -0.003900634 -0.005787724 -0.001904265 -0.000402090 -0.006910128 -0.004599162 -0.002246189 -0.007424273 -0.003721638 0.007006322 0.000624541 -0.001713674 0.007225569 -0.000550614 -0.000984636 0.006243006 0.003763859 0.001327372 -0.000346939 0.000029571 -0.001390721 -0.000047684 -0.000214835 0.000382515 0.000147862 0.001599387 -0.000506257 -0.001215097 -0.000731298 0.000175337 0.002480162 -0.001989947 -0.000180064 0.002388625 0.002127980 0.000150410 -0.001014173 0.001805018 -0.000145554 -0.000956060 -0.001833273 0.047531444 0.009477781 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -918.677949034266 -918.678177388388 -0.000228354122 -918.678178422238 -0.000001033850 -918.678406070531 -0.000227648293 -918.678410815299 -0.000004744768 -918.678409760586 0.000001054713 -918.678411455030 -0.000001694444 -918.678411493613 -0.000000038583 -918.678411495414 -0.000000001801 -918.678411495733 -0.000000000319 -918.678411495785 -0.000000000053 -918.678411496 11 9.139881800932e+02 -5.410101870870e+03 1.920703188107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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179.697863,-97.0692711,-82.6285919,0.5586358,5.3321822,-2.4205939 C01[X(C18H26N4)] 0.0002349 0.0192657 0.0021365 @ 0.000072889 0.000079226 0.000001005 -0.000073697 -0.000055576 0.000008205 -0.000084309 0.000017014 0.000042334 0.000079157 0.000031872 -0.000027676 -0.000111331 0.000009644 0.000058527 0.000132823 0.000023514 -0.000033931 0.000010009 -0.000014804 0.000031056 0.000018721 0.000015796 0.000001556 0.000018227 -0.000066702 -0.000045695 -0.000007931 -0.000034262 -0.000010461 -0.000007374 0.000002199 -0.000048152 -0.000032636 0.000061995 0.000041033 -0.000036933 -0.000023826 -0.000005576 0.000031783 -0.000014690 0.000005726 0.000075704 -0.000006664 -0.000009569 -0.000075828 -0.000010986 0.000002390 0.000003128 -0.000000989 0.000043708 0.000012014 0.000011505 -0.000044453 -0.000051600 0.000019961 -0.000001708 0.000070156 0.000016720 0.000009489 0.000058387 -0.000030392 -0.000081410 -0.000074660 -0.000037968 0.000056927 -0.000012957 0.000011132 -0.000006603 -0.000004095 0.000004904 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AuxInfo=1/0/N:7,8,9,10,11,12,17,19,18,20,13,15,14,16,21,22,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.4,22.4/rA:48N4N4N2N2C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s1;s2;s2;s2;s5;s6;s5;s6;s13;s14;s15;s16;s3s17s19;s4s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000193575 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.21939999999984 2 1 AuxInfo=1/0/N:7,8,9,10,11,12,17,19,18,20,13,15,14,16,21,22,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.4,22.4/rA:48N4N4N2N2C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s1;s2;s2;s2;s5;s6;s5;s6;s13;s14;s15;s16;s3s17s19;s4s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2718.inp" -scrdir="/scratch/" chk=000193575-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193575 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000242 0.000063 0.082643 0.024982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.414881e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1656.7320864254 272 632 272 80 80 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 0 272.21939999999984 