Gaussian 09 GINC-KIMIK2032 CBGUSER 000176553 EM64L-G09RevD.01 20-Sep-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 343.20736099999976 0 1 AuxInfo=1/0/N:18,19,10,11,26,24,25,20,21,22,23,12,13,16,17,14,15,6,7,5,8,9,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,26.4/rA:49P4OOO1C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s6;s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s13;s14s20;s15s21;s16;s17;s24s25;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17180.inp" -scrdir="/scratch/" chk=000176553.chk nprocshared=4 mem=7500MB #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 000176553 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 31 16 16 16 12 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 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 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 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 R51 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 26 2 3 4 5 8 9 16 17 8 10 12 9 11 13 14 15 18 27 28 19 29 30 20 31 21 32 22 33 23 34 24 35 25 36 37 38 39 40 41 42 22 43 23 44 45 46 26 47 26 48 49 1.6263 1.6225 1.5068 1.7655 1.3625 1.3689 1.3954 1.3954 1.395 1.4931 1.3949 1.3917 1.4931 1.3948 1.395 1.3918 1.5259 1.0976 1.0969 1.526 1.0967 1.0976 1.3949 1.0868 1.3949 1.0868 1.395 1.0835 1.3949 1.0832 1.3948 1.086 1.395 1.0862 1.0952 1.0945 1.0952 1.0952 1.0945 1.0952 1.3947 1.086 1.3946 1.0861 1.0861 1.0861 1.3948 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 16 8 8 10 9 9 11 2 2 6 3 3 7 6 6 6 18 18 27 7 7 7 19 19 29 6 6 20 7 7 21 8 8 22 9 9 23 5 5 24 5 5 25 10 10 10 37 37 38 11 11 11 40 40 41 12 12 22 13 13 23 14 14 20 15 15 21 16 16 26 17 17 26 24 24 25 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 8 9 16 17 17 10 12 12 11 13 13 6 14 14 7 15 15 18 27 28 27 28 28 19 29 30 29 30 30 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 37 38 39 38 39 39 40 41 42 41 42 42 22 43 43 23 44 44 20 45 45 21 46 46 26 47 47 26 48 48 25 49 49 100.0294 112.0599 105.8352 112.1479 105.904 118.9712 125.6706 125.4903 120.0472 120.0151 119.9377 120.7327 119.9956 119.2717 120.9608 119.7698 119.2693 120.7694 119.2341 119.9965 120.5432 119.0089 120.448 112.3001 109.7619 110.6137 109.1218 109.6053 105.1844 112.2944 110.6046 109.7672 109.6081 109.1257 105.1883 120.0054 120.7795 119.215 120.0038 120.7866 119.2095 119.9988 122.2867 117.7122 119.7758 122.4918 117.7302 120.0307 120.4799 119.4894 120.0205 120.4498 119.5297 111.2109 110.1682 111.2374 108.0843 107.9138 108.1049 111.2379 110.1683 111.21 108.0997 107.9187 108.0849 119.9978 120.012 119.9902 120.0038 120.0022 119.994 120.0059 120.0228 119.9712 119.9988 120.0273 119.9737 120.0061 119.9973 119.9966 120.0078 119.9894 120.0028 119.9973 120.001 120.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 17 17 1 1 16 16 10 10 12 12 8 8 8 12 12 12 8 8 10 10 11 11 13 13 9 9 9 13 13 13 9 9 11 11 2 2 6 6 3 3 7 7 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 5 5 35 35 5 5 36 36 12 12 43 43 13 13 44 44 16 16 47 47 17 17 48 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 24 24 24 24 25 25 25 25 2 2 2 3 3 3 5 5 5 5 5 5 8 8 9 9 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 8 8 8 9 9 9 16 17 16 17 16 17 6 14 7 15 24 35 24 35 25 36 25 36 2 14 2 14 18 27 28 18 27 28 20 31 20 31 3 15 3 15 19 29 30 19 29 30 21 32 21 32 22 33 22 33 23 34 23 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 26 47 26 47 26 48 26 48 14 45 14 45 15 46 15 46 25 49 25 49 24 49 24 49 -169.8395 71.1638 -59.9981 169.7816 -71.2862 59.9945 127.1023 -52.9266 -127.2903 52.6808 -0.002 179.9692 150.0048 -30.0004 -149.9926 30.0106 179.9806 -0.0237 0.0094 -179.9949 -179.9758 0.0234 -0.0047 179.9946 -0.0068 179.9985 179.9828 -0.0119 89.9922 -148.4361 -32.8101 -89.9975 31.5742 147.2002 -0.0012 -179.8647 179.9886 0.125 0.0005 179.9973 179.9885 -0.0148 -90.009 32.786 148.4146 90.0029 -147.202 -31.5734 0.0052 179.8787 179.9933 -0.1331 -179.9784 -0.5461 0.0164 179.4487 -179.9755 0.5773 0.0277 -179.4195 -60.5544 179.6262 59.7637 177.5089 57.6895 -62.173 62.8147 -57.0048 -176.8673 -59.7795 -179.6357 60.5445 176.8653 57.009 -62.8108 62.1628 -57.6935 -177.5133 0.0097 -179.939 179.8754 -0.0733 -0.0087 179.9435 -179.8842 0.0679 -0.0078 179.8745 -179.4657 0.4166 -0.031 -179.8872 179.4422 -0.4139 -0.0142 -180.0 179.99 0.0043 0.0047 179.9994 -179.9945 0.0001 -0.0052 -179.8876 179.9436 0.0612 0.0216 179.8778 -179.9305 -0.0743 0.0142 -179.996 -180.0 -0.0102 -0.0095 -179.9993 179.9959 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 294 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 18480 LenP2D= 56073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.24D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00381 0.00422 0.00426 0.00858 0.01526 0.01620 0.01621 0.01775 0.01943 0.02145 0.02150 0.02150 0.02153 0.02153 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02158 0.02158 0.02160 0.02164 0.02168 0.02175 0.02184 0.02190 0.02228 0.02629 0.03085 0.04202 0.04317 0.05510 0.05522 0.05598 0.05598 0.05657 0.05689 0.08693 0.09430 0.09467 0.11120 0.12873 0.12948 0.14768 0.15744 0.15845 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16011 0.16042 0.16063 0.16100 0.16489 0.19392 0.19948 0.21969 0.21996 0.21999 0.22000 0.22022 0.22185 0.22490 0.22672 0.23163 0.24307 0.24474 0.24963 0.24983 0.24993 0.25001 0.25457 0.27124 0.28409 0.29798 0.30122 0.33115 0.33682 0.33951 0.33996 0.34038 0.34093 0.34215 0.34217 0.34226 0.34246 0.34292 0.34516 0.35183 0.35186 0.35261 0.35266 0.35267 0.35269 0.35271 0.35272 0.35276 0.35283 0.35458 0.35590 0.35894 0.38990 0.42274 0.42284 0.42334 0.42597 0.42623 0.42956 0.46403 0.46447 0.46466 0.46476 0.46487 0.46491 0.46522 0.46540 0.46674 0.46711 0.46760 0.47515 0.51085 0.51767 0.55072 0.65489 RFO step: Lambda=-4.94040617D-08. 1 2 3 0.00223298 0.00000115 0.00000000 0.00000046 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 R51 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 3.29449 3.29449 3.01044 3.49397 2.70243 2.70239 2.67143 2.67340 2.68497 2.87108 2.67742 2.68497 2.87107 2.67742 2.66883 2.66883 2.93331 2.09075 2.09159 2.93331 2.09159 2.09075 2.67133 2.07279 2.67133 2.07279 2.66998 2.06866 2.66998 2.06867 2.66951 2.06982 2.66676 2.07017 2.08506 2.08959 2.08812 2.08812 2.08959 2.08506 2.66969 2.06984 2.66969 2.06984 2.06996 2.06996 2.67222 2.06921 2.67537 2.06937 2.07034 1.58904 2.05415 1.86808 2.05415 1.86808 1.98499 2.13976 2.13967 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-0.00015 -0.00002 -0.00008 0.00005 0.00012 -0.00001 0.00008 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.29473 3.29475 3.01013 3.49371 2.70237 2.70234 2.67147 2.67345 2.68501 2.87110 2.67742 2.68500 2.87109 2.67742 2.66886 2.66886 2.93333 2.09075 2.09158 2.93333 2.09158 2.09076 2.67133 2.07279 2.67133 2.07279 2.66998 2.06865 2.66998 2.06866 2.66950 2.06984 2.66673 2.07018 2.08507 2.08959 2.08812 2.08812 2.08959 2.08507 2.66969 2.06985 2.66969 2.06985 2.06996 2.06996 2.67222 2.06921 2.67538 2.06937 2.07034 1.58900 2.05410 1.86796 2.05410 1.86797 1.98527 2.13962 2.13953 2.05820 2.10668 2.11831 2.11773 2.04179 2.12329 2.11771 2.04179 2.12331 2.01506 2.12871 2.13810 2.01507 2.12870 2.13808 