Gaussian 09 GINC-KIMIK2073 CBGUSER 000148262 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.22899999999976 1 1 AuxInfo=1/0/N:19,26,25,21,23,8,7,16,15,13,24,11,10,12,9,14,22,18,17,6,20,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOONC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8s9;s6;s11;s5;s12s13;s9;s10;s1s15;s2s16s17;s11;s3s14;s12;s4s20;s21s22;s1s2;s3;s4;s7;s7;s8;s8;s13;s15;s16;s19;s19;s19;s21;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20259.inp" -scrdir="/scratch/" chk=000148262.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000148262 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 19 20 21 21 22 23 24 24 25 25 25 26 26 26 17 24 18 24 20 25 22 26 6 7 13 9 11 8 27 28 10 29 30 10 15 16 12 19 14 21 14 31 20 17 32 18 33 18 34 35 36 22 23 37 23 38 39 40 41 42 43 44 45 46 1.3615 1.4421 1.3603 1.4421 1.3667 1.4241 1.3623 1.4263 1.3647 1.4848 1.3532 1.4765 1.4055 1.5165 1.0948 1.0968 1.5028 1.0964 1.0956 1.422 1.4089 1.4043 1.3986 1.5019 1.4031 1.4055 1.3938 1.0842 1.4047 1.3825 1.0764 1.376 1.0848 1.372 1.0937 1.0901 1.0941 1.3948 1.3952 1.0821 1.3917 1.0868 1.0961 1.0961 1.0935 1.0946 1.0945 1.0945 1.0946 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 18 20 22 6 6 7 5 5 9 5 5 5 8 8 27 7 7 7 10 10 29 6 6 10 8 8 9 6 6 12 11 11 14 5 5 14 12 12 13 9 9 17 10 10 18 1 1 15 2 2 16 11 11 11 34 34 35 3 3 14 12 12 23 4 4 20 21 21 22 1 1 1 2 2 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 24 25 26 7 13 13 9 11 11 8 27 28 27 28 28 10 29 30 29 30 30 10 15 15 9 16 16 12 19 19 14 21 21 14 31 31 13 20 20 17 32 32 18 33 33 15 18 18 16 17 17 34 35 36 35 36 36 14 22 22 23 37 37 20 23 23 22 38 38 2 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 100.9949 100.9629 116.8715 117.0224 121.199 121.0613 117.6895 116.8299 118.8804 124.2683 109.7774 109.3416 106.1706 109.8565 112.5985 108.997 108.7269 110.8619 109.2609 108.9131 110.9104 108.172 119.744 122.2228 118.0303 118.3319 119.9988 121.6557 120.825 122.1672 116.6763 118.7434 121.9592 119.2974 121.8832 115.578 122.5388 118.5958 119.6102 121.794 119.0484 125.9054 114.317 117.8309 121.2477 120.9197 125.7458 112.3171 121.9369 126.0637 112.4624 121.4736 111.1414 115.2483 111.3613 98.1215 113.7889 106.5633 120.7996 118.6658 120.5345 120.6404 125.1004 114.2464 120.6896 119.3585 119.9519 119.9653 119.676 120.3578 113.2625 108.6884 108.6836 108.6907 108.6813 108.7489 108.2346 110.4411 111.1683 108.5103 108.5404 109.8708 110.6496 110.4906 108.2493 110.0933 108.6416 108.6521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 17 17 17 24 24 18 18 18 25 25 20 20 20 26 26 22 22 22 7 7 13 13 6 6 6 13 13 13 6 6 7 7 5 5 11 11 5 5 9 9 5 5 5 27 27 27 28 28 28 7 7 29 29 30 30 6 6 15 15 6 6 10 10 8 8 9 9 6 6 19 19 6 6 6 12 12 12 11 11 21 21 11 11 14 14 5 5 31 31 12 12 13 13 9 9 32 32 10 10 33 33 1 1 15 15 3 3 14 14 12 12 37 37 4 4 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 17 17 24 24 24 18 18 24 24 24 20 20 25 25 25 22 22 26 26 26 6 6 6 6 7 7 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 19 19 19 19 19 19 14 14 14 14 21 21 21 21 14 14 14 14 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 23 15 18 2 39 40 16 17 1 39 40 14 22 41 42 43 20 23 44 45 46 9 11 9 11 8 27 28 8 27 28 14 31 14 31 10 15 10 15 12 19 12 19 10 29 30 10 29 30 10 29 30 9 16 9 16 9 16 8 16 8 16 17 32 17 32 18 33 18 33 14 21 14 21 34 35 36 34 35 36 13 20 13 20 23 37 23 37 12 20 12 20 3 22 3 22 1 18 1 18 2 17 2 17 2 16 2 16 4 23 4 23 22 38 22 38 21 38 21 38 -179.7013 0.1305 -0.1054 120.8014 -120.9971 -179.7606 0.0435 0.041 -120.8646 120.934 89.9988 -89.9813 -176.0316 65.3147 -56.9152 -90.0031 90.0389 60.4704 -61.7223 179.4141 2.9651 -178.6421 -179.6744 -1.2816 -41.6516 -162.233 80.3165 140.9018 20.3204 -97.1301 1.0182 -179.056 178.4685 -1.6057 19.9235 -160.705 -158.3737 20.9979 0.8097 173.9777 179.0743 -7.7577 55.966 -63.734 177.1415 176.2352 56.5352 -62.5892 -62.0836 178.2164 59.092 -36.7543 144.5712 84.152 -94.5225 -156.9126 24.4129 -1.1602 177.4913 179.4421 -1.9065 -178.263 12.1059 1.1189 -168.5122 -179.8812 -0.3409 1.4895 -178.9702 -0.0657 179.9571 -173.5951 6.4277 47.5102 157.9871 -80.487 -139.0544 -28.5774 92.9484 -0.2228 179.7919 179.7551 -0.2302 -179.8657 -1.2471 0.1572 178.7758 -0.2402 179.7448 179.8393 -0.1758 -179.8233 0.1563 0.1918 -179.8285 179.8439 0.0272 -9.3618 170.8216 179.4983 -0.2895 -0.0435 -179.8313 -0.1201 179.6943 179.719 -0.4666 0.0177 179.9754 -179.9624 -0.0047 -0.0062 179.6443 -178.7667 0.8838 179.8877 0.2396 -0.0706 -179.7187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 276 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15909 LenP2D= 49847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.14D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00421 0.00580 0.00902 0.01125 0.01339 0.01425 0.01444 0.01546 0.01592 0.01616 0.01825 0.01843 0.01919 0.02050 0.02076 0.02112 0.02129 0.02135 0.02169 0.02175 0.02186 0.02194 0.02226 0.02236 0.02265 0.02358 0.02366 0.02585 0.02829 0.04022 0.04548 0.05071 0.05691 0.06417 0.07017 0.07373 0.07637 0.08322 0.08627 0.09074 0.09857 0.10194 0.10276 0.10822 0.10878 0.11309 0.11529 0.11803 0.13523 0.15561 0.15848 0.15913 0.15946 0.15997 0.16001 0.16016 0.16023 0.16034 0.16132 0.16226 0.16464 0.16643 0.19450 0.21226 0.21999 0.22607 0.23208 0.23650 0.24122 0.24405 0.24691 0.24841 0.24898 0.24955 0.24991 0.25081 0.25543 0.25918 0.27955 0.28819 0.30388 0.31043 0.31784 0.32935 0.33747 0.34042 0.34065 0.34114 0.34137 0.34169 0.34204 0.34267 0.34292 0.34320 0.34354 0.34415 0.34431 0.34492 0.34504 0.35147 0.35192 0.35433 0.35481 0.35786 0.36385 0.36960 0.37891 0.38319 0.39089 0.39214 0.41210 0.41566 0.42063 0.42916 0.43725 0.44402 0.44931 0.45850 0.46301 0.46745 0.46935 0.47532 0.48123 0.48479 0.49471 0.49753 0.51137 0.53370 0.53847 0.55088 0.67837 RFO step: Lambda=-8.10630276D-08. 