AuxInfo=1/0/N:7,8,9,10,11,12,17,19,18,20,13,15,14,16,21,22,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.4,22.4/rA:48N4N4N2N2C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s1;s2;s2;s2;s5;s6;s5;s6;s13;s14;s15;s16;s3s17s19;s4s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.235692 0.000000 5.779943 6.503993 0.000000 6.503714 5.779921 1.304744 0.000000 1.530646 10.707471 4.251079 4.991497 0.000000 10.707433 1.530636 4.991701 4.251091 9.180010 0.000000 1.531204 12.835673 6.579365 7.057844 2.550662 11.308236 0.000000 1.539436 12.868023 6.433510 7.244196 2.508039 11.354698 2.478124 0.000000 1.539703 12.871315 6.434369 7.259969 2.509361 11.359468 2.477249 2.516133 0.000000 12.869680 1.539500 7.258376 6.433545 11.357737 2.509389 13.378634 13.646665 13.426101 0.000000 12.835986 1.531237 7.058037 6.579274 11.308463 2.550408 13.582454 13.397031 13.380611 2.477499 0.000000 12.868933 1.539723 7.246018 6.433992 11.355907 2.508043 13.397622 13.402970 13.649119 2.516481 2.478039 0.000000 2.525416 10.200655 3.719377 4.752372 1.414375 8.701024 3.854081 3.041587 3.028770 10.940986 10.629087 10.921727 0.000000 10.200112 2.525201 4.752395 3.719260 8.700632 1.414359 10.628416 10.919475 10.942673 3.030212 3.853798 3.039801 8.434049 0.000000 2.564503 9.974324 3.801931 4.196303 1.414013 8.446691 2.861607 3.602613 3.616552 10.543528 10.736082 10.557728 2.460477 7.792649 0.000000 9.974655 2.564771 4.196540 3.801979 8.446953 1.414069 10.736241 10.557213 10.545293 3.615437 2.861567 3.604064 7.793236 2.460466 7.900711 0.000000 3.823096 8.829067 2.409747 3.570597 2.435540 7.342594 4.985509 4.346650 4.338156 9.602854 9.225683 9.579283 1.407277 7.161750 2.830236 6.396489 0.000000 8.828433 3.822961 3.570573 2.409626 7.342127 2.435566 9.225005 9.576765 9.604551 4.338796 4.985296 4.345627 7.161621 1.407260 6.395888 2.830256 5.950384 0.000000 3.850802 8.567365 2.536842 2.791482 2.437953 7.040372 4.268413 4.756319 4.768265 9.148877 9.348670 9.162938 2.834326 6.396151 1.407699 6.527161 2.455133 5.005463 0.000000 8.567706 3.850979 2.791709 2.536905 7.040645 2.437992 9.348910 9.162356 9.150642 4.767086 4.268390 4.757612 6.396683 2.834272 6.527233 1.407706 5.006004 2.455111 5.172090 0.000000 4.347674 7.904379 1.437466 2.304028 2.817370 6.381486 5.159481 5.063659 5.066298 8.606193 8.494445 8.599271 2.451501 6.006737 2.450532 5.633214 1.418330 4.713398 1.420305 4.229025 0.000000 7.904199 4.347691 2.304091 1.437455 6.381358 2.817406 8.494253 8.597652 8.607871 5.065734 5.159360 5.064049 6.006859 2.451461 5.632972 2.450543 4.713578 1.418320 4.228778 1.420289 3.612140 0.000000 2.165575 12.593403 6.496749 6.857518 2.806043 11.076247 1.099444 2.704532 3.444311 13.183548 13.403162 13.037091 4.143733 10.330132 2.785098 10.581469 5.129239 8.927583 4.114227 9.216610 5.125089 8.285594 0.000000 2.142416 13.925118 7.625522 8.145661 3.479492 12.396565 1.100233 2.667961 2.667109 14.471385 14.651745 14.488161 4.655677 11.727755 3.952123 11.799866 5.895327 10.324702 5.359817 10.406446 6.195285 9.580724 1.794274 0.000000 2.165638 12.594850 6.496383 6.868624 2.806272 11.078802 1.099567 3.444977 2.703493 13.018703 13.390306 13.218587 4.136122 10.346916 2.797550 10.571880 5.123086 8.948202 4.123452 9.207206 5.126043 8.292296 1.809875 1.794894 0.000000 2.170128 12.662706 6.246618 7.206907 2.740976 11.171472 3.440642 1.098273 2.750719 13.502230 13.072504 13.240331 2.720807 10.870733 