1.96705 1.90418 1.91323 1.91309 1.89236 1.87151 1.96705 1.91324 1.90420 1.89233 1.91309 1.87152 2.12431 2.06737 2.09150 2.12431 2.06737 2.09149 2.07527 2.09652 2.11138 2.07528 2.09651 2.11136 2.07843 2.08642 2.11833 2.07814 2.09954 2.10550 1.92488 1.93131 1.93668 1.89086 1.89078 1.88800 1.93669 1.93129 1.92489 1.88800 1.89078 1.89085 2.08963 2.09488 2.09868 2.08963 2.09488 2.09868 2.09719 2.08415 2.10179 2.09718 2.08416 2.10180 2.09567 2.09030 2.09722 2.09606 2.09124 2.09589 2.09976 2.09215 2.09127 3.02504 0.89037 -1.37019 -3.02643 -0.89176 1.36881 2.29926 -0.84232 -2.29919 0.84242 0.00004 -3.14153 2.50911 -0.68648 -2.50926 0.68639 -3.14159 0.00000 -0.00001 3.14157 -3.14159 0.00000 0.00002 -3.14157 -0.02056 -3.10785 3.09196 0.00467 1.28799 -2.86587 -0.82132 -1.82317 0.30616 2.35071 0.00577 3.14147 3.11819 -0.02929 0.02054 3.10776 -3.09194 -0.00472 -1.28800 0.82128 2.86585 1.82312 -2.35080 -0.30622 -0.00576 -3.14147 -3.11814 0.02934 -3.09757 0.03649 -0.01379 3.12028 3.09756 -0.03640 0.01384 -3.12012 -1.05830 3.13298 1.03696 3.10059 1.00869 -1.08732 1.06289 -1.02902 -3.12503 -1.03694 -3.13295 1.05835 3.12506 1.02905 -1.06284 1.08736 -1.00865 -3.10054 -0.00685 3.13675 3.14071 0.00113 0.00688 -3.13675 -3.14068 -0.00113 0.01251 -3.13959 -3.12149 0.00960 -0.01252 3.13960 3.12137 -0.00970 0.00000 -3.14159 -3.14159 0.00001 -0.00001 3.14158 3.14158 -0.00001 -0.00254 -3.13353 3.13703 0.00605 0.00252 3.13348 -3.13702 -0.00607 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000010 0.007176 0.002233 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.033267e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 1 2 3 5 5 6 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 24 25 25 26 2 3 4 5 8 9 16 17 8 10 12 9 11 13 14 15 18 27 28 19 29 30 20 31 21 32 22 33 23 34 24 35 25 36 37 38 39 40 41 42 22 43 23 44 45 46 26 47 26 48 49 1.7434 1.7434 1.5931 1.8489 1.4301 1.43 1.4137 1.4147 1.4208 1.5193 1.4168 1.4208 1.5193 1.4168 1.4123 1.4123 1.5522 1.1064 1.1068 1.5522 1.1068 1.1064 1.4136 1.0969 1.4136 1.0969 1.4129 1.0947 1.4129 1.0947 1.4126 1.0953 1.4112 1.0955 1.1034 1.1058 1.105 1.105 1.1058 1.1034 1.4127 1.0953 1.4127 1.0953 1.0954 1.0954 1.4141 1.095 1.4157 1.0951 1.0956 -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 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 2 2 2 3 3 4 1 1 1 1 16 8 8 10 9 9 11 2 2 6 3 3 7 6 6 6 18 18 27 7 7 7 19 19 29 6 6 20 7 7 21 8 8 22 9 9 23 5 5 24 5 5 25 10 10 10 37 37 38 11 11 11 40 40 41 12 12 22 13 13 23 14 14 20 15 15 21 16 16 26 17 17 26 24 24 25 1 1 1 1 1 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 3 4 5 4 5 5 8 9 16 17 17 10 12 12 11 13 13 6 14 14 7 15 15 18 27 28 27 28 28 19 29 30 29 30 30 20 31 31 21 32 32 22 33 33 23 34 34 24 35 35 25 36 36 37 38 39 38 39 39 40 41 42 41 42 42 22 43 43 23 44 44 20 45 45 21 46 46 26 47 47 26 48 48 25 49 49 91.0451 117.6939 107.0332 117.6938 107.033 113.7318 122.599 122.594 117.9226 120.7022 121.3751 121.3367 116.9836 121.6582 121.3358 116.9834 121.6592 115.4471 121.9696 122.5076 115.4483 121.969 122.5072 112.707 109.1022 109.6189 109.6105 108.4216 107.2309 112.7075 109.6198 109.1026 108.4201 109.6097 107.2315 121.7138 118.4518 119.8335 121.7143 118.4519 119.833 118.9023 120.1218 120.9744 118.9032 120.1217 120.9736 119.0822 119.5422 121.3757 119.0666 120.2975 120.6359 110.2882 110.6519 110.9635 108.3395 108.3349 108.1753 110.9642 110.6512 110.2886 108.1755 108.3354 108.3384 119.7276 120.0275 120.2448 119.7274 120.0275 120.2449 120.1599 119.4138 120.4237 120.1593 119.4139 120.4241 120.0733 119.7659 120.1608 120.0943 119.8211 120.0846 120.3085 119.8709 119.8206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 17 17 1 1 16 16 10 10 12 12 8 8 8 12 12 12 8 8 10 10 11 11 13 13 9 9 9 13 13 13 9 9 11 11 2 2 6 6 3 3 7 7 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 6 6 31 31 7 7 32 32 8 8 33 33 9 9 34 34 5 5 35 35 5 5 36 36 12 12 43 43 13 13 44 44 16 16 47 47 17 17 48 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 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 24 24 24 24 25 25 25 2 2 2 3 3 3 5 5 5 5 5 5 8 8 9 9 16 16 16 16 17 17 17 17 8 8 8 8 10 10 10 10 10 10 12 12 12 12 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 8 8 8 9 9 9 16 17 16 17 16 17 6 14 7 15 24 35 24 35 25 36 25 36 2 14 2 14 18 27 28 18 27 28 20 31 20 31 3 15 3 15 19 29 30 19 29 30 21 32 21 32 22 33 22 33 23 34 23 34 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 22 43 22 43 23 44 23 44 20 45 20 45 21 46 21 46 26 47 26 47 26 48 26 48 14 45 14 45 15 46 15 46 25 49 25 49 24 49 24 173.3508 51.0383 -78.4693 -173.4431 -51.1305 78.3769 131.735 -48.2645 -131.7301 48.2704 0.0023 -179.9972 143.8226 -39.2662 -143.8359 39.2508 -180.0 -0.0006 -0.0005 179.9988 -179.9996 0.0003 0.0009 -179.9991 -1.1772 -178.0701 177.1613 0.2685 73.7752 -164.223 -47.0774 -104.4854 17.5164 134.6621 0.3312 179.9924 178.664 -1.6748 1.1718 178.0668 -177.1667 -0.2717 -73.7823 47.0693 164.2164 104.4782 -134.6702 -17.5231 -0.3289 -179.9916 -178.6617 1.6756 -177.4799 2.0823 -0.7874 178.7747 177.4849 -2.0718 0.7901 -178.7666 -60.6435 179.5 59.4085 177.6421 57.7855 -62.3059 60.8908 -58.9658 -179.0572 -59.4056 -179.4973 60.6478 179.0598 58.9681 -60.8868 62.3091 -57.7826 -177.6376 -0.3979 179.7214 179.9454 0.0647 0.3971 -179.7223 -179.9448 -0.0642 0.7094 -179.8849 -178.8489 0.5568 -0.7105 179.8852 178.8422 -0.562 -0.0002 -180.0 -179.9995 0.0006 -0.0006 179.9994 179.9994 -0.0005 -0.1372 -179.5368 179.7433 0.3437 0.1374 179.5356 -179.7429 -0.3448 0.0004 -179.9995 -179.9997 0.0003 -0.0001 179.9999 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.20736099999976 AuxInfo=1/0/N:18,19,10,11,26,24,25,20,21,22,23,12,13,16,17,14,15,6,7,5,8,9,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,26.4/rA:49P4OOO1C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s6;s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s13;s14s20;s15s21;s16;s17;s24s25;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.626312 0.000000 1.622540 2.489301 0.000000 1.506794 2.599236 2.597394 0.000000 1.765452 2.707145 2.705432 2.822104 0.000000 3.882373 2.397312 4.780024 4.702940 4.258653 0.000000 3.877324 4.779916 2.397316 4.699731 4.253731 6.869801 0.000000 2.661862 1.362496 3.816774 3.331333 3.264149 1.394992 6.084655 0.000000 2.661893 3.822725 1.368937 3.332305 3.263218 6.090699 1.391690 5.112000 0.000000 4.375046 2.857246 4.788469 5.441899 4.782458 1.493054 6.555996 2.510771 6.055033 0.000000 4.371608 4.788957 2.857294 5.439782 4.779329 6.556499 1.493102 6.049676 2.510806 5.932501 0.000000 5.036658 3.665973 6.098779 5.680008 5.224006 1.394922 8.215918 2.416082 7.392569 2.492327 7.926338 0.000000 5.030864 6.098314 3.665906 5.676119 5.217581 8.215517 1.394833 7.386192 2.410397 7.925482 2.492262 9.542101 0.000000 3.065040 2.378821 4.542546 3.197615 3.511058 2.416131 6.867335 1.394966 5.720439 3.789569 7.074562 2.789767 8.073124 0.000000 3.059011 4.541814 2.378910 3.193216 3.505298 6.866894 2.416037 5.714372 1.391848 7.073655 3.789559 8.073108 2.789597 6.014701 0.000000 2.744302 3.826653 3.826091 3.195921 1.395445 5.184939 5.181545 4.124956 4.124387 5.939527 5.937602 5.917442 5.912362 3.908924 3.904501 0.000000 2.743810 