1 2 3 0.00100825 0.00000116 0.00000000 0.00000096 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 2.66001 2.81881 2.64341 2.82987 2.63904 2.82433 2.64086 2.81833 2.68223 2.84401 2.56255 2.79966 2.68003 2.90046 2.08117 2.08941 2.86845 2.09354 2.08422 2.70482 2.71033 2.67681 2.72928 2.86667 2.73976 2.70367 2.66100 2.06269 2.72276 2.62685 2.06017 2.64102 2.06511 2.67471 2.07670 2.08526 2.09147 2.66646 2.63895 2.06343 2.70191 2.06884 2.08197 2.08143 2.07634 2.08273 2.08659 2.08626 2.08658 2.07635 1.84789 1.84918 2.03996 2.03200 2.07044 2.14571 2.06691 2.02906 2.05545 2.19865 1.91223 1.87739 1.88647 1.95674 1.92494 1.90420 1.87913 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0.00005 0.00022 0.00022 0.00030 0.00030 0.00019 0.00003 0.00021 0.00006 -0.00012 0.00003 -0.00013 0.00002 -0.00005 -0.00017 0.00008 -0.00004 -0.00024 -0.00013 -0.00023 -0.00011 0.00011 0.00020 0.00006 0.00015 0.00006 -0.00002 -0.00005 -0.00013 2.66005 2.81887 2.64342 2.82990 2.63905 2.82391 2.64086 2.81822 2.68221 2.84408 2.56251 2.79964 2.68001 2.90045 2.08117 2.08940 2.86844 2.09352 2.08424 2.70476 2.71035 2.67685 2.72925 2.86668 2.73975 2.70369 2.66103 2.06269 2.72269 2.62683 2.06017 2.64099 2.06511 2.67472 2.07670 2.08522 2.09148 2.66643 2.63893 2.06343 2.70189 2.06882 2.08197 2.08140 2.07635 2.08276 2.08661 2.08625 2.08657 2.07635 1.84787 1.84919 2.03979 2.03216 2.07047 2.14567 2.06693 2.02906 2.05549 2.19861 1.91228 1.87735 1.88644 1.95674 1.92494 1.90422 1.87918 1.91974 1.90283 1.95457 1.93732 1.87004 2.08137 2.11014 2.09150 2.04606 2.11575 2.11967 2.09301 2.12601 2.06305 2.08034 2.15024 2.05260 2.11876 2.06009 2.10431 2.06492 2.12042 2.09766 2.05239 2.13150 2.09831 2.04914 2.11820 2.11573 2.22470 1.92794 2.13039 2.22827 1.93250 2.12155 1.95445 1.91746 1.96066 1.87645 1.88199 1.86888 2.03728 2.16967 2.07511 2.10014 2.10270 2.08034 2.15679 2.04330 2.08204 2.13248 2.11214 2.03836 1.86711 1.90650 1.90677 1.89897 1.89842 1.98257 1.83156 1.93991 1.90510 1.93743 1.92811 1.91999 1.94602 1.90850 1.83121 1.92175 1.93251 1.92199 3.13781 0.01471 -0.01712 2.03556 -2.06929 -3.10173 -0.00467 0.01341 -2.04421 2.07105 2.22291 -0.97031 3.00755 0.91196 -1.20886 -1.07068 2.12054 0.96640 -1.16292 3.05914 -0.10699 3.02827 3.05173 -0.09620 -0.68674 -2.81795 1.41138 2.43851 0.30730 -1.74655 -0.00411 3.13187 -3.12861 0.00737 0.53205 -2.58931 -2.60262 0.55921 0.14128 -2.94875 -3.00733 0.18582 1.05564 -1.07854 -3.12426 3.13864 1.00446 -1.04126 -1.01883 3.13017 1.08445 -0.68445 2.39530 1.42806 -1.77537 -2.76587 0.31388 -0.09962 3.10396 3.02196 -0.05764 -3.10772 0.08146 0.05422 -3.03979 -3.06134 0.06420 0.01579 3.14133 -0.09187 3.04758 3.00000 -0.14373 0.30241 2.38627 -1.81857 -2.78847 -0.70461 1.37373 -0.00789 -3.12861 3.13572 0.01501 3.10872 -0.03595 -0.03498 3.10354 0.05633 -3.10586 -3.07951 0.04149 -3.14121 0.04909 0.02165 -3.07124 -3.13283 -0.01168 -0.03787 3.08327 3.12067 0.02797 -0.00489 -3.09760 -0.00653 3.09370 -3.13080 -0.03058 0.01108 3.10201 3.10000 -0.09226 -0.00903 -3.12798 3.13559 0.01665 -3.11428 0.00557 0.07472 -3.08861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000014 0.007199 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.319793e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 16 17 19 19 19 20 21 21 22 23 24 24 25 25 25 26 26 26 17 24 18 24 20 25 22 26 6 7 13 9 11 8 27 28 10 29 30 10 15 16 12 19 14 21 14 31 20 17 32 18 33 18 34 35 36 22 23 37 23 38 39 40 41 42 43 44 45 46 1.4076 1.4917 1.3988 1.4975 1.3965 1.4946 1.3975 1.4914 1.4194 1.505 1.356 1.4815 1.4182 1.5349 1.1013 1.1057 1.5179 1.1079 1.1029 1.4313 1.4342 1.4165 1.4443 1.517 1.4498 1.4307 1.4081 1.0915 1.4408 1.3901 1.0902 1.3976 1.0928 1.4154 1.0989 1.1035 1.1068 1.411 1.3965 1.0919 1.4298 1.0948 1.1017 1.1014 1.0988 1.1021 1.1042 1.104 1.1042 1.0988 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 18 20 22 6 6 7 5 5 9 5 5 5 8 8 27 7 7 7 10 10 29 6 6 10 8 8 9 6 6 12 11 11 14 5 5 14 12 12 13 9 9 17 10 10 18 1 1 15 2 2 16 11 11 11 34 34 35 3 3 14 12 12 23 4 4 20 21 21 22 1 1 1 2 2 39 3 3 3 41 41 42 4 4 4 44 44 45 1 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 24 24 25 26 7 13 13 9 11 11 8 27 28 27 28 28 10 29 30 29 30 30 10 15 15 9 16 16 12 19 19 14 21 21 14 31 31 13 20 20 17 32 32 18 33 33 15 18 18 16 17 17 34 35 36 35 36 36 14 22 22 23 37 37 20 23 23 22 38 38 2 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 105.8761 105.95 116.881 116.4251 118.6277 122.9399 118.4255 116.2565 117.7689 125.9735 109.5628 107.5663 108.0868 112.1127 110.2909 109.1028 107.6665 109.9908 109.0277 111.9861 111.0021 107.1467 119.2549 120.9017 119.8333 117.2292 121.2248 121.4483 119.9204 121.8167 118.1993 119.197 123.1971 117.6058 121.3966 118.0331 120.5695 118.3096 121.4913 120.1883 117.5943 122.1275 120.2217 117.4066 121.3666 121.2202 127.4677 110.4623 122.0615 127.6699 110.724 121.557 111.9844 109.8578 112.3379 107.5133 107.8322 107.0772 116.72 124.3195 118.8961 120.3274 120.4783 119.1941 123.5732 117.0782 119.2883 122.1861 121.0144 116.7876 106.9789 109.235 109.2513 108.8034 108.7711 113.5899 104.9362 111.1407 109.1379 111.0165 110.4769 110.0198 111.4939 109.3512 104.9187 110.1097 110.7254 110.1246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 17 17 17 24 24 18 18 18 25 25 20 20 20 26 26 22 22 22 7 7 13 13 6 6 6 13 13 13 6 6 7 7 5 5 11 11 5 5 9 9 5 5 5 27 27 27 28 28 28 7 7 29 29 30 30 6 6 15 15 6 6 10 10 8 8 9 9 6 6 19 19 6 6 6 12 12 12 11 11 21 21 11 11 14 14 5 5 31 31 12 12 13 13 9 9 32 32 10 10 33 33 1 1 15 15 3 3 14 14 12 12 37 37 4 4 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 17 17 24 24 24 18 18 24 24 24 20 20 25 25 25 22 22 26 26 26 6 6 6 6 7 7 7 7 7 7 13 13 13 13 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 12 12 12 12 19 19 19 19 19 19 14 14 14 14 21 21 21 21 14 14 14 14 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 23 23 23 15 18 2 39 40 16 17 1 39 40 14 22 41 42 43 20 23 44 45 46 9 11 9 11 8 27 28 8 27 28 14 31 14 31 10 15 10 15 12 19 12 19 10 29 30 10 29 30 10 29 30 9 16 9 16 9 16 