4.022129 10.264280 3.993878 9.578359 4.971523 8.885560 4.965353 8.485153 3.725806 3.663129 4.295756 0.000000 2.159505 13.955934 7.509997 8.303319 3.457366 12.439534 2.665680 1.100835 2.730394 14.713569 14.490970 14.491355 4.049134 11.981992 4.497895 11.648050 5.397703 10.627807 5.742227 10.250515 6.124121 9.671188 3.000641 2.381426 3.673747 1.799155 0.000000 2.159207 12.571405 6.294432 6.995978 2.727169 11.068842 2.716776 1.099888 3.465506 13.400694 13.159396 12.989186 3.355148 10.576317 3.501782 10.344088 4.458868 9.238270 4.570653 8.971765 4.975551 8.337386 2.477716 3.045817 3.729240 1.797954 1.807358 0.000000 2.159345 12.563667 6.282282 7.011828 2.721021 11.063862 2.723653 3.465351 1.099864 13.002128 13.116217 13.406588 3.321919 10.605324 3.520346 10.308859 4.430057 9.276053 4.582844 8.936964 4.967338 8.342621 3.734305 3.056739 2.485328 3.748349 3.734650 4.292124 0.000000 2.159319 13.958087 7.511059 8.315117 3.458047 12.442898 2.656247 2.738115 1.100877 14.509699 14.476656 14.715452 4.044231 12.000309 4.504507 11.637991 5.394470 10.649615 5.748625 10.240826 6.126284 9.678870 3.666318 2.371483 2.987072 3.095793 2.489695 3.735939 1.807504 0.000000 2.171012 12.681766 6.262207 7.237808 2.751589 11.191955 3.439921 2.743032 1.098205 13.294904 13.071038 13.505385 2.717383 10.909747 4.045517 10.267275 3.997603 9.621652 4.996220 8.888612 4.982153 8.510861 4.295541 3.657526 3.728793 2.519481 3.071198 3.747420 1.798276 1.798458 0.000000 12.572188 2.159428 7.018705 6.292099 11.071964 2.727806 13.125354 13.413697 13.011890 1.099889 2.717485 3.465878 10.611823 3.335173 10.318113 3.523100 9.281980 4.443205 8.946102 4.588073 8.350098 4.976849 13.019299 14.205345 12.721650 13.241354 14.468166 13.254738 12.539528 14.099180 12.849431 0.000000 13.957140 2.159026 8.315018 7.509901 12.441943 3.457958 14.474145 14.713654 14.511578 1.100748 2.663014 2.731824 12.000744 4.041377 11.635741 4.506886 10.650344 5.391954 10.238553 5.750127 9.678275 6.125603 14.269080 15.567424 14.118505 14.551404 15.785205 14.457036 14.091222 15.597436 14.362732 1.807387 0.000000 12.668061 2.171102 7.225099 6.250506 11.178327 2.745255 13.057161 13.491651 13.281967 1.098225 3.440656 2.750398 10.896234 2.711442 10.253856 4.036830 9.608384 3.988941 8.875367 4.985490 8.497699 4.971304 12.817852 14.153681 12.658498 13.435394 14.542146 13.206713 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8.498745 4.976819 12.674966 14.179061 12.872279 13.180207 14.325364 12.796614 13.245730 14.563794 13.460568 3.747917 3.076105 2.520722 4.295424 3.725683 3.662368 1.799044 1.798052 0.000000 2.748578 10.943544 4.565795 5.696704 2.201023 9.473468 4.250044 2.921199 2.894881 11.725024 11.254238 11.695683 1.094338 9.317458 3.462961 8.466477 2.156084 8.093153 3.928409 7.099465 3.432316 6.869653 4.666190 4.848774 4.653562 2.261887 3.806918 3.461184 3.409691 3.795840 2.234859 11.360629 12.765821 11.750390 10.922390 10.914318 12.353646 12.737197 11.301396 11.729416 0.000000 10.942700 2.748184 5.696641 4.565604 9.472853 2.200946 11.253255 11.692801 11.726734 2.898111 4.249685 2.917379 9.317271 1.094296 8.465675 3.462911 8.093134 2.156014 7.098768 3.928312 6.869404 3.432229 10.904849 12.352555 10.930239 11.714300 12.737378 11.306254 11.355166 12.764587 11.763929 3.425564 3.790999 2.234509 4.653254 4.664876 4.848801 3.811618 3.444583 2.262394 