3.174995 3.172644 4.071895 1.395376 4.263256 4.256316 3.671594 3.669059 4.447378 4.442419 5.239289 5.230442 4.249715 4.243078 2.416162 0.000000 5.076893 3.506110 5.266377 5.946902 5.883310 2.507338 6.993935 3.344639 6.553368 1.525938 6.256308 3.325497 8.382791 4.567154 7.627473 7.082872 5.693299 0.000000 5.074671 5.268459 3.506479 5.945529 5.881415 6.995921 2.507353 6.549313 3.345311 6.258136 1.526010 8.384856 3.325448 7.629447 4.567166 7.081751 5.690129 6.207201 0.000000 5.260908 4.152327 6.577395 5.602612 5.381856 2.416165 8.811295 2.789913 7.825675 3.777415 8.733727 1.394949 10.083239 2.416020 8.288422 5.769069 5.659624 4.553101 9.253124 0.000000 5.254486 6.576513 4.152224 5.598087 5.374388 8.810485 2.416043 7.819050 2.783371 8.732508 3.777334 10.082819 1.394920 8.287995 2.415777 5.762658 5.649935 9.250970 4.553112 10.450700 0.000000 4.437425 3.653970 5.914571 4.513443 4.634988 2.789844 8.213923 2.416135 7.090714 4.282818 8.359963 2.415909 9.419863 1.394963 7.362030 4.838833 5.228381 5.062591 8.920278 1.394734 9.629727 0.000000 4.431071 5.913606 3.654009 4.508790 4.627739 8.213104 2.789819 7.084319 2.410638 8.358752 4.282840 9.419429 2.415882 7.361570 1.394869 4.832461 5.219595 8.918239 5.062743 9.629706 1.394647 8.687100 0.000000 4.043486 4.969917 4.969516 4.590157 2.416801 5.971706 5.968108 5.117883 5.116533 6.676943 6.674875 6.549324 6.543608 4.894489 4.890170 1.394805 2.789868 7.969046 7.967744 6.376467 6.369201 5.584865 5.577942 0.000000 4.043220 4.487633 4.485950 5.237941 2.416757 5.191844 5.185264 4.760207 4.757185 5.393116 5.388477 5.943897 5.934698 5.170806 5.164491 2.789698 1.394967 6.764316 6.761195 6.277745 6.267355 5.925642 5.916422 2.415890 0.000000 4.556146 5.239175 5.238207 5.448015 2.790694 5.974862 5.969707 5.386677 5.384134 6.441077 6.437741 6.561459 6.553659 5.448490 5.443035 2.415927 2.416179 7.829588 7.827302 6.612514 6.603135 6.086194 6.077672 1.394781 1.394887 0.000000 5.276702 3.839530 5.688737 6.406281 5.410933 2.131222 7.291649 3.355100 6.890215 1.097597 6.572662 2.624719 8.627065 4.507467 7.930097 6.511627 4.863337 2.151861 6.970106 3.993798 9.482293 4.760593 9.172999 7.063330 5.580735 6.653164 0.000000 3.836926 2.536352 4.001097 5.094038 4.160338 2.141394 5.568929 2.672377 5.180853 1.096897 4.901848 3.345894 6.920919 4.038154 6.280186 5.433138 3.674836 2.157526 5.343070 4.512272 7.781757 4.787020 7.505107 6.157714 4.680338 5.840587 1.743156 0.000000 3.834304 4.001185 2.536037 5.092339 4.158523 5.569228 2.141189 5.175557 2.674370 4.901522 1.096722 6.921682 3.345600 6.280943 4.037916 5.432372 3.671759 5.340600 2.157494 7.782931 4.511904 7.506252 4.786737 6.157104 4.677926 5.839235 5.502014 3.847202 0.000000 5.272879 5.688627 3.839424 6.403858 5.407035 7.291552 2.131309 6.884550 3.353937 6.571999 1.097568 8.627404 2.624747 7.930514 4.507427 6.508978 4.857173 6.967741 2.151952 9.483081 3.993751 9.173808 4.760577 7.060374 5.574587 6.648584 7.078101 5.501489 1.743040 0.000000 5.990269 4.555628 6.927251 6.716867 6.116226 2.162997 8.934855 3.406184 8.219342 2.706344 8.498678 1.086809 10.274421 3.876501 8.990113 6.853388 5.951403 3.396667 8.913853 2.146383 10.905245 3.395441 10.322504 7.384603 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AuxInfo=1/0/N:18,19,10,11,26,24,25,20,21,22,23,12,13,16,17,14,15,6,7,5,8,9,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,26.4/rA:49P4OOO1C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s6;s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s13;s14s20;s15s21;s16;s17;s24s25;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.743371 0.000000 1.743367 2.487879 0.000000 1.593054 2.856332 2.856328 0.000000 1.848930 2.888996 2.888989 2.885687 0.000000 3.965415 2.410378 4.829756 4.833741 4.441071 0.000000 3.965428 4.829431 2.410375 4.834332 4.440538 7.040157 0.000000 2.787617 1.430064 3.891244 3.448734 3.613979 1.420824 6.251312 0.000000 2.787528 3.891304 1.430041 3.449240 3.612952 6.251536 1.420825 5.264309 0.000000 4.393489 2.825565 4.788549 5.607267 4.684452 1.519309 6.677887 2.563659 6.180116 0.000000 4.393630 4.787758 2.825562 5.607675 4.685071 6.677656 1.519307 6.179596 2.563647 6.006164 0.000000 5.144278 3.700133 6.173097 5.762616 5.534378 1.416830 8.431859 2.419286 7.583908 2.564234 8.094168 0.000000 5.144216 6.172894 3.700121 5.763361 5.533253 8.431872 1.416828 7.583758 2.419283 8.094362 2.564244 9.813554 0.000000 3.253312 2.485625 4.640759 3.237132 4.158430 2.483957 7.045182 1.412285 5.873321 3.874583 7.217395 2.823582 8.280163 0.000000 3.253071 4.641262 2.485594 3.237788 4.156402 7.045603 2.483950 5.873609 1.412283 7.218081 3.874568 8.280474 2.823566 6.174228 0.000000 2.804445 4.029992 4.029952 3.158991 1.413660 5.377760 5.377407 4.482307 4.481294 5.839939 5.840885 6.258467 6.257405 4.650880 4.648455 0.000000 2.844460 3.325191 3.325231 4.180154 1.414705 4.494190 4.493183 4.074384 4.073056 4.304554 4.305042 5.645213 5.643428 4.950019 4.947743 2.466230 0.000000 4.820896 3.187434 4.751759 6.010332 5.516948 2.557045 6.455598 3.273679 6.082372 1.552242 5.690103 3.544085 7.844832 4.551348 7.179265 6.798403 5.182950 0.000000 4.821202 4.751708 3.187618 6.010218 5.518200 6.456499 2.557051 6.082297 3.273736 5.692372 1.552243 7.845457 3.544042 7.178239 4.551366 6.799634 5.184794 4.991661 0.000000 5.425712 4.233419 6.688754 5.655688 5.913203 2.472122 9.055400 2.805338 8.038461 3.869604 8.928328 1.413607 10.381890 2.449040 8.517905 6.387764 6.312114 4.751437 8.739706 0.000000 5.425555 6.688877 4.233404 5.656524 5.911338 9.055577 2.472127 8.038527 2.805343 8.928687 3.869614 10.382023 1.413609 8.517802 2.449032 6.385657 6.309569 8.739919 4.751396 10.779657 0.000000 4.632660 3.759760 6.034061 4.537589 5.315491 2.859040 8.438574 2.433033 7.283888 4.378069 8.540640 2.444322 9.687302 1.412894 7.568400 5.656079 6.009374 5.160258 8.444888 1.412741 9.925579 0.000000 4.632423 6.034492 3.759739 4.538387 5.313208 8.438932 2.859047 7.284151 2.433041 8.541211 4.378073 9.687575 2.444321 7.568451 1.412893 5.653289 6.006603 8.445834 5.160247 9.925689 1.412740 8.954123 0.000000 4.126074 5.187135 5.187102 4.567979 2.436253 6.215058 6.214460 5.542927 5.541632 6.546274 6.547390 6.999022 6.997432 5.768357 5.765389 1.412642 2.836970 7.647980 7.649615 7.182530 7.179578 6.609426 6.605763 0.000000 4.151923 4.662033 4.662054 5.320949 2.435704 5.471230 5.470063 5.218975 5.217426 5.228914 5.229650 6.458285 6.456022 6.009892 6.007036 2.836426 1.411187 6.262120 6.264300 7.114772 7.111416 6.911783 6.908145 2.454497 0.000000 4.656997 5.443805 5.443795 5.476898 2.808399 6.254782 6.253825 5.854638 5.853106 6.282643 6.283668 7.088227 7.086090 6.362925 6.359768 2.448914 2.449357 7.415463 7.417501 7.514824 7.511305 7.179292 7.175264 1.414077 1.415744 0.000000 5.404743 3.891018 5.839589 6.606559 5.476908 2.152336 7.633837 3.445799 7.210196 1.106375 6.854841 2.652041 9.044695 4.627873 8.274285 6.550476 4.947483 2.187762 6.545042 4.058308 9.929967 4.862009 9.584648 7.090286 5.649741 6.692036 0.000000 3.901571 2.631311 4.210290 5.292585 3.897490 2.159304 5.934752 2.784349 5.532056 1.106822 5.224725 3.354090 7.337868 4.154691 6.637807 5.114418 3.310875 2.172636 5.138528 4.554423 8.217598 4.869960 7.910720 