8 16 8 16 17 32 17 32 18 33 18 33 14 21 14 21 34 35 36 34 35 36 13 20 13 20 23 37 23 37 12 20 12 20 3 22 3 22 1 18 1 18 2 17 2 17 2 16 2 16 4 23 4 23 22 38 22 38 21 38 21 179.7661 0.8179 -0.9442 116.6672 -118.526 -177.7029 -0.247 0.7329 -117.1612 118.6293 127.4343 -55.5245 172.1276 52.054 -69.46 -61.4124 121.4376 55.4293 -66.572 175.3316 -6.1094 173.526 174.8664 -5.4982 -39.3684 -161.477 80.8447 139.7004 17.5918 -100.0865 -0.2435 179.4345 -179.2696 0.4085 30.4738 -148.367 -149.1275 32.0317 8.0912 -168.9558 -172.3128 10.6401 60.4942 -61.7798 -178.9937 179.8423 57.5683 -59.6456 -58.3651 179.361 62.147 -39.2156 137.2414 81.8166 -101.7264 -158.4762 17.9808 -5.7077 177.8437 173.1457 -3.3029 -178.0586 4.6696 3.1073 -174.1645 -175.4016 3.6779 0.9054 179.9849 -5.2753 174.6058 171.8776 -8.2412 17.3235 136.7197 -104.205 -159.7725 -40.3763 78.699 -0.4349 -179.2433 179.6773 0.8689 178.113 -2.0659 -2.0041 177.817 3.2195 -177.9561 -176.4505 2.374 -179.9908 2.8003 1.2229 -175.986 -179.5084 -0.6712 -2.1822 176.6551 178.808 1.6007 -0.2729 -177.4802 -0.3713 177.2656 -179.3863 -1.7494 0.6488 177.7393 177.63 -5.2795 -0.5241 -179.2313 179.6525 0.9453 -178.4382 0.3206 4.2842 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.22899999999976 AuxInfo=1/0/N:19,26,25,21,23,8,7,16,15,13,24,11,10,12,9,14,22,18,17,6,20,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOONC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8s9;s6;s11;s5;s12s13;s9;s10;s1s15;s2s16s17;s11;s3s14;s12;s4s20;s21s22;s1s2;s3;s4;s7;s7;s8;s8;s13;s15;s16;s19;s19;s19;s21;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408760 0.000000 9.955703 10.540724 0.000000 10.913109 11.979548 2.745864 0.000000 6.086432 6.372292 4.192069 6.055511 0.000000 4.964737 5.620248 5.032431 6.387554 1.364748 0.000000 6.281825 6.028737 5.057646 7.267815 1.484829 2.483278 0.000000 5.604394 4.953380 6.293749 8.367857 2.455229 2.868130 1.516458 0.000000 3.694645 4.144317 6.455250 7.855648 2.421023 1.476452 2.801495 2.511742 0.000000 4.102196 3.674869 6.999282 8.742207 2.829958 2.507060 2.453837 1.502782 1.422025 0.000000 5.378986 6.498173 4.820614 5.567356 2.385509 1.405454 3.763536 4.223830 2.547950 3.792139 0.000000 6.762839 7.867502 3.682162 4.168919 2.781342 2.438435 4.264951 5.025644 3.819015 4.922660 1.398622 0.000000 7.297168 7.715345 2.838844 4.840870 1.353229 2.366329 2.429675 3.609168 3.685559 4.171029 2.742825 2.404876 0.000000 7.626794 8.410710 2.409803 3.678584 2.401288 2.793658 3.736984 4.774626 4.267751 5.077052 2.410899 1.403149 1.393754 0.000000 2.442142 3.575888 7.518263 8.592656 3.705384 2.526471 4.161535 3.796166 1.408853 2.426931 3.049489 4.437666 4.869218 5.202229 0.000000 3.566294 2.438752 8.400587 10.122058 4.228560 3.807199 3.692369 2.518048 2.467820 1.404271 4.986692 6.215168 5.572140 6.464373 2.821783 0.000000 1.361470 2.271351 8.800856 9.964720 4.812638 3.776312 4.943836 4.251603 2.405745 2.748888 4.415402 5.807732 6.070633 6.527226 1.382498 2.397335 0.000000 2.270401 1.360290 9.181907 10.640842 5.020147 4.268808 4.762012 3.764419 2.793158 2.381086 5.203761 6.553681 6.359533 7.055692 2.408432 1.376000 1.372028 0.000000 4.722546 6.312520 6.131814 6.400248 3.777578 2.545338 5.025943 5.237805 3.041520 4.427958 1.501931 2.469433 4.239511 3.761103 2.823962 5.341064 4.089111 5.169556 0.000000 8.996940 9.814235 1.366743 2.396020 3.688350 4.198306 4.871938 5.998592 5.671935 6.438461 3.696213 2.426857 2.445124 1.404675 6.585784 7.834980 7.922460 8.458319 4.893353 0.000000 7.504688 8.878511 4.151485 3.652302 4.186683 3.735286 5.669883 6.394739 4.999563 6.198583 2.452057 1.405499 3.688694 2.423704 5.364430 7.426907 6.722665 7.617858 2.824398 2.784972 0.000000 9.555670 10.629700 2.375372 1.362293 4.832204 5.056365 6.133336 7.176651 6.516536 7.449993 4.205068 2.806667 3.715101 2.430925 7.232908 8.816351 8.604676 9.295786 5.076386 1.394800 2.413136 0.000000 8.888602 10.210327 3.649764 2.377329 5.031038 4.871473 6.466970 7.345541 6.235384 7.347619 3.722886 2.433300 4.196851 2.803297 6.709870 8.638049 8.078428 8.925270 4.217867 2.412595 1.395235 1.391701 0.000000 1.442095 1.442136 10.951932 12.109705 6.900439 5.929844 6.819594 5.916195 4.517129 4.485237 6.548749 7.945443 8.193269 8.690407 3.523301 3.516723 2.163827 2.162471 6.043784 10.086097 8.785880 10.748414 10.162092 0.000000 10.432745 11.014036 1.424082 3.360325 4.730067 5.642090 5.412899 6.817075 7.004571 7.523826 5.534910 4.479735 3.457816 3.243528 8.037245 8.897596 9.297486 9.672821 6.821019 2.378122 4.959854 3.207833 4.445041 11.421151 0.000000 11.703906 12.673886 3.370268 1.426265 6.775252 7.141173 7.939323 8.916772 8.589461 9.388498 6.345920 4.982920 5.561127 4.480741 9.382136 10.760181 10.727291 11.339095 7.178027 3.234730 4.454174 2.378157 3.215254 12.859468 4.232288 0.000000 7.351533 6.970647 4.699073 7.150769 2.116586 3.354284 1.094751 2.150793 3.845324 3.410420 4.491522 4.721721 2.512585 3.899664 5.228419 4.573485 6.004409 5.740941 5.864694 4.799454 6.092850 6.148872 6.696903 7.840682 5.033640 7.719888 0.000000 6.195977 5.976354 5.465082 7.661220 2.077207 2.880094 1.096801 2.186526 3.032817 2.749515 4.136390 4.677973 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10.911560 11.467350 7.249692 3.541042 4.661384 2.785878 3.548871 13.200707 4.353458 1.104168 7.708544 8.689993 8.369796 9.715069 5.741371 9.343799 11.453499 8.126594 6.733245 7.727433 5.427264 3.618826 13.674924 13.920220 4.796115 3.821567 5.269906 1.810037 0.000000 13.029575 13.927052 3.975306 2.067673 7.699464 8.257543 8.782666 9.842170 9.737702 10.469563 7.546900 6.130544 6.407486 5.441824 10.586834 11.883271 11.949300 12.537586 8.434822 4.065779 5.637460 3.329222 4.345204 14.258540 3.849396 1.098756 8.421987 9.331506 9.512618 10.662759 6.300225 10.298937 12.523839 9.383439 8.047068 8.769803 6.455528 4.314445 14.822998 14.885352 4.167841 3.013621 4.772529 1.812356 1.805905 0.000000 0.5778270 0.0915671 0.0821400 