10.241418 0.000000 2.811193 10.563775 4.683525 4.854430 2.198471 9.052466 2.485825 3.895336 3.915784 11.055520 11.432426 11.082729 3.460617 8.260818 1.091922 8.640680 3.921892 6.853829 2.152609 7.306583 3.428916 6.278106 2.234417 3.565766 2.259949 4.555267 4.618164 3.710788 3.746329 4.627621 4.581833 10.866171 12.147230 10.668931 11.299154 11.330482 12.472586 12.173194 10.903211 10.705020 4.384941 8.824479 0.000000 10.564076 2.811988 4.854409 4.683382 9.052617 2.198741 11.432543 11.082438 11.057027 3.914716 2.486357 3.897712 8.261258 3.460747 8.640566 1.091919 6.854232 3.921902 7.306369 2.152391 6.278141 3.428773 11.324623 12.472694 11.305652 10.693338 12.171239 10.915142 10.855796 12.150208 10.681884 3.744764 4.632617 4.574590 2.250266 2.244602 3.566279 4.614133 3.713115 4.564525 8.825143 4.385094 9.448892 0.000000 4.703822 8.576257 2.579136 3.874160 3.434531 7.152426 5.974301 5.061564 5.047119 9.421994 8.797161 9.382952 2.179767 7.185024 3.923897 6.052901 1.093818 6.108570 3.439387 4.729339 2.169472 4.756940 6.152490 6.825686 6.142906 4.506850 6.087571 5.219440 5.179623 6.081284 4.502878 9.067098 10.429962 9.552052 8.463576 8.447124 9.894179 10.392607 8.990989 9.521536 2.489323 8.188664 5.015394 6.349727 0.000000 8.575250 4.703593 3.874067 2.578997 7.151689 3.434535 8.796151 9.379638 9.423692 5.048197 5.974047 5.059885 7.184641 2.179741 6.052073 3.923916 6.108365 1.093817 4.728635 3.439380 4.756624 2.169486 8.437300 9.893038 8.471829 9.506285 10.393142 8.994282 9.062847 10.428034 9.565022 5.194553 6.077529 4.495179 6.139647 6.154357 6.825707 6.091015 5.203489 4.514490 8.188408 2.489239 6.349114 5.015402 6.450626 0.000000 4.740175 8.100273 2.791365 2.509185 3.435284 6.600486 4.892796 5.671393 5.687744 8.593671 9.029298 8.623751 3.927880 5.777234 2.178735 6.300291 3.441473 4.370349 1.093647 5.040887 2.175118 3.876585 4.610366 5.991656 4.624245 5.979175 6.616949 5.384261 5.406160 6.625672 6.008098 8.456092 9.680703 8.211263 8.947321 8.979712 10.048295 9.708838 8.498021 8.250426 5.021841 6.361479 2.483655 7.190381 4.333906 3.907713 0.000000 8.100994 4.740430 2.509455 2.791462 6.601043 3.435329 9.029911 8.623896 8.595452 5.686167 4.892869 5.673199 5.777998 3.927826 6.300636 2.178739 4.371066 3.441441 5.041110 1.093647 3.876979 2.175086 8.974746 10.048868 8.954015 8.239349 9.707015 8.510480 8.445915 9.684232 8.224170 5.409352 6.628215 5.996833 4.615416 4.618842 5.991763 6.614401 5.380682 5.991458 6.362397 5.021744 7.190845 2.483321 3.908554 4.333890 5.144250 0.000000 C18H26N4(2+) 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 0 272.21939999999984 AuxInfo=1/0/N:7,8,9,10,11,12,17,19,18,20,13,15,14,16,21,22,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.4,22.4/rA:48N4N4N2N2C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1;s2;s1;s1;s1;s2;s2;s2;s5;s6;s5;s6;s13;s14;s15;s16;s3s17s19;s4s18s20;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2252720 0.0731989 0.0712258 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= 17020 NPrTT= 85618 LenC2= 12663 LenP2D= 39414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.25D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 248 248 248 248 248 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -918.339850586142 -918.462489901268 -0.122639315126 -918.653912677504 -0.191422776236 -918.669173112528 -0.015260435024 -918.674950928267 -0.005777815739 -918.678077575450 -0.003126647182 -918.678153710652 -0.000076135203 -918.678162278528 -0.000008567876 -918.678382813948 -0.000220535419 -918.678388575751 -0.000005761804 -918.678387689852 0.000000885900 -918.678388752789 -0.000001062937 -918.678388765151 -0.000000012362 -918.678388767146 -0.000000001995 -918.678388767169 -0.000000000023 -918.678388767200 -0.000000000031 -918.678388767 16 9.139883760577e+02 -5.410102845005e+03 1.920703993755e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 402652428 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= 620000000 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= 1.54D-14 1.00D-09 XBig12= 1.22D+03 3.03D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.65D+02 3.27D+00. 144 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.01D+00 9.66D-02. 144 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 5.99D-04 2.85D-03. 71 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 4.62D-08 1.65D-05. 7 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 3.38D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 1.87D-15 3.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 656 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.985 -9.596 195.949 0.024 0.002 123.853 735.483 -46.548 422.665 0.070 0.001 192.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5726S 2017-10-22T10:35:04.000+02:00 -14.35183 -14.35182 -14.24015 -14.24003 -10.17961 -10.17960 -10.15861 -10.15860 -10.15649 -10.15645 -10.15644 -10.15640 -10.14428 -10.14427 -10.13041 -10.13040 -10.13017 -10.13016 -10.12025 -10.12024 -10.11859 -10.11858 -1.14729 -1.14723 -1.14400 -1.00678 -0.99452 -0.94217 -0.90667 -0.90652 -0.89951 -0.89058 -0.89058 -0.88338 -0.88263 -0.85475 -0.81954 -0.79187 -0.77120 -0.76971 -0.74918 -0.72462 -0.71187 -0.71049 -0.68208 -0.67699 -0.67697 -0.67582 -0.66087 -0.63336 -0.62647 -0.61485 -0.61332 -0.60488 -0.60470 -0.60067 -0.59861 -0.59620 -0.58808 -0.58619 -0.58153 -0.57924 -0.57200 -0.57182 -0.56972 -0.56970 -0.56685 -0.56607 -0.56296 -0.54953 -0.54648 -0.52652 -0.52285 -0.51648 -0.50807 -0.46452 -0.44418 -0.44406 -0.42013 -0.37825 -0.32273 -0.25405 -0.25336 -0.24693 -0.22001 -0.19129 -0.19119 -0.15148 -0.15072 -0.14113 -0.14032 -0.13901 -0.13759 -0.13228 -0.13181 -0.10872 -0.10079 -0.09812 -0.09639 -0.08796 -0.08762 -0.07457 -0.07380 -0.06840 -0.06787 -0.06169 -0.06086 -0.06048 -0.06000 -0.04773 -0.04284 -0.04027 -0.03799 -0.03487 -0.02063 -0.01792 -0.01787 -0.00841 -0.00809 0.00242 0.00982 0.00995 0.01320 0.01544 0.01982 0.02128 0.02530 0.04353 0.05428 0.05594 0.05619 0.07326 0.07580 0.07801 0.08103 0.08151 0.08727 0.09166 0.09544 0.09890 0.10738 0.11100 0.11126 0.11745 0.11755 0.11786 0.13015 0.13905 0.14602 0.14942 0.15420 0.15561 0.16505 0.16533 0.16572 0.16588 0.17506 0.18018 0.18426 0.18855 0.19490 0.20049 0.20826 0.21394 0.22315 0.22413 0.22713 0.23572 0.23655 0.23759 0.24687 0.25119 0.26583 0.27117 0.29246 0.30085 0.30507 0.31657 0.32069 0.34431 0.38053 0.38955 0.40303 0.40505 0.40839 0.43285 0.43363 0.44819 0.45128 0.45676 0.45693 0.46598 0.46674 0.47835 0.48863 0.49550 0.53389 0.54538 0.56741 0.63397 0.64317 0.64635 0.66080 0.66629 0.70857 0.70992 0.71062 0.71199 0.73083 0.73422 0.75121 0.75207 0.78406 0.79161 0.81915 0.82441 0.83631 0.84482 0.84843 0.85521 0.87044 0.87098 