5.732251 4.210361 5.352176 1.781742 0.000000 3.901707 4.208822 2.631184 5.293103 3.898624 5.933777 2.159313 5.531129 2.784299 5.223359 1.106822 7.337140 3.354143 6.637169 4.154664 5.116107 3.311850 5.134372 2.172617 8.217069 4.554476 7.910243 4.869983 5.734287 4.211846 5.354130 6.019552 4.339802 0.000000 5.404843 5.838591 3.890989 6.607124 5.477372 7.633289 2.152339 7.209524 3.445784 6.854256 1.106376 9.044260 2.652083 8.273632 4.627865 6.551422 4.947593 6.541986 2.187753 9.929527 4.058350 9.584119 4.862034 7.091384 5.650112 6.692889 7.618968 6.020287 1.781751 0.000000 6.077618 4.572841 6.989071 6.807417 6.334255 2.165949 9.150872 3.413617 8.412021 2.756690 8.662314 1.096874 10.554130 3.920454 9.203100 7.092072 6.248535 3.699888 8.351310 2.178108 11.215135 3.437990 10.599963 7.707914 6.942716 7.639157 2.397561 3.635885 7.870259 9.554581 0.000000 6.077601 6.988698 4.572837 6.808176 6.333417 9.150769 2.165947 8.411761 3.413614 8.662350 2.756710 10.554042 1.096874 9.202716 3.920439 7.091397 6.247006 8.350158 3.699818 11.214940 2.178104 10.599636 3.437986 7.706784 6.940764 7.637437 9.554942 7.871001 3.635969 2.397628 11.227901 0.000000 2.940305 2.732107 4.387147 2.432142 4.048652 3.468080 6.736215 2.178207 5.448099 4.741138 7.136277 3.918059 7.863830 1.094687 5.517990 4.377326 5.088874 5.291228 7.185632 3.446794 7.933973 2.187834 6.870730 5.617161 6.184000 6.407424 5.586126 4.877404 6.659199 8.203284 5.014907 8.850845 0.000000 2.940005 4.388002 2.732076 2.432663 4.046442 6.736835 3.468080 5.448615 2.178210 7.137182 4.741126 7.864296 3.918049 5.518160 1.094694 4.374440 5.086660 7.187321 5.291239 7.934195 3.446788 6.870791 2.187830 5.613813 6.181172 6.404107 8.204045 6.659814 4.877381 5.586123 8.851375 5.014897 4.737565 0.000000 2.900552 4.270448 4.270394 2.660614 2.173714 5.713346 5.713333 4.632261 4.631597 6.388230 6.389199 6.504334 6.503811 4.492203 4.490235 1.095303 3.450559 7.276202 7.277071 6.414824 6.413389 5.481479 5.479301 2.192353 3.931527 3.450350 7.159010 5.791239 5.792886 7.160101 7.430776 7.430610 3.993146 3.990492 0.000000 2.981744 3.031156 3.031247 4.515206 2.182932 4.164848 4.163708 3.923617 3.922431 3.663502 3.663542 5.433169 5.431413 5.034280 5.032511 3.455841 1.095487 4.349739 4.351680 6.288779 6.286566 6.116702 6.114481 3.932422 2.183368 3.446261 4.337817 2.608358 2.608361 4.337315 5.954225 5.952591 5.284714 5.283148 4.348641 0.000000 4.123693 2.586879 3.868025 5.263470 5.098337 2.823155 5.600549 3.033315 5.167279 2.194220 4.976415 3.994173 6.969230 4.267658 6.224590 6.409233 4.941933 1.103366 4.219588 5.004947 7.802937 5.113877 7.478401 7.395283 6.172381 7.293413 3.103373 2.517091 4.554002 5.910628 4.401245 7.528877 4.815865 6.241354 6.800204 4.122078 0.000000 5.481679 3.993767 5.155903 6.800026 6.010066 3.511356 6.512102 4.264866 6.378503 2.200655 5.522280 4.466554 7.866337 5.595547 7.596130 7.348482 5.447348 1.105761 4.749472 5.752494 8.896918 6.224274 8.775615 8.091504 6.422474 7.687933 2.521829 2.511223 4.982774 6.236644 4.453535 8.234180 6.308842 7.749748 7.932917 4.487310 1.791061 0.000000 5.574720 3.864381 5.600319 6.587721 6.404982 2.824629 7.380084 3.654019 6.936803 2.204032 6.671257 3.431490 8.751026 4.731803 7.948362 7.624003 6.180463 1.104984 5.846390 4.561507 9.591809 5.108496 9.232768 8.515135 7.256629 8.352922 2.555117 3.100320 6.184313 7.537900 3.456059 9.278152 5.533685 7.869312 8.013845 5.404453 1.790379 1.790516 0.000000 5.574975 5.600673 3.864589 6.587501 6.405840 7.381429 2.824624 6.936978 3.654080 6.674269 2.204040 8.751994 3.431411 7.947292 4.731809 7.624708 6.181871 5.847823 1.104984 9.591694 4.561423 9.231731 5.108456 8.516127 7.258242 8.354308 7.541689 6.188946 3.100312 2.555135 9.279770 3.455937 7.867407 5.533678 8.014216 5.406088 5.016160 5.607422 6.604549 0.000000 5.482052 5.155565 3.993937 6.799906 6.011867 6.512841 3.511353 6.378257 4.264913 5.524399 2.200647 7.866853 4.466507 7.595021 5.595563 7.350375 5.449982 4.748349 1.105761 8.896622 5.752450 8.774605 6.224262 8.094051 6.425745 7.691071 6.239808 4.987227 2.511205 2.521788 8.235255 4.453458 7.748025 6.308859 7.934319 4.489968 4.171346 4.273015 5.604586 1.790519 0.000000 4.124080 3.868452 2.587168 5.263089 5.099788 5.601999 2.823202 5.167469 3.033433 4.979728 2.194225 6.970219 3.994169 6.223461 4.267732 6.410473 4.944197 4.221134 1.103365 7.802809 5.004949 7.477339 5.113915 7.396952 6.174899 7.295622 5.914602 4.559208 2.517048 3.103368 7.530506 4.401209 6.239374 4.815926 6.800940 4.124684 3.324351 4.174401 5.016048 1.790384 1.791048 0.000000 6.494857 5.328425 7.782875 6.643839 6.912993 3.458771 10.150366 3.900632 9.127492 4.742210 10.008928 2.178904 11.475633 3.442591 9.577012 7.291946 7.291578 5.607250 9.798394 1.095313 11.859199 2.180453 10.980979 8.000421 7.999300 8.330012 4.741912 5.481506 9.283377 11.001707 2.507396 12.309518 4.355580 8.958545 7.289509 7.295253 5.956919 6.567345 5.287245 10.648287 9.919700 8.859198 0.000000 6.494688 7.783007 5.328410 6.644727 6.910985 10.150529 3.458774 9.127569 3.900636 10.009241 4.742220 11.475758 2.178906 9.576953 3.442585 7.289625 7.288803 9.798633 5.607186 11.859214 1.095312 10.980908 2.180453 7.997089 7.995543 8.326018 11.002081 9.283808 5.481573 4.741961 12.309692 2.507389 8.958395 4.355575 7.287921 7.292848 8.859390 9.919998 10.648467 5.287126 6.567276 5.956896 12.935576 0.000000 5.287629 4.651046 6.760624 4.880458 5.986696 3.954399 9.152538 3.425414 7.917019 5.473358 9.385102 3.440692 10.334985 2.171693 8.029311 6.122997 6.821669 6.216097 9.323978 2.182415 10.444529 1.095374 9.373273 7.068187 7.677631 7.787522 5.938407 5.945321 8.794615 10.440164 4.347883 11.294475 2.514298 7.222995 5.776609 7.030162 6.117149 7.292157 6.111729 10.062593 9.721944 8.341413 2.519138 11.468962 0.000000 5.287337 6.761241 4.651019 4.881255 5.984052 9.152991 3.954406 7.917418 3.425421 9.385758 5.473362 10.335339 3.440695 8.029513 2.171694 6.119563 6.818558 9.325399 6.216076 10.444728 2.182419 9.373390 1.095374 7.063668 7.673436 7.782698 10.440684 8.794960 5.945347 5.938436 11.294864 4.347882 7.223128 2.514289 5.773765 7.027755 8.343100 9.723393 10.064282 6.111674 7.292137 6.117175 11.469106 2.519146 9.678167 0.000000 4.979318 6.111002 6.110957 5.148199 3.430130 7.075098 7.074621 6.363702 6.362470 7.520223 7.521465 7.740233 7.738748 6.402037 6.399012 2.174946 3.931946 8.661101 8.662680 7.774664 7.771687 7.136841 7.133045 1.094978 3.446715 2.180480 8.033409 6.754145 6.756359 8.034731 8.460957 8.459971 6.169733 6.166215 2.526565 5.027400 8.407836 9.143356 9.490444 9.491328 9.145878 8.409360 8.515527 8.512110 7.457371 7.452536 0.000000 5.018555 5.309669 5.309706 6.302163 3.430291 5.887571 5.886190 5.859382 5.857766 5.391793 5.392387 6.857637 6.855052 6.785643 6.782775 3.931483 2.174300 6.392445 6.394899 7.664439 7.660794 7.628716 7.624942 3.446011 1.095063 2.181235 5.658346 4.336814 4.338043 5.658436 7.192379 7.190021 7.066807 7.064063 5.026587 2.514003 6.426682 6.378125 7.409947 7.411855 6.381849 6.429556 8.514562 8.510432 8.459239 8.454915 4.350525 0.000000 5.752537 6.497349 6.497336 6.536739 3.903975 7.138959 7.137916 6.843203 6.841588 7.112097 7.113193 7.884762 7.882392 7.335736 7.332373 3.440340 3.440110 8.296915 