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= 282 282 282 282 283 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 19306 NPrTT= 99396 LenC2= 15732 LenP2D= 49231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 281 282 282 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1165.76811626872 -1165.77887923841 -0.010762969686 -1165.68967159443 0.089207643973 -1165.90262653720 -0.212954942765 -1166.00441106981 -0.101784532609 -1166.08373428243 -0.079323212624 -1166.08791851208 -0.004184229646 -1166.08938093657 -0.001462424490 -1166.08961535852 -0.000234421952 -1166.08969096604 -0.000075607519 -1166.08971120555 -0.000020239514 -1166.08971412735 -0.000002921799 -1166.08979408483 -0.000079957476 -1166.08981265656 -0.000018571726 -1166.08981171076 0.000000945793 -1166.08981280738 -0.000001096618 -1166.08981282518 -0.000000017801 -1166.08981282656 -0.000000001382 -1166.08981282660 -0.000000000038 -1166.08981282664 -0.000000000034 -1166.08981282668 -0.000000000040 -1166.08981283 21 1.162738091092e+03 -7.253766751096e+03 2.646429857464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 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. 4.10520213e-01 6.84952100e-01 3.16315363e-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 45 46 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003133142 -0.013605951 0.005704644 -0.010271254 0.005813847 -0.002044346 -0.001804873 0.016321890 -0.030744424 0.012672706 0.001672819 0.031677848 0.027639076 0.018200336 -0.002136616 -0.033338739 -0.023340652 -0.002535264 -0.001465286 0.004529014 -0.001591664 -0.003785225 -0.001764087 0.002805486 0.007163100 0.004034470 0.001341919 -0.001482907 0.004224780 -0.003620460 -0.017545685 -0.015853487 0.007909170 -0.003811468 -0.018708359 -0.003457361 -0.000893076 0.013997891 0.000808725 0.003761984 0.018366476 0.000766301 -0.012783946 -0.008339307 0.014094077 0.008545991 0.012136399 -0.002101323 0.049042124 -0.003332847 0.001035247 0.009900535 0.034342847 -0.014141043 -0.003910033 -0.007740416 -0.022252377 0.016453597 -0.001854400 0.005115138 0.024812726 -0.017459676 0.001911959 0.002291018 0.008927522 -0.005745299 -0.019949449 -0.017651202 -0.002424066 -0.071925322 -0.037651543 0.009301577 0.010944872 0.009355402 0.021927403 0.012807591 0.003502051 -0.019221543 0.005911396 0.001395854 0.000782616 -0.005628584 0.002991722 0.004265781 0.004529887 0.003625905 -0.006794219 -0.001707117 0.004082718 -0.000695346 0.005752101 0.003054221 -0.001257484 0.006173007 -0.003195948 -0.000105463 -0.002299972 0.004891964 -0.001261540 -0.011968432 0.002883985 0.006192973 0.014321661 0.000127787 0.002272324 -0.006489048 -0.001884348 0.003780763 -0.008769599 -0.001484990 -0.000183711 0.005001612 -0.002585084 0.000231836 -0.001379307 -0.002428682 -0.005384099 -0.001996644 0.001244263 0.005509597 0.001746925 0.003640437 -0.003224978 0.004132659 -0.004250843 0.004822757 -0.007294537 0.000139736 0.006914091 -0.002112227 0.006121496 -0.005112237 -0.001238312 -0.006270969 -0.006704747 0.003379614 -0.000223040 0.003567382 0.071925322 0.013086621 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1166.14310108698 -1166.14311124693 -0.000010159947 -1166.14311077291 0.000000474015 -1166.14311131477 -0.000000541864 -1166.14311131821 -0.000000003437 -1166.14311132015 -0.000000001934 -1166.14311132023 -0.000000000081 -1166.14311132021 0.000000000015 -1166.14311132 8 1.160629368791e+03 -7.173555123368e+03 2.608044127621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 402653184 MDV= 402467883 LenX= 402467883 LenY= 402377442 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.918006 -18.913390 -18.910269 -18.896849 -14.225382 -10.113887 -10.098952 -10.097735 -10.096588 -10.088789 -10.084486 -10.080269 -10.080223 -10.066249 -10.063320 -10.062355 -10.050683 -10.045211 -10.043291 -10.041634 -10.038937 -10.034038 -10.033673 -10.029796 -10.026045 -10.011693 -1.135638 -1.090412 -1.066831 -1.062862 -1.053070 -0.925824 -0.915328 -0.879088 -0.866413 -0.834618 -0.825289 -0.800497 -0.794097 -0.778098 -0.757330 -0.740570 -0.733414 -0.717931 -0.708924 -0.696217 -0.677212 -0.663778 -0.649942 -0.617224 -0.609585 -0.607185 -0.582548 -0.577743 -0.568979 -0.565422 -0.559777 -0.557163 -0.549646 -0.537208 -0.529268 -0.527150 -0.519717 -0.512921 -0.512077 -0.505075 -0.500469 -0.497917 -0.493234 -0.487265 -0.479262 -0.476103 -0.471173 -0.463500 -0.460479 -0.453919 -0.446528 -0.442256 -0.436628 -0.423349 -0.420636 -0.418548 -0.416646 -0.411408 -0.401238 -0.385118 -0.367974 -0.359841 -0.335388 -0.334421 -0.315331 -0.289852 -0.229463 -0.203828 -0.150669 -0.145142 -0.139575 -0.101883 -0.079182 -0.074236 -0.059354 -0.053525 -0.049614 -0.036721 -0.034071 -0.022072 -0.020706 -0.015485 -0.009284 -0.002612 0.005094 0.008655 0.011834 0.017445 0.024267 0.025438 0.035136 0.035219 0.037850 0.044528 0.046225 0.053021 0.055661 0.058761 0.060196 0.062462 0.070263 0.075960 0.078804 0.087118 0.089765 0.091343 0.092274 0.094303 0.104708 0.112363 0.115188 0.116549 0.124185 0.125738 0.132254 0.134124 0.139234 0.141796 0.147393 0.153860 0.156189 0.159413 0.165156 0.171515 0.178712 0.182068 0.187212 0.193304 0.200095 0.202608 0.206202 0.210773 0.214696 0.219953 0.223733 0.231721 0.234139 0.243326 0.246675 0.253660 0.255379 0.258452 0.264092 0.269680 0.271553 0.276252 0.283006 0.286776 0.294286 0.300227 0.303849 0.304966 0.306450 0.316209 0.324557 0.331990 0.335893 0.347304 0.363739 0.369026 0.374230 0.381190 0.387298 0.391020 0.409717 0.413084 0.418761 0.423720 0.431499 0.445302 0.456289 0.467705 0.477203 0.489515 0.495891 0.508929 0.512075 0.513406 0.528045 0.541171 0.550503 0.569758 0.585566 0.609884 0.623074 0.639019 0.661010 0.667529 0.674980 0.686062 0.701106 0.710898 0.715531 0.728737 0.732433 0.738481 0.746306 0.761636 0.773974 0.792592 0.793572 0.808715 0.812274 0.820837 0.826903 0.839119 0.861387 0.863787 0.883645 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0.22702 