0.87290 0.87372 0.87648 0.88685 0.92537 0.92581 0.93882 0.94508 0.94618 0.95105 0.95252 0.95572 0.98502 0.98958 1.00840 1.00962 1.04347 1.05590 1.09659 1.13316 1.15684 1.16532 1.26774 1.29129 1.29578 1.34504 1.40870 1.41850 22.08557 22.09130 22.30494 22.30692 22.33432 22.33989 22.35012 22.35027 22.35574 22.36402 22.37581 22.38056 22.41890 22.42112 22.50767 22.50952 22.56608 22.56698 31.25088 31.27004 31.29576 31.39787 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 N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.238573 -0.238514 -0.090999 -0.091007 0.535414 0.535341 -0.592555 -0.552603 -0.551841 -0.552142 -0.592479 -0.552475 -0.308417 -0.308459 -0.316847 -0.316888 -0.366243 -0.366264 -0.294069 -0.294060 0.187048 0.187068 0.277608 0.275264 0.278666 0.273621 0.270254 0.281848 0.282486 0.270103 0.272219 0.282193 0.270142 0.272726 0.278347 0.277834 0.275335 0.270259 0.282125 0.273212 0.255206 0.255245 0.271927 0.271992 0.281975 0.281972 0.298497 0.298505 2.00000 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 N N N N C C C C C C C C C C C C C C C C C C -0.238573 -0.238514 -0.090999 -0.091007 0.535414 0.535341 0.238983 0.273121 0.272967 0.272919 0.239037 0.273121 -0.053211 -0.053214 -0.044920 -0.044896 -0.084268 -0.084291 0.004429 0.004445 0.187048 0.187068 2.00000 1.64910849e-04 -1.04565733e-03 -1.94500723e-02 4.61985095e+02 -9.59550467e+00 1.95948731e+02 2.39695334e-02 2.24319433e-03 1.23852765e+02 -11.1445 -2.2097 -0.0010 0.0007 0.0012 4.8215 12.3375 25.7438 45.2554 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 12.2522 25.7430 45.2552 49.8855 60.2877 67.9126 125.7351 136.0163 140.1195 172.7609 173.6397 174.8310 233.0428 248.2626 251.8629 259.4915 293.2534 301.2142 308.3838 338.5959 339.0979 343.2757 347.6157 374.0907 386.8148 411.5863 413.6377 414.8230 432.4315 454.5912 465.7463 472.5953 518.2779 524.5192 547.8405 570.4273 579.4493 622.3252 632.3918 651.3055 713.8707 729.2173 746.7015 805.6583 812.9562 827.7820 831.6569 832.8506 849.5246 861.2877 901.6233 911.9286 912.7840 929.1588 929.5410 979.3033 981.6414 994.7980 994.9258 996.4727 996.8003 1044.5811 1044.8625 1094.9228 1095.8889 1102.6282 1102.7278 1103.2897 1103.9891 1128.0568 1138.5087 1143.8348 1171.1356 1206.6651 1211.8792 1211.9299 1217.7286 1217.8756 1234.4482 1252.2429 1255.3333 1305.9008 1309.6159 1368.9825 1384.4885 1390.9289 1409.3763 1417.8531 1419.5956 1421.1454 1421.8895 1421.9547 1452.2356 1452.3960 1455.9854 1456.2423 1460.7740 1460.8171 1464.3728 1465.0966 1479.2221 1479.8241 1482.4494 1486.4903 1490.2528 1490.3500 1500.6168 1500.8893 1584.5921 1586.3843 1603.7065 1605.3977 3032.2080 3032.3988 3032.5068 3032.5864 3036.0180 3036.0515 3146.4755 3146.6166 3147.5959 3147.8058 3153.1761 3153.3434 3153.7914 3153.8477 3156.9870 3157.3448 3163.7981 3163.8261 3167.4909 3167.6302 3171.3318 3171.5082 3179.1850 3179.2701 3189.2630 3189.3563 3.0225 4.6031 4.6745 3.7890 3.2012 3.6499 3.1833 4.7894 3.1635 1.5093 2.5371 1.2317 2.2066 1.0797 1.2186 3.7583 3.4330 3.1629 3.5005 1.0812 1.0782 3.0673 3.0517 2.8791 2.6856 2.7259 2.8061 3.3844 3.2384 3.2957 3.1310 4.2242 3.3242 5.4912 2.7206 3.3749 2.5198 7.1347 7.0878 5.0382 6.0820 3.9266 3.8245 3.6017 3.3393 5.6823 1.2494 1.2580 1.5574 1.7031 7.6951 2.7380 2.6922 2.7678 2.7711 1.3723 1.3931 1.3821 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