8.299119 8.315008 8.311096 8.056382 8.051973 2.177861 2.178819 1.095576 7.404304 6.177996 6.180066 7.405235 8.351280 8.349334 7.413200 7.409681 4.357290 4.350291 8.250910 8.505324 9.233494 9.235000 8.508768 8.253272 9.060488 9.055973 8.637234 8.631896 2.509876 2.509491 0.000000 0.2662531 0.1299671 0.1174984 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= 299 299 301 301 301 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 107567 LenC2= 18329 LenP2D= 55169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.77D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 296 296 296 297 298 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1416.83596834676 -1416.67895127894 0.157017067816 -1417.12847127750 -0.449519998559 -1416.17956604068 0.948905236825 -1417.46538127344 -1.285815232763 -1417.49894049856 -0.033559225119 -1417.51205500144 -0.013114502882 -1417.51262067407 -0.000565672630 -1417.51273370296 -0.000113028888 -1417.51274072498 -0.000007022019 -1417.51287674127 -0.000136016295 -1417.51288849164 -0.000011750372 -1417.51288306874 0.000005422909 -1417.51288944695 -0.000006378214 -1417.51288968330 -0.000000236345 -1417.51288968521 -0.000000001910 -1417.51288968542 -0.000000000213 -1417.51288968539 0.000000000028 -1417.51288968534 0.000000000052 -1417.51288969 19 1.413124270284e+03 -8.363132811847e+03 3.009685417910e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 983040000 MDV= 982837347 LenX= 982837347 LenY= 982738310 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. 3.69697795e-02 1.08473437e+00 -1.85460431e+00 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 15 8 8 8 6 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 1 1 1 -0.001582536 0.019944934 -0.015708504 -0.000875292 -0.054872473 -0.027234483 0.006244566 -0.055135231 -0.027834764 -0.000059049 0.028113329 0.082038669 0.000000720 0.017823461 -0.009454840 0.006631278 -0.012798534 -0.016647755 -0.004659765 -0.013416288 -0.017929480 -0.025004415 0.017621894 0.010037439 0.017272979 0.015315065 0.010188511 0.005002986 -0.001388372 -0.010790484 -0.005113253 -0.001347731 -0.010611612 -0.006990927 0.004005090 0.003937075 0.007446269 0.003913005 0.003689479 -0.004887767 0.011900242 0.010756602 0.006394470 0.013322900 0.011733104 -0.000044955 0.006153578 0.011255472 -0.000002077 -0.008889605 -0.009144696 0.001831895 -0.006561616 0.001472112 -0.001865462 -0.006509286 0.001494042 -0.014564372 0.003473358 -0.000103893 0.014662489 0.003474258 -0.000167766 -0.003174290 0.005525592 0.004039688 0.003462165 0.005852439 0.004354326 0.000028938 0.009854215 0.003909610 0.000022206 -0.004607538 -0.010012220 -0.000013579 0.009159109 -0.007143576 -0.005173870 0.000255765 -0.004372842 0.006931907 -0.000123663 0.001200986 -0.007011337 -0.000121255 0.001190802 0.005203793 0.000291363 -0.004341528 -0.001203405 -0.004065897 -0.005446451 0.001229517 -0.004061969 -0.005433352 0.007924157 -0.000249603 0.004978205 -0.008034860 -0.000300681 0.004986903 -0.000018098 -0.001058403 0.007195200 -0.000006814 -0.006834289 -0.001944808 0.003265199 -0.000336566 0.004812421 0.002066472 -0.006281307 -0.003771784 -0.006150193 -0.001183634 0.001642374 0.006195101 -0.001196917 0.001656573 -0.002069978 -0.006246869 -0.003766629 -0.003254752 -0.000332542 0.004782053 -0.006458939 0.002069778 -0.000153026 0.006367570 0.002051653 -0.000148506 -0.001145180 0.004485178 0.004260646 0.001175863 0.004485560 0.004244647 -0.000005134 0.005547178 0.002475762 0.000002593 -0.001611622 -0.005884855 0.000007165 0.004892946 -0.004284847 0.082038669 0.012354433 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1417.55875438750 -1417.55879006701 -0.000035679514 -1417.55877378279 0.000016284219 -1417.55879116609 -0.000017383300 -1417.55879201163 -0.000000845540 -1417.55879202171 -0.000000010083 -1417.55879202379 -0.000000002076 -1417.55879202384 -0.000000000050 -1417.55879202389 -0.000000000055 -1417.55879202 9 1.410887529246e+03 -8.234240360760e+03 2.946907956861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 318204 IEndB= 318204 NGot= 983040000 MDV= 982837347 LenX= 982837347 LenY= 982738310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.506600 -18.803601 -18.803600 -18.752883 -9.967093 -9.967086 -9.948228 -9.937812 -9.935147 -9.933564 -9.932116 -9.931015 -9.914684 -9.914678 -9.905664 -9.905652 -9.904700 -9.904691 -9.903173 -9.903158 -9.902800 -9.902792 -9.897899 -9.897896 -9.876377 -9.876374 -6.476688 -4.693971 -4.693452 -4.690638 -0.983890 -0.951397 -0.890089 -0.803986 -0.778964 -0.774871 -0.713783 -0.710176 -0.709460 -0.702027 -0.679543 -0.667768 -0.652634 -0.648308 -0.610429 -0.573760 -0.567205 -0.565661 -0.564936 -0.553766 -0.530604 -0.516931 -0.513485 -0.492797 -0.473927 -0.456656 -0.433857 -0.433421 -0.431023 -0.426565 -0.423083 -0.415437 -0.400206 -0.395738 -0.391988 -0.385175 -0.379031 -0.378510 -0.370626 -0.369976 -0.367866 -0.363011 -0.353253 -0.347909 -0.344904 -0.334108 -0.328389 -0.321074 -0.317313 -0.315818 -0.314261 -0.311733 -0.308623 -0.293866 -0.292792 -0.291403 -0.289353 -0.283863 -0.281070 -0.259719 -0.251987 -0.246230 -0.243853 -0.220843 -0.220144 -0.207100 -0.203043 -0.085437 -0.062715 -0.050507 -0.036245 -0.035744 -0.029667 -0.027717 0.005996 0.029885 0.060923 0.076840 0.080334 0.092586 0.095860 0.102737 0.102886 0.109778 0.113749 0.114714 0.118523 0.126361 0.128225 0.129411 0.135352 0.137518 0.139592 0.146104 0.147661 0.156735 0.157122 0.161068 0.165089 0.170706 0.172516 0.177159 0.185129 0.185697 0.187932 0.188464 0.193674 0.198987 0.205297 0.212093 0.212484 0.228011 0.228895 0.233518 0.235683 0.243673 0.252609 0.255334 0.258793 0.265750 0.266285 0.269098 0.271570 0.277528 0.283076 0.288528 0.288803 0.293018 0.296614 0.307909 0.310651 0.323140 0.325151 0.335271 0.335926 0.338341 0.345416 0.351976 0.355892 0.359149 0.361623 0.361958 0.365571 0.371766 0.371967 0.379055 0.379180 0.383185 0.386369 0.389690 0.392454 0.405429 0.409615 0.413637 0.415032 0.419511 0.424528 0.427479 0.427808 0.434241 0.444485 0.445515 0.448905 0.456695 0.457038 0.469854 0.480134 0.480303 0.489357 0.493253 0.499364 0.500007 0.515651 0.524664 0.534210 0.536470 0.553215 0.566562 0.576131 0.577731 0.587005 0.597600 0.615224 0.617110 0.626647 0.634224 0.636215 0.649160 0.651397 0.654704 0.659594 0.665973 0.679787 0.708050 0.711290 0.720788 0.722115 0.746072 0.765778 0.767986 0.794706 0.813588 0.830879 0.834618 0.881984 0.885209 0.903709 0.906783 0.920211 0.921071 0.929565 0.938658 0.954422 0.960023 0.967832 0.970931 0.995730 1.007016 1.007186 1.010065 1.022951 1.027730 1.048884 1.055839 1.068333 1.094588 1.100582 1.103759 1.107490 1.120565 1.132104 1.150586 1.150838 1.151242 1.157133 1.180920 1.193615 1.213880 1.220554 1.238273 1.238757 1.276534 1.277219 1.293498 1.341289 1.362304 1.383918 1.412713 1.465263 1.471541 1.498709 1.604462 1.708146 1.783810 4.684405 4.798205 4.818451 6.386328 22.290277 22.298921 22.300033 22.519350 22.529703 22.534463 22.538018 22.579716 22.581154 22.596594 22.603497 22.618059 22.650465 22.662380 22.666228 22.666974 22.678918 22.690254 22.690338 22.756688 22.783947 22.785506 41.513977 41.530897 41.566096 166.772060 106.132884 29.116029 29.116212 29.118299 15.956323 15.956335 