1.17436 0.81389 0.76976 0.33926 0.91120 0.82356 0.83665 -0.05787 0.06221 0.16765 1.17439 0.81388 0.77584 0.32269 0.76174 0.93965 0.85870 -0.01100 0.02374 0.14355 1.17415 0.81427 0.71940 0.76587 0.94590 0.87206 0.92842 0.23632 0.16060 0.21574 1.17437 0.81376 0.76269 0.37361 0.91084 0.80382 0.83272 0.02404 0.03946 0.20605 1.17433 0.81400 0.74911 0.57845 0.91818 0.94025 0.76926 0.08277 0.13253 0.23984 1.17440 0.81392 0.76593 0.34786 0.78001 0.94594 0.81942 -0.02094 -0.03614 0.20757 1.17442 0.81394 0.75791 0.58555 0.94310 0.93270 0.72481 0.07453 0.12188 0.21296 1.17464 0.81395 0.78094 0.63253 0.78883 0.74078 0.95620 0.04958 0.08585 0.18004 1.17438 0.81428 0.74928 0.71153 0.86541 0.98044 0.77685 0.14819 0.19855 0.10983 1.17438 0.81430 0.74877 0.70696 0.90362 0.90923 0.81128 0.17199 0.15655 0.13039 0.51301 0.23737 0.50783 0.21248 0.50679 0.23983 0.50892 0.22190 0.50572 0.18903 0.51223 0.19472 0.50857 0.21192 0.50849 0.20772 0.50786 0.23477 0.50454 0.24419 0.51380 0.21796 0.50682 0.21607 0.51165 0.22705 0.51171 0.22691 0.51140 0.23441 0.50903 0.21708 0.51144 0.24903 0.51139 0.23660 0.51131 0.24627 0.51111 0.22987 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.248815 -0.238218 -0.299497 -0.282079 -0.134369 0.166510 -0.398617 -0.600574 0.205107 0.417582 0.160222 0.312432 -0.377933 0.264982 -0.474426 -0.567492 0.159322 0.196838 -0.832725 0.058642 -0.398738 0.202032 -0.341804 -0.203350 -0.528734 -0.527463 0.249622 0.279687 0.253377 0.269174 0.305250 0.293046 0.279508 0.283786 0.257369 0.251263 0.268241 0.277106 0.261296 0.261380 0.254185 0.273892 0.239531 0.252013 0.242423 0.259018 1.00000 8.47895730e-01 9.05663411e-01 -7.02573181e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1551 2.3020 -0.1786 3.1584 -60.0285 -118.2615 -144.8347 7.8072 -3.4632 2.5474 47.6798 -10.5533 -37.1265 7.8072 -3.4632 2.5474 34.9226 25.9889 -8.9488 9.3562 -6.8514 11.9921 8.3766 14.7901 -10.7253 32.5906 -9383.7270 -1864.7814 -475.7188 768.6134 -501.5834 -151.7997 47.9585 -2.0639 55.1832 -2345.2643 -2169.5556 -422.6548 108.5057 78.2040 5.4431 0 -1166.1431113 5.275E-9 2.446E-5 35.448728,-7.8461044,-27.6026236,5.8044705,-2.5748314,1.8939024 C01 [X(C21H20N1O4)] 0.781792 0.917363 -0.1443329 @ 0.000029112 -0.000029967 0.000031420 0.000011826 0.000014572 -0.000003475 0.000085582 0.000020897 0.000084234 0.000046755 0.000005508 -0.000022953 0.000049315 0.000010591 0.000021368 0.000005435 -0.000035055 -0.000006847 -0.000023946 0.000022369 -0.000013111 0.000006354 -0.000023364 -0.000007883 -0.000013594 0.000029218 -0.000001505 0.000037529 -0.000017874 -0.000001544 0.000020250 0.000023373 0.000006840 0.000004864 0.000005152 -0.000008795 -0.000057043 0.000009923 -0.000004137 0.000027178 -0.000020949 -0.000002375 -0.000016742 -0.000016063 0.000012417 -0.000038221 -0.000015768 0.000013628 0.000018669 0.000017374 -0.000017881 0.000004700 -0.000001284 -0.000008543 0.000004455 -0.000002166 -0.000016696 -0.000020745 0.000000511 0.000009008 -0.000001419 0.000011788 0.000002172 -0.000082608 -0.000027913 0.000007981 0.000039626 0.000012019 0.000006487 -0.000059080 -0.000001949 -0.000001779 -0.000102090 -0.000030234 -0.000120877 -0.000019814 -0.000007187 0.000017649 0.000001139 -0.000004208 -0.000004297 0.000003303 -0.000004108 -0.000004679 -0.000006217 0.000005825 0.000004881 -0.000002405 0.000002441 0.000002610 0.000005974 -0.000001649 0.000001585 0.000014988 -0.000004882 -0.000011730 0.000005544 -0.000004494 -0.000003028 -0.000001142 0.000003237 0.000005167 -0.000021644 0.000002525 0.000013782 -0.000007148 -0.000002781 0.000000213 0.000002914 0.000005195 0.000002118 -0.000002092 0.000008509 -0.000004636 0.000014200 0.000001014 -0.000001930 0.000012878 -0.000002966 -0.000005603 0.000004639 0.000008087 0.000014323 0.000005392 0.000017902 0.000008574 0.000010354 0.000003612 0.000003563 -0.000000322 0.000003397 0.000002123 0.000003704 0.000004414 0.000004960 -0.000000408 0.000005402 -0.000002797 330.22899999999976 AuxInfo=1/0/N:19,26,25,21,23,8,7,16,15,13,24,11,10,12,9,14,22,18,17,6,20,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOONC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8s9;s6;s11;s5;s12s13;s9;s10;s1s15;s2s16s17;s11;s3s14;s12;s4s20;s21s22;s1s2;s3;s4;s7;s7;s8;s8;s13;s15;s16;s19;s19;s19;s21;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000148262 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C21H20NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.22899999999976 1 1 AuxInfo=1/0/N:19,26,25,21,23,8,7,16,15,13,24,11,10,12,9,14,22,18,17,6,20,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOONC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8s9;s6;s11;s5;s12s13;s9;s10;s1s15;s2s16s17;s11;s3s14;s12;s4s20;s21s22;s1s2;s3;s4;s7;s7;s8;s8;s13;s15;s16;s19;s19;s19;s21;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21289.inp" -scrdir="/scratch/" chk=000148262-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 000148262 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000226 0.000042 0.036617 0.011599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.636908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2238.7384920239 300 704 300 92 92 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 46 46 46 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 0 330.22899999999976 AuxInfo=1/0/N:19,26,25,21,23,8,7,16,15,13,24,11,10,12,9,14,22,18,17,6,20,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOONC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8s9;s6;s11;s5;s12s13;s9;s10;s1s15;s2s16s17;s11;s3s14;s12;s4s20;s21s22;s1s2;s3;s4;s7;s7;s8;s8;s13;s15;s16;s19;s19;s19;s21;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402525 0.000000 9.984700 10.567342 0.000000 11.124311 12.181502 2.971257 0.000000 6.159841 6.455265 4.131943 6.152213 0.000000 5.038659 5.672557 5.066626 6.533001 1.419374 0.000000 6.283760 6.047864 5.002761 7.397354 1.504985 2.515257 0.000000 5.697213 5.058636 6.260018 8.472554 2.483482 2.853469 1.534857 0.000000 3.765120 4.191673 6.464161 8.007267 2.463747 1.481515 2.799417 2.518126 0.000000 4.183844 3.745287 7.001665 8.891453 2.886133 2.513201 2.464535 1.517918 1.431328 0.000000 5.529514 6.581477 4.910253 5.718257 2.429335 1.418212 3.802724 4.184039 2.583531 3.797597 0.000000 6.913094 7.979966 3.762365 4.274884 2.805493 2.478023 4.309765 5.022925 3.877176 4.967733 1.444272 0.000000 7.376104 7.802632 2.777104 4.940287 1.356040 2.438574 2.459013 3.639196 3.739067 4.231276 2.822239 2.453810 0.000000 7.744246 8.521284 2.415713 3.765207 2.410653 2.861447 3.775136 4.798589 4.333644 5.142222 2.496155 1.449817 1.408141 0.000000 2.508831 3.632536 7.502373 8.729484 3.728569 2.536626 4.142205 3.842679 1.434247 2.479574 3.121955 4.504692 4.898405 5.253141 0.000000 3.641257 2.509842 8.402167 10.287701 4.284763 3.824935 3.687154 2.557306 2.484106 1.416506 5.014669 6.281486 5.633671 6.541352 2.884954 0.000000 1.407615 2.315451 8.780790 10.111048 4.839049 3.784698 4.914675 4.304533 2.415857 2.791015 4.477925 5.879580 6.102026 6.584206 1.390072 2.454997 0.000000 2.318993 1.398830 9.179398 10.810770 5.067210 4.287435 4.743070 3.812937 2.806711 2.404613 5.255965 6.634120 6.413039 7.133332 2.454478 1.397566 1.415396 0.000000 5.037149 6.417459 6.265092 6.580103 3.834964 2.565346 5.065026 5.119410 3.098128 4.387038 1.516978 2.541211 4.330906 3.868680 3.042937 5.332280 4.255977 5.243357 0.000000 9.140886 9.954000 1.396520 2.474849 3.719213 4.301574 4.925250 6.051350 5.770593 6.534820 3.827193 2.521967 2.469665 1.440821 6.665744 7.941996 8.008063 8.566015 5.059038 0.000000 7.726763 9.046412 4.259985 3.712154 4.234606 3.806411 5.738655 6.420135 5.101304 6.281556 2.528957 1.430720 3.744260 2.464004 5.487841 7.538502 6.854802 7.753627 2.953370 2.865764 0.000000 9.742573 10.790980 2.482593 1.397481 4.866242 5.152648 6.191880 7.214950 6.622843 7.544377 4.323599 2.880636 3.744402 2.455971 7.337933 8.930279 8.718174 9.423317 5.240936 1.411030 2.474177 0.000000 9.081674 10.358969 3.762619 2.411709 5.047810 4.929010 6.508932 7.354341 6.317055 7.414159 3.793493 2.452508 4.216970 2.809139 6.804704 8.731487 8.184832 9.040151 4.345687 2.451369 1.396472 1.429787 0.000000 1.491651 1.497501 11.068464 12.405191 7.073265 6.088689 6.920742 6.112684 4.674749 4.661028 6.758273 8.168680 8.368922 8.896841 3.677499 3.684979 2.314122 2.313115 6.340279 10.318924 9.070216 11.013959 10.423109 0.000000 10.914958 11.593857 1.494573 3.093914 5.269541 6.198762 6.049855 7.433397 7.556932 8.136448 6.026115 4.835852 3.965185 3.594173 8.496478 9.505967 9.775227 10.230268 7.351874 2.464027 5.139443 3.098523 4.427077 12.031924 0.000000 12.031453 12.881689 3.171584 1.491394 6.682550 7.222031 7.790176 8.799231 8.698618 9.415945 6.527599 5.134330 5.416355 4.440868 9.575828 10.827496 10.928342 11.491387 7.442541 3.120470 4.737390 2.456065 3.540226 13.237949 3.410114 0.000000 7.376980 7.025449 4.606377 7.248118 2.116203 3.387119 1.101305 2.200285 3.862741 3.448580 4.518373 4.746328 2.510391 3.909709 5.229346 4.602488 6.002668 5.754680 5.872532 4.816273 6.134865 6.168834 6.708332 7.970241 5.634483 7.464848 0.000000 6.044746 5.840042 5.449535 7.866724 2.126192 2.938095 1.105669 2.180667 2.977336 2.693190 4.246736 4.793555 3.030617 4.291097 4.093644 3.698027 4.763341 4.614805 5.466855 5.408450 6.196364 6.672964 6.976903 6.654494 6.288762 8.386542 1.797883 0.000000 6.259045 5.639010 6.171685 8.259824 2.746470 3.082881 2.178472 1.107852 2.999748 2.188733 4.197177 4.948783 3.703768 4.742610 4.345961 3.184528 4.871332 4.410884 5.069295 5.935711 6.279780 7.034871 7.171830 6.689734 7.474354 8.447149 2.530987 3.097569 0.000000 6.150117 5.106636 6.989524 9.379538 3.436146 3.915378 2.162415 1.102923 3.422474 2.172683 5.272873 6.086823 4.501098 5.756797 4.613617 2.676601 4.821566 4.046925 6.188779 6.938152 7.495485 8.165369 8.389474 6.329764 8.095829 9.640986 2.526745 2.518122 1.778832 0.000000 8.221990 8.447122 2.427219 5.095518 2.102753 3.408295 2.610400 3.925700 4.564119 4.806465 3.911889 3.454560 1.091528 2.176626 5.795187 6.165464 6.916188 7.080046 5.417792 2.705468 4.635390 4.105402 4.871845 9.124913 3.532377 5.372790 2.202699 3.139866 3.993806 4.589282 0.000000 2.800847 4.469520 7.449318 8.356634 4.084270 2.798002 4.782689 4.724903 2.215550 3.479418 2.919811 4.207323 5.058404 5.144278 1.090195 3.973286 2.155555 3.437914 2.585001 6.484511 4.976565 6.987116 6.307863 4.198772 8.355796 9.328507 5.837880 4.704122 5.177485 5.568165 6.033569 0.000000 4.492376 2.824130 8.970665 11.026963 4.944351 4.705592 4.075740 2.797021 3.479201 2.193674 5.952081 7.154235 6.252341 7.279898 3.977474 1.092812 3.449028 2.175015 6.337849 8.637646 8.452640 9.699015 9.596740 4.226756 10.082395 11.467413 4.819777 4.099840 3.360516 2.488183 6.640959 5.065194 0.000000 4.267699 5.528809 7.044636 7.581692 4.075171 2.703207 5.062841 4.800047 2.713901 3.868899 2.181066 3.450982 4.839633 4.640631 2.492294 4.611589 3.495817 4.422457 1.098943 5.926358 4.016368 6.228224 5.398112 5.474187 8.196963 8.361216 5.952584 5.467577 4.744331 5.809578 5.893485 2.278227 5.607441 0.000000 5.963036 7.297297 6.354145 6.287927 4.473789 3.364147 5.767322 5.796670 4.037261 5.214392 2.157800 2.703981 4.754002 4.075405 4.082921 6.179596 5.225690 6.149088 1.103471 5.077848 2.706392 5.033048 4.007592 7.226860 7.485803 7.067410 6.458488 6.299767 5.558698 6.881847 5.810676 3.655397 7.132340 1.776279 0.000000 4.907856 6.632342 6.714934 6.813786 4.477770 3.211950 5.709679 5.879240 3.622416 5.013023 2.191429 3.003724 4.928869 4.368968 3.198107 5.853884 4.368298 5.555153 1.106760 5.466080 3.142252 5.520243 4.500588 6.325819 7.636585 7.844180 6.564693 5.933381 5.975064 6.918086 6.015918 2.391281 6.914255 1.782557 1.777595 0.000000 7.443341 8.958760 5.351459 4.563246 4.909081 4.191769 6.398765 6.914683 5.287976 6.561435 2.788453 2.196365 4.642160 3.465373 5.417674 7.705899 6.726571 7.744449 