15.953651 15.954640 15.954752 15.956122 15.955799 15.955871 15.954871 15.954878 15.955935 15.955936 15.955033 15.955035 15.954056 15.954057 15.956037 15.956038 15.957460 15.957571 15.957504 15.957713 15.608126 14.670225 14.674091 14.676798 2.516563 2.639639 2.800148 1.517451 1.553440 1.560756 1.652245 1.464535 1.516250 1.621346 1.752362 1.725257 1.560182 1.574924 1.923893 1.495885 1.540609 1.443322 1.478501 1.567988 1.427441 1.521096 1.491050 1.285151 1.587547 1.525466 1.329246 1.246093 1.397370 1.331418 1.335626 1.380749 1.188038 1.258091 1.255285 1.967436 1.201177 1.265320 1.149674 1.110261 1.441092 1.387272 1.188077 1.241662 1.475338 1.457983 1.362117 1.249883 1.325265 1.352054 1.418983 1.636407 1.703335 1.349669 1.323392 1.258603 1.285775 1.583880 1.780692 1.368948 1.156487 2.226173 2.109461 1.200601 1.220601 1.483432 1.559469 1.619728 1.394771 2.859028 1.434363 1.462808 1.583372 2.035567 2.326616 2.331545 1.609402 1.677131 1.664922 1.684885 1.264684 1.470110 1.666365 1.356961 1.370829 1.232353 1.609137 1.255304 1.144254 1.240299 1.290932 1.178444 1.330005 1.139815 1.265008 1.464218 1.497149 1.176238 1.850755 1.003727 1.366485 1.308911 1.197593 1.473031 1.256238 1.148449 1.170083 1.052970 1.408985 1.262610 1.163312 1.113969 1.098937 1.242444 1.171640 1.315121 1.295526 1.194758 1.303021 1.279224 1.303492 1.390114 1.322499 1.452618 1.388040 1.436631 1.370531 1.304695 1.305925 1.347840 1.379029 1.413243 1.590178 1.447682 1.507262 2.156137 1.474563 1.694242 1.498362 1.945248 1.899696 1.917277 1.941416 1.982468 1.893422 1.573359 1.977524 1.716733 1.780247 1.878052 2.055292 1.831055 1.919004 1.977775 2.086264 2.192790 2.238152 1.806859 1.934947 1.641247 1.859207 2.305747 2.321124 1.962366 2.217632 1.949010 1.894149 1.723629 1.967874 1.815157 1.861598 2.116964 1.867906 1.904862 2.004454 2.101550 2.206696 2.088022 1.882998 2.239288 2.203092 3.173394 2.899641 2.859560 2.445769 2.500248 2.318613 2.079163 2.114021 2.382818 1.808300 2.082388 2.262316 2.610507 2.452080 2.683048 2.837108 2.413559 2.626224 2.410222 2.759031 2.837933 2.425632 2.853730 3.000847 2.931465 2.836543 2.989225 2.936710 2.951329 2.966712 2.949569 2.954274 2.966589 2.990314 2.958814 2.843325 2.954963 3.038560 2.971381 2.881168 3.010698 3.068760 2.893510 2.846150 2.690205 2.606979 2.641258 2.667577 2.639239 2.604685 2.589257 2.572196 2.615777 2.703350 3.085910 2.979125 2.783015 2.587359 2.694507 2.718502 2.847268 3.285830 2.832886 2.792870 2.866733 2.852233 2.898595 2.887435 2.881882 2.926559 5.008639 5.339148 5.397080 11.471018 11.459145 11.533370 25.545442 57.407574 57.408983 57.409015 57.407920 57.405979 57.410067 57.410069 57.404744 57.404829 57.402319 57.405897 57.394194 57.393439 57.397340 57.393679 57.388082 57.396781 57.390064 57.389895 57.382973 57.383382 57.383825 105.845895 105.842028 105.841989 431.632877 1.410887529246D+03 PT11323.900S 2017-09-20T19:02:16.000+02:00 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 49 P O O O C 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74227 1.22725 0.95528 1.02451 1.03450 0.32362 1.82717 1.82798 1.83326 0.16644 0.16551 0.16359 0.52017 0.54554 0.61469 0.37653 0.24024 0.19469 1.13237 0.85936 0.93411 0.96561 0.98373 1.14431 1.29116 0.26678 0.44979 0.50911 1.13237 0.85936 0.93411 0.96562 0.98381 1.14416 1.29123 0.26680 0.44968 0.50913 1.13270 0.85905 0.96198 1.02267 1.15808 1.15294 1.00653 0.47587 0.46645 0.37082 1.17436 0.81399 0.73901 0.58646 0.81727 0.90314 0.89290 0.26402 -0.06014 -0.01277 1.17440 0.81393 0.75704 0.39544 0.91221 0.81303 0.85825 -0.13102 0.12298 -0.07407 1.17440 0.81393 0.75704 0.39545 0.91222 0.81319 0.85808 -0.13103 0.12251 -0.07361 1.17446 0.81385 0.76975 0.36468 0.72458 0.87394 0.92516 -0.02666 0.16000 0.01041 1.17446 0.81385 0.76975 0.36469 0.72457 0.87412 0.92500 -0.02674 0.15974 0.01071 1.17426 0.81419 0.72159 0.68216 0.92636 0.86823 0.87721 0.17870 0.09747 0.15861 1.17426 0.81419 0.72160 0.68213 0.92634 0.86821 0.87725 0.17865 0.09748 0.15865 1.17440 0.81405 0.75336 0.54515 0.91484 0.81091 0.88306 0.09450 0.22189 0.18325 1.17440 0.81405 0.75336 0.54515 0.91485 0.81112 0.88285 0.09443 0.22180 0.18339 1.17434 0.81406 0.75020 0.54824 0.93684 0.81821 0.87616 0.06138 0.21881 0.14709 1.17434 0.81406 0.75019 0.54824 0.93682 0.81842 0.87598 0.06133 0.21874 0.14724 1.17441 0.81402 0.75634 0.56348 0.73397 0.90365 0.96411 0.21348 -0.01598 0.18478 1.17440 0.81400 0.75753 0.54708 0.74403 0.95608 0.90527 0.21663 0.18631 -0.04332 1.17426 0.81437 0.72595 0.68633 0.92206 0.85647 0.92117 0.22834 0.13835 0.21685 1.17426 0.81437 0.72595 0.68632 0.92203 0.85655 0.92112 0.22828 0.13847 0.21678 1.17440 0.81417 0.75386 0.52264 0.93650 0.80489 0.86742 0.14058 0.17535 0.05403 1.17440 0.81417 0.75386 0.52265 0.93651 0.80507 0.86724 0.14060 0.17500 0.05436 1.17441 0.81414 0.75450 0.53777 0.90863 0.80878 0.88633 -0.01538 0.21089 0.14513 1.17441 0.81414 0.75450 0.53776 0.90864 0.80900 0.88610 -0.01536 0.21067 0.14531 1.17442 0.81415 0.75767 0.51891 0.74985 0.94291 0.91062 0.23963 0.14760 -0.05523 1.17442 0.81414 0.75708 0.51822 0.75095 0.91312 0.94001 0.24156 -0.04710 0.15013 1.17445 0.81415 0.75970 0.53683 0.73457 0.92711 0.93179 0.23454 0.04511 0.06169 0.51495 0.28020 0.51286 0.27817 0.51286 0.27821 0.51495 0.28021 0.51606 0.24912 0.51606 0.24912 0.50702 0.20097 0.50703 0.20101 0.50921 0.20772 0.51256 0.23162 0.50850 0.23445 0.51168 0.27955 0.51059 0.27292 0.51059 0.27292 0.51168 0.27954 0.50850 0.23446 0.51587 0.25771 0.51587 0.25771 0.51545 0.25473 0.51545 0.25472 0.51427 0.24610 0.51468 0.24519 0.51471 0.24766 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 49 P O O O C 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 H H H 1.216755 -0.536329 -0.536271 -0.607093 -0.118233 0.357806 0.357814 0.209843 0.209839 -0.498789 -0.498748 -0.395420 -0.395397 -0.345338 -0.345373 -0.292267 -0.258013 -0.684161 -0.684143 -0.243839 -0.243848 -0.225200 -0.225179 -0.200533 -0.212515 -0.219949 0.204851 0.208966 0.208934 0.204840 0.234814 0.234818 0.292005 0.291965 0.283073 0.255815 0.257050 0.208768 0.216494 0.216488 0.208780 0.257039 0.226416 0.226419 0.229826 0.229828 0.239631 0.240125 0.237632 0.00000 1.41933570e-03 8.10824322e-01 -1.64754126e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0036 2.0609 -4.1876 4.6673 -147.4249 -152.3726 -154.0782 0.0038 -0.0016 1.1684 3.8670 -1.0807 -2.7863 0.0038 -0.0016 1.1684 0.0266 81.3153 -48.7486 0.1388 -11.4660 16.6910 0.0212 27.3595 -33.7476 -0.0138 -7770.3682 -3053.7618 -2085.4007 0.2535 -0.1535 0.9348 -6.7209 -0.6069 26.7962 -2089.1852 -1741.3709 -853.9453 200.2841 -0.3086 0.3926 0 -1417.558792 5.71E-9 1.966E-5 2.8750241,-0.8034711,-2.0715529,0.0028388,-0.0012122,0.8687069 C01 [X(C22H23O3P1)] 0.0014193 0.8108243 -1.6475413 @ -0.000004019 0.000129023 0.000078330 -0.000050692 -0.000011107 0.000024746 0.000047730 -0.000017761 0.000015133 0.000000620 -0.000058550 -0.000090666 -0.000001212 -0.000037164 0.000032512 -0.000020852 0.000005175 0.000000756 0.000018343 0.000006947 0.000000199 0.000066048 -0.000010743 -0.000030287 -0.000058298 -0.000007771 -0.000027838 0.000006253 0.000001173 -0.000003023 -0.000005573 0.000000310 -0.000003664 0.000000656 0.000004562 0.000001017 0.000000806 