2.613966 3.956878 1.091921 3.452464 2.151735 8.829656 6.193509 5.608617 6.917036 6.823186 6.775650 8.010233 5.603578 4.772558 8.675560 3.678698 2.194330 2.591721 0.000000 9.804205 11.211748 4.632189 2.573228 6.124996 5.920659 7.595118 8.405886 7.260845 8.406375 4.696685 3.452687 5.311224 3.903284 7.633785 9.692776 8.998687 9.925435 5.001737 3.420802 2.173513 2.157258 1.094783 11.183815 5.114992 3.704825 7.801309 8.052102 8.196320 9.452972 5.943479 7.047219 10.583425 6.064730 4.521929 5.033830 2.493262 0.000000 2.126414 2.125999 11.777778 12.980640 7.794637 6.729290 7.706828 6.784873 5.345742 5.340764 7.281026 8.713787 9.081847 9.538247 4.334580 4.348172 3.032406 3.030106 6.678713 10.964540 9.532504 11.587633 10.912710 1.101729 12.802166 13.789938 8.746745 7.547700 7.228757 7.023277 9.878550 4.791834 4.822093 5.729580 7.456339 6.683172 9.201059 11.621979 0.000000 2.126410 2.125373 11.604535 13.002068 7.658760 6.753038 7.431373 6.740282 5.359132 5.333893 7.463734 8.830939 8.939206 9.503054 4.345523 4.338899 3.045674 3.040033 7.122468 10.902072 9.739217 11.624166 11.065558 1.101445 12.473663 13.888717 8.471228 7.014119 7.432212 6.870792 9.650235 4.782214 4.796409 6.340191 8.064087 7.003441 9.518916 11.829107 1.843431 0.000000 11.644435 12.146943 2.070633 3.900836 5.800362 6.879373 6.365253 7.747757 8.187923 8.610792 6.852926 5.729060 4.514865 4.390792 9.223109 9.960665 10.453193 10.789783 8.233847 3.332070 6.127205 4.042640 5.422239 12.687111 1.098753 3.852424 5.777337 6.614338 7.766885 8.297080 3.845512 9.176819 10.439513 9.019883 8.374026 8.587994 7.199435 6.101636 13.477695 13.119229 0.000000 11.481394 12.318789 2.153279 2.371087 6.030476 6.805926 6.956555 8.293949 8.216970 8.912417 6.418922 5.100573 4.716133 4.050825 9.069657 10.297690 10.395158 10.950332 7.615999 2.720574 5.095024 2.813793 4.131912 12.670243 1.102133 2.776143 6.606710 7.223964 8.280238 9.022497 4.442511 8.822582 10.930878 8.542881 7.631860 7.833635 6.094348 4.612016 13.402418 13.132105 1.813988 0.000000 10.437177 11.178317 2.129556 3.729322 5.089356 5.982952 5.826821 7.288834 7.258143 7.880065 5.891539 4.816899 3.911214 3.649846 8.104223 9.201297 9.354307 9.850098 7.226939 2.813900 5.205796 3.524347 4.661515 11.558953 1.104174 4.343657 5.519785 5.877714 7.490095 7.929271 3.545336 7.927625 9.808237 8.062293 7.502688 7.395510 6.211585 5.384666 12.382081 11.918973 1.809779 1.807520 0.000000 11.895605 12.563385 2.492648 2.156302 6.217368 6.946916 7.173590 8.220191 8.402236 8.981036 6.458356 5.132551 4.909159 4.178335 9.400623 10.394602 10.718754 11.164921 7.537846 2.868371 5.043227 2.738957 4.027496 13.029933 2.832564 1.104001 6.725400 7.783212 7.874593 8.984388 4.676020 9.265841 10.957873 8.387611 7.268213 8.024209 6.018949 4.439063 13.624475 13.666125 3.061109 2.494239 3.879353 0.000000 12.006924 12.845908 3.820165 2.129500 6.843572 7.259961 7.990569 8.839402 8.711282 9.423731 6.479665 5.151404 5.673562 4.657474 9.577468 10.815317 10.911561 11.467351 7.249692 3.541042 4.661384 2.785879 3.548871 13.200707 4.353459 1.104168 7.708545 8.689994 8.369796 9.715070 5.741371 9.343799 11.453499 8.126595 6.733245 7.727433 5.427264 3.618826 13.674924 13.920220 4.796115 3.821568 5.269906 1.810037 0.000000 13.029574 13.927052 3.975305 2.067672 7.699464 8.257542 8.782665 9.842169 9.737702 10.469563 7.546900 6.130543 6.407486 5.441823 10.586834 11.883271 11.949300 12.537586 8.434822 4.065778 5.637459 3.329222 4.345203 14.258539 3.849396 1.098755 8.421986 9.331506 9.512617 10.662759 6.300225 10.298936 12.523839 9.383439 8.047067 8.769802 6.455528 4.314445 14.822997 14.885352 4.167841 3.013621 4.772529 1.812357 1.805905 0.000000 C21H20NO4(1+) 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 0 330.22899999999976 AuxInfo=1/0/N:19,26,25,21,23,8,7,16,15,13,24,11,10,12,9,14,22,18,17,6,20,5,4,3,2,1/CRV:4.3,5.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3/rA:46OOOONC3CCC3C3C3C3C3C3C3C3C3C3CC3C3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s6;s8s9;s6;s11;s5;s12s13;s9;s10;s1s15;s2s16s17;s11;s3s14;s12;s4s20;s21s22;s1s2;s3;s4;s7;s7;s8;s8;s13;s15;s16;s19;s19;s19;s21;s23;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5778270 0.0915671 0.0821400 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= 19306 NPrTT= 99396 LenC2= 15732 LenP2D= 49231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.54D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 280 281 281 282 283 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1165.85097759731 -1165.93441146440 -0.083433867090 -1165.97170063535 -0.037289170954 -1164.99273069534 0.978969940008 -1166.04016265114 -1.047431955797 -1166.08034466949 -0.040182018355 -1166.12638001267 -0.046035343173 -1166.14196234688 -0.015582334214 -1166.14275930829 -0.000796961406 -1166.14296042788 -0.000201119590 -1166.14297895208 -0.000018524199 -1166.14308709917 -0.000108147093 -1166.14309894078 -0.000011841606 -1166.14309371454 0.000005226231 -1166.14310052718 -0.000006812640 -1166.14310075430 -0.000000227110 -1166.14310076174 -0.000000007448 -1166.14310076212 -0.000000000377 -1166.14310076221 -0.000000000093 -1166.14310076227 -0.000000000054 -1166.14310076 20 1.160629457199e+03 -7.173555276940e+03 2.608044226955e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 402653184 MDV= 402467387 LenX= 402467387 LenY= 402376946 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652420 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= 700000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.91D-14 1.00D-09 XBig12= 1.80D+03 2.87D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.91D-14 1.00D-09 XBig12= 3.45D+02 2.35D+00. 138 vectors produced by pass 2 Test12= 1.91D-14 1.00D-09 XBig12= 1.61D+00 1.11D-01. 138 vectors produced by pass 3 Test12= 1.91D-14 1.00D-09 XBig12= 9.30D-04 2.25D-03. 100 vectors produced by pass 4 Test12= 1.91D-14 1.00D-09 XBig12= 1.18D-07 2.49D-05. 