0.000002375 0.000002666 -0.000020115 -0.000007558 0.000016310 0.000019857 -0.000007299 0.000018374 -0.000000163 0.000002007 -0.000009148 -0.000000023 0.000009308 -0.000019513 -0.000005883 0.000001690 -0.000003101 0.000005328 0.000003036 -0.000003318 0.000000061 -0.000009810 0.000000698 -0.000000161 -0.000008333 -0.000000945 0.000009159 0.000008865 -0.000003349 -0.000008949 0.000007631 -0.000002723 -0.000000010 0.000004183 0.000003779 -0.000000110 -0.000005955 0.000007110 -0.000000056 0.000006850 0.000002716 -0.000001808 0.000004380 -0.000002519 -0.000003175 0.000001428 -0.000001738 0.000003678 0.000001267 -0.000001315 0.000002335 0.000004784 -0.000002893 0.000000483 -0.000000527 -0.000001868 -0.000000499 -0.000000438 -0.000002093 0.000003654 -0.000001844 -0.000000120 -0.000003173 -0.000001825 -0.000001013 -0.000000020 0.000003136 0.000004893 -0.000000183 -0.000002050 0.000001947 0.000000546 -0.000002217 -0.000001326 0.000003337 -0.000003899 -0.000001791 0.000000456 -0.000001576 -0.000003617 -0.000000349 -0.000001202 -0.000003621 -0.000003174 -0.000003480 -0.000001693 -0.000000981 -0.000002278 -0.000000423 -0.000002669 -0.000001850 0.000000095 0.000002781 -0.000001518 -0.000000079 -0.000000431 -0.000002684 0.000001842 0.000000694 -0.000002983 0.000001878 -0.000000061 0.000001232 0.000005422 -0.000000049 0.000000784 0.000000962 -0.000000137 0.000002278 0.000002300 343.20736099999976 AuxInfo=1/0/N:18,19,10,11,26,24,25,20,21,22,23,12,13,16,17,14,15,6,7,5,8,9,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,26.4/rA:49P4OOO1C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s6;s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s13;s14s20;s15s21;s16;s17;s24s25;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000176553 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C22H23O3P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.20736099999976 0 1 AuxInfo=1/0/N:18,19,10,11,26,24,25,20,21,22,23,12,13,16,17,14,15,6,7,5,8,9,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,26.4/rA:49P4OOO1C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s6;s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s13;s14s20;s15s21;s16;s17;s24s25;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18096.inp" -scrdir="/scratch/" chk=000176553-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000176553 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 31 16 16 16 12 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 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 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 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 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| 0.000555 0.000081 0.064876 0.024635 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.397102e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2458.8860661729 314 728 314 97 97 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 49 49 49 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 0 343.20736099999976 AuxInfo=1/0/N:18,19,10,11,26,24,25,20,21,22,23,12,13,16,17,14,15,6,7,5,8,9,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,26.4/rA:49P4OOO1C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s6;s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s13;s14s20;s15s21;s16;s17;s24s25;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.743371 0.000000 1.743367 2.487879 0.000000 1.593054 2.856332 2.856328 0.000000 1.848930 2.888996 2.888989 2.885686 0.000000 3.965415 2.410377 4.829756 4.833740 4.441070 0.000000 3.965429 4.829431 2.410376 4.834333 4.440538 7.040157 0.000000 2.787616 1.430064 3.891244 3.448734 3.613978 1.420824 6.251312 0.000000 2.787528 3.891303 1.430040 3.449240 3.612951 6.251535 1.420825 5.264308 0.000000 4.393490 2.825565 4.788549 5.607267 4.684452 1.519310 6.677888 2.563660 6.180115 0.000000 4.393630 4.787758 2.825562 5.607675 4.685071 6.677656 1.519308 6.179595 2.563647 6.006164 0.000000 5.144278 3.700133 6.173097 5.762616 5.534378 1.416831 8.431860 2.419287 7.583908 2.564235 8.094169 0.000000 5.144217 6.172894 3.700122 5.763362 5.533253 8.431872 1.416828 7.583757 2.419283 8.094362 2.564244 9.813554 0.000000 3.253311 2.485625 4.640759 3.237132 4.158430 2.483956 7.045182 1.412285 5.873320 3.874583 7.217395 2.823581 8.280163 0.000000 3.253072 4.641263 2.485594 3.237789 4.156401 7.045603 2.483950 5.873609 1.412283 7.218082 3.874568 8.280475 2.823566 6.174228 0.000000 2.804446 4.029992 4.029953 3.158990 1.413660 5.377760 5.377407 4.482306 4.481294 5.839939 5.840885 6.258467 6.257405 4.650879 4.648456 0.000000 2.844460 3.325191 3.325231 4.180154 1.414705 4.494190 4.493183 4.074383 4.073056 4.304554 4.305042 5.645214 5.643428 4.950019 4.947743 2.466230 0.000000 4.820896 3.187434 4.751759 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4.270395 2.660613 2.173714 5.713346 5.713333 4.632261 4.631597 6.388230 6.389199 6.504335 6.503811 4.492203 4.490235 1.095303 3.450560 7.276203 7.277072 6.414825 6.413389 5.481479 5.479301 2.192353 3.931527 3.450350 7.159010 5.791240 5.792886 7.160101 7.430776 7.430609 3.993147 3.990491 0.000000 2.981744 3.031156 3.031247 4.515206 2.182931 4.164848 4.163709 3.923617 3.922431 3.663502 3.663543 5.433169 5.431414 5.034280 5.032512 3.455840 1.095486 4.349739 4.351681 6.288779 6.286566 6.116701 6.114481 3.932422 2.183368 3.446261 4.337816 2.608358 2.608361 4.337315 5.954225 5.952590 5.284714 5.283147 4.348641 0.000000 4.123692 2.586878 3.868025 5.263469 5.098336 2.823155 5.600549 3.033315 5.167278 2.194220 4.976415 3.994173 6.969230 4.267657 6.224590 6.409232 4.941933 1.103367 4.219587 5.004947 7.802937 5.113876 7.478401 7.395282 6.172381 7.293413 3.103373 2.517091 4.554002 5.910628 4.401245 7.528876 4.815864 6.241354 6.800204 4.122077 0.000000 5.481679 3.993766 5.155903 6.800025 6.010066 3.511356 6.512103 4.264866 6.378502 2.200655 5.522280 4.466555 7.866337 5.595547 7.596130 7.348481 5.447348 1.105761 4.749471 5.752494 8.896917 6.224274 8.775615 8.091503 6.422474 7.687933 2.521829 2.511223 4.982774 6.236643 4.453535 8.234179 6.308842 7.749747 7.932917 4.487310 1.791062 0.000000 5.574720 3.864380 5.600319 6.587720 6.404981 2.824629 7.380084 3.654019 6.936803 2.204031 6.671257 3.431490 8.751026 4.731802 7.948362 7.624002 6.180463 1.104984 5.846390 4.561507 9.591809 5.108495 9.232769 8.515134 7.256629 8.352922 2.555117 3.100320 6.184312 7.537900 3.456059 9.278151 5.533685 7.869312 8.013845 5.404452 1.790379 1.790517 0.000000 5.574976 5.600673 3.864589 6.587501 6.405840 7.381429 2.824624 6.936978 3.654080 6.674269 2.204040 8.751995 3.431411 7.947292 4.731810 7.624708 6.181871 5.847823 1.104984 9.591695 4.561422 9.231731 5.108456 8.516127 7.258242 8.354308 7.541689 6.188946 3.100313 2.555136 9.279771 3.455936 7.867407 5.533678 8.014217 5.406088 5.016160 5.607422 6.604549 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4.741911 5.481506 9.283376 11.001706 2.507395 12.309517 4.355580 8.958544 7.289509 7.295253 5.956919 6.567345 5.287245 10.648287 9.919699 8.859198 0.000000 6.494689 7.783007 5.328410 6.644728 6.910985 10.150529 3.458774 9.127569 3.900637 10.009242 4.742221 11.475759 2.178905 9.576953 3.442585 7.289626 7.288804 9.798633 5.607186 