13 vectors produced by pass 5 Test12= 1.91D-14 1.00D-09 XBig12= 1.33D-11 2.21D-07. 3 vectors produced by pass 6 Test12= 1.91D-14 1.00D-09 XBig12= 3.70D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 668 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 505.372 -10.188 247.006 -0.790 -2.628 133.112 952.354 -57.775 560.747 9.836 -20.326 226.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8908.400S 2017-07-23T06:30:23.000+02:00 -18.91801 -18.91339 -18.91027 -18.89685 -14.22538 -10.11389 -10.09895 -10.09773 -10.09659 -10.08878 -10.08449 -10.08027 -10.08022 -10.06624 -10.06332 -10.06235 -10.05068 -10.04521 -10.04329 -10.04164 -10.03893 -10.03403 -10.03368 -10.02980 -10.02605 -10.01169 -1.13564 -1.09041 -1.06683 -1.06286 -1.05307 -0.92582 -0.91533 -0.87909 -0.86641 -0.83462 -0.82529 -0.80050 -0.79410 -0.77810 -0.75733 -0.74057 -0.73341 -0.71793 -0.70892 -0.69622 -0.67721 -0.66378 -0.64994 -0.61722 -0.60958 -0.60718 -0.58255 -0.57774 -0.56898 -0.56542 -0.55978 -0.55716 -0.54965 -0.53721 -0.52927 -0.52715 -0.51972 -0.51292 -0.51208 -0.50507 -0.50047 -0.49792 -0.49323 -0.48726 -0.47926 -0.47610 -0.47117 -0.46350 -0.46048 -0.45392 -0.44653 -0.44225 -0.43663 -0.42335 -0.42064 -0.41855 -0.41665 -0.41141 -0.40124 -0.38512 -0.36797 -0.35984 -0.33539 -0.33442 -0.31533 -0.28985 -0.22946 -0.20383 -0.15067 -0.14514 -0.13957 -0.10188 -0.07918 -0.07424 -0.05935 -0.05352 -0.04961 -0.03672 -0.03407 -0.02207 -0.02071 -0.01548 -0.00928 -0.00261 0.00509 0.00865 0.01184 0.01745 0.02427 0.02544 0.03514 0.03522 0.03785 0.04453 0.04622 0.05302 0.05566 0.05876 0.06020 0.06246 0.07027 0.07596 0.07881 0.08713 0.08977 0.09135 0.09228 0.09431 0.10471 0.11236 0.11519 0.11654 0.12420 0.12574 0.13227 0.13412 0.13924 0.14179 0.14740 0.15386 0.15619 0.15941 0.16516 0.17153 0.17871 0.18207 0.18721 0.19331 0.20009 0.20262 0.20620 0.21079 0.21471 0.21996 0.22374 0.23172 0.23414 0.24334 0.24669 0.25366 0.25539 0.25846 0.26411 0.26969 0.27156 0.27626 0.28300 0.28679 0.29429 0.30023 0.30386 0.30497 0.30645 0.31622 0.32456 0.33199 0.33589 0.34730 0.36375 0.36903 0.37422 0.38118 0.38730 0.39102 0.40972 0.41308 0.41877 0.42374 0.43149 0.44532 0.45630 0.46771 0.47721 0.48949 0.49589 0.50893 0.51208 0.51342 0.52806 0.54119 0.55049 0.56975 0.58556 0.60988 0.62309 0.63901 0.66100 0.66752 0.67498 0.68607 0.70110 0.71090 0.71554 0.72875 0.73243 0.73849 0.74630 0.76164 0.77397 0.79260 0.79356 0.80873 0.81227 0.82084 0.82691 0.83912 0.86139 0.86379 0.88365 0.89050 0.89982 0.90394 0.90998 0.93223 0.94847 0.96206 0.96720 0.98222 0.98945 0.99478 0.99816 1.00882 1.01834 1.02081 1.03157 1.03827 1.04731 1.06955 1.07700 1.08304 1.09798 1.10561 1.12089 1.12596 1.13579 1.15768 1.16626 1.21742 1.22228 1.25228 1.26546 1.31654 1.34560 1.40010 1.60935 1.64774 1.65139 1.67270 22.14015 22.27955 22.35641 22.37336 22.40187 22.41974 22.42763 22.43417 22.44954 22.45711 22.48673 22.51843 22.52287 22.53581 22.55076 22.59279 22.60184 22.60891 22.64050 22.67551 22.68258 31.35174 41.42561 41.42966 41.44659 41.45144 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 O O O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.248822 -0.238223 -0.299514 -0.282095 -0.134338 0.166421 -0.398425 -0.600631 0.205349 0.417352 0.160225 0.312588 -0.377956 0.265004 -0.474410 -0.567503 0.159328 0.196836 -0.832733 0.058624 -0.398847 0.202053 -0.341821 -0.203350 -0.528728 -0.527469 0.249592 0.279648 0.253409 0.269179 0.305256 0.293029 0.279509 0.283782 0.257370 0.251256 0.268235 0.277102 0.261294 0.261381 0.254184 0.273880 0.239537 0.252002 0.242422 0.259019 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N C C C C C C C C C C C C C C C C C C C C C -0.248822 -0.238223 -0.299514 -0.282095 -0.134338 0.166421 0.130816 -0.078043 0.205349 0.417352 0.160225 0.312588 -0.072700 0.265004 -0.181380 -0.287994 0.159328 0.196836 -0.040325 0.058624 -0.130612 0.202053 -0.064719 0.319325 0.238872 0.225974 1.00000 7.97755391e-01 9.09777000e-01 -9.61883171e-02 5.05371648e+02 -1.01879032e+01 2.47005779e+02 -7.89848733e-01 -2.62772075e+00 1.33111975e+02 -6.8925 -0.6869 -0.0006 0.0004 0.0005 3.9461 27.9079 48.2002 64.0792 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7842 48.1989 64.0459 70.4125 79.3478 89.7005 114.1912 125.9713 146.6975 150.5294 156.6481 167.1325 172.9201 203.6232 223.4586 237.2376 247.5193 254.0439 270.3908 300.4443 313.7908 343.6548 360.6778 367.3194 389.3091 401.2286 412.2286 424.7033 451.4302 473.3484 488.5245 523.4615 538.0857 548.4811 568.9683 579.7307 607.4090 637.0157 654.4924 679.7347 686.3451 714.5925 724.2883 729.1473 745.3983 752.2054 788.3059 797.0292 824.0525 837.9369 842.9562 874.2274 889.5326 893.7536 910.7201 931.7618 941.8449 966.7316 978.5471 980.2080 983.3486 1006.5328 1038.6176 1048.5625 1054.9574 1062.2442 1069.6289 1110.6361 1112.6838 1115.8981 1120.4882 1148.1284 1153.0122 1163.0588 1168.0637 1186.0584 1197.3555 1210.1748 1227.8051 1243.3810 1250.8185 1270.8390 1296.2737 1329.1059 1342.6043 1344.4698 1362.4409 1375.1067 1381.3714 1404.6366 1408.1898 1422.7327 1433.9526 1437.9150 1444.3693 1455.7823 1457.5358 1459.2598 1463.9216 1465.7815 1470.9433 1475.1597 1480.4284 1488.0373 1488.6072 1499.0238 1501.4708 1546.2178 1582.6736 1602.7525 1608.4035 1622.0320 2989.4023 2992.7442 2992.8896 2998.5772 3018.0338 3039.9077 3069.2009 3076.5318 3093.7022 3102.5750 3103.6956 3122.3842 3128.3410 3146.9558 3150.4894 3162.7703 3176.5221 3187.3885 3191.3019 3201.6714 5.0150 4.1273 3.3696 3.2030 3.9120 4.3280 3.9583 1.6972 3.7298 1.3270 3.0456 2.5166 1.6234 4.1252 3.6978 1.4699 4.2412 3.8719 5.4525 3.6988 4.2595 3.0140 6.0057 3.7904 3.9788 4.9475 3.8663 5.1235 4.6885 4.1505 3.8806 4.8464 4.0100 4.9193 4.7787 4.0147 4.9596 5.2566 5.0791 7.0128 6.5414 5.5324 5.7939 4.5239 3.9265 6.0397 5.3320 5.4752 8.0236 2.6874 2.2238 1.4043 1.5590 2.0706 5.9538 1.4514 4.6673 5.3341 2.5985 1.5032 3.4811 2.7245 1.5112 2.2571 2.2084 1.4492 3.0281 1.6342 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