11.859215 1.095312 10.980907 2.180453 7.997090 7.995544 8.326019 11.002081 9.283808 5.481573 4.741961 12.309692 2.507389 8.958395 4.355575 7.287921 7.292848 8.859390 9.919998 10.648467 5.287126 6.567276 5.956896 12.935575 0.000000 5.287628 4.651047 6.760623 4.880457 5.986696 3.954398 9.152538 3.425415 7.917018 5.473359 9.385102 3.440692 10.334985 2.171693 8.029311 6.122996 6.821669 6.216098 9.323978 2.182415 10.444529 1.095374 9.373273 7.068187 7.677631 7.787522 5.938407 5.945321 8.794615 10.440164 4.347883 11.294474 2.514298 7.222995 5.776610 7.030161 6.117149 7.292157 6.111729 10.062593 9.721944 8.341414 2.519138 11.468962 0.000000 5.287337 6.761241 4.651019 4.881255 5.984052 9.152991 3.954405 7.917417 3.425420 9.385758 5.473362 10.335339 3.440694 8.029513 2.171693 6.119563 6.818557 9.325399 6.216076 10.444728 2.182419 9.373389 1.095373 7.063668 7.673436 7.782698 10.440683 8.794959 5.945346 5.938436 11.294864 4.347881 7.223128 2.514289 5.773765 7.027755 8.343099 9.723392 10.064282 6.111673 7.292136 6.117175 11.469105 2.519146 9.678167 0.000000 4.979318 6.111003 6.110957 5.148198 3.430131 7.075098 7.074621 6.363701 6.362470 7.520223 7.521466 7.740232 7.738749 6.402036 6.399013 2.174946 3.931946 8.661101 8.662680 7.774665 7.771687 7.136840 7.133045 1.094979 3.446716 2.180481 8.033408 6.754146 6.756359 8.034731 8.460956 8.459971 6.169734 6.166214 2.526565 5.027400 8.407836 9.143356 9.490444 9.491329 9.145878 8.409360 8.515526 8.512111 7.457370 7.452536 0.000000 5.018556 5.309669 5.309706 6.302162 3.430292 5.887570 5.886190 5.859381 5.857766 5.391793 5.392387 6.857636 6.855052 6.785643 6.782776 3.931483 2.174300 6.392444 6.394899 7.664439 7.660793 7.628715 7.624942 3.446011 1.095063 2.181236 5.658345 4.336813 4.338042 5.658435 7.192378 7.190020 7.066808 7.064063 5.026587 2.514003 6.426681 6.378124 7.409947 7.411855 6.381849 6.429555 8.514562 8.510433 8.459239 8.454915 4.350525 0.000000 5.752538 6.497349 6.497336 6.536739 3.903976 7.138959 7.137916 6.843202 6.841588 7.112098 7.113193 7.884762 7.882392 7.335736 7.332373 3.440340 3.440111 8.296915 8.299119 8.315009 8.311095 8.056381 8.051973 2.177861 2.178819 1.095576 7.404304 6.177997 6.180066 7.405234 8.351280 8.349333 7.413201 7.409680 4.357290 4.350291 8.250910 8.505324 9.233494 9.235000 8.508768 8.253272 9.060488 9.055973 8.637234 8.631896 2.509877 2.509492 0.000000 C22H23O3P 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 0 343.20736099999976 AuxInfo=1/0/N:18,19,10,11,26,24,25,20,21,22,23,12,13,16,17,14,15,6,7,5,8,9,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(21,22)(24,25)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.1,26.4/rA:49P4OOO1C3C3C3C3C3CCC3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2s6;s3s7;s6;s7;s6;s7;s8;s9;s5;s5;s10;s11;s12;s13;s14s20;s15s21;s16;s17;s24s25;s10;s10;s11;s11;s12;s13;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2662531 0.1299671 0.1174984 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= 21321 NPrTT= 107567 LenC2= 18329 LenP2D= 55169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 6.77D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 296 296 296 297 297 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1416.90521415299 -1416.54073897880 0.364475174190 -1416.94615340455 -0.405414425754 -1416.43519566411 0.510957740441 -1417.54238478002 -1.107189115909 -1417.54213405973 0.000250720293 -1417.55748739173 -0.015353332008 -1417.55839560368 -0.000908211948 -1417.55852662495 -0.000131021267 -1417.55855182816 -0.000025203211 -1417.55869505149 -0.000143223331 -1417.55869924195 -0.000004190461 -1417.55868493251 0.000014309447 -1417.55870559564 -0.000020663136 -1417.55870713088 -0.000001535232 -1417.55870714784 -0.000000016965 -1417.55870714867 -0.000000000831 -1417.55870714873 -0.000000000060 -1417.55870714875 -0.000000000015 -1417.55870715 19 1.410888144268e+03 -8.234241289965e+03 2.946908372374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 318724 IEndB= 318724 NGot= 939524096 MDV= 939320923 LenX= 939320923 LenY= 939221886 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523288 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= 750000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.10D-14 1.00D-09 XBig12= 4.96D+02 7.81D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.10D-14 1.00D-09 XBig12= 1.27D+02 2.05D+00. 147 vectors produced by pass 2 Test12= 2.10D-14 1.00D-09 XBig12= 5.00D-01 7.64D-02. 147 vectors produced by pass 3 Test12= 2.10D-14 1.00D-09 XBig12= 2.75D-04 1.41D-03. 104 vectors produced by pass 4 Test12= 2.10D-14 1.00D-09 XBig12= 4.92D-08 2.08D-05. 12 vectors produced by pass 5 Test12= 2.10D-14 1.00D-09 XBig12= 4.01D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 2.10D-14 1.00D-09 XBig12= 2.27D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 707 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 309.746 -0.030 231.158 -0.028 -27.077 256.401 500.261 -0.061 405.197 -0.064 -100.625 553.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9455.400S 2017-09-20T19:42:05.000+02:00 -76.50659 -18.80363 -18.80362 -18.75289 -9.96709 -9.96708 -9.94818 -9.93779 -9.93513 -9.93355 -9.93211 -9.93101 -9.91468 -9.91467 -9.90566 -9.90565 -9.90470 -9.90469 -9.90317 -9.90315 -9.90280 -9.90279 -9.89789 -9.89789 -9.87637 -9.87637 -6.47669 -4.69397 -4.69345 -4.69063 -0.98390 -0.95141 -0.89009 -0.80397 -0.77896 -0.77487 -0.71377 -0.71017 -0.70946 -0.70202 -0.67954 -0.66777 -0.65263 -0.64831 -0.61043 -0.57375 -0.56720 -0.56566 -0.56493 -0.55377 -0.53060 -0.51693 -0.51348 -0.49279 -0.47393 -0.45665 -0.43386 -0.43342 -0.43102 -0.42656 -0.42308 -0.41543 -0.40020 -0.39574 -0.39199 -0.38518 -0.37903 -0.37851 -0.37062 -0.36997 -0.36786 -0.36301 -0.35325 -0.34790 -0.34490 -0.33410 -0.32838 -0.32107 -0.31731 -0.31582 -0.31426 -0.31174 -0.30862 -0.29387 -0.29279 -0.29140 -0.28935 -0.28387 -0.28107 -0.25970 -0.25198 -0.24623 -0.24385 -0.22085 -0.22015 -0.20710 -0.20304 -0.08542 -0.06271 -0.05051 -0.03624 -0.03574 -0.02967 -0.02772 0.00599 0.02990 0.06094 0.07683 0.08034 0.09259 0.09586 0.10275 0.10289 0.10978 0.11376 0.11472 0.11854 0.12636 0.12824 0.12941 0.13536 0.13752 0.13959 0.14610 0.14766 0.15675 0.15714 0.16108 0.16510 0.17072 0.17253 0.17716 0.18515 0.18571 0.18795 0.18849 0.19368 0.19900 0.20530 0.21210 0.21248 0.22801 0.22896 0.23353 0.23570 0.24375 0.25262 0.25536 0.25882 0.26575 0.26630 0.26910 0.27157 0.27755 0.28309 0.28856 0.28878 0.29302 0.29661 0.30793 0.31067 0.32318 0.32531 0.33540 0.33594 0.33835 0.34545 0.35200 0.35594 0.35914 0.36161 0.36198 0.36557 0.37179 0.37197 0.37905 0.37919 0.38321 0.38644 0.38973 0.39246 0.40544 0.40968 0.41367 0.41509 0.41952 0.42452 0.42746 0.42780 0.43425 0.44448 0.44552 0.44891 0.45671 0.45705 0.46986 0.48015 0.48028 0.48936 0.49320 0.49939 0.50000 0.51562 0.52466 0.53420 0.53649 0.55324 0.56651 0.57614 0.57773 0.58700 0.59761 0.61522 0.61713 0.62668 0.63420 0.63621 0.64916 0.65144 0.65472 0.65962 0.66600 0.67977 0.70813 0.71133 0.72085 0.72216 0.74607 0.76579 0.76799 0.79471 0.81359 0.83090 0.83463 0.88199 0.88522 0.90374 0.90679 0.92021 0.92108 0.92956 0.93870 0.95441 0.96005 0.96785 0.97099 0.99574 1.00704 1.00722 1.01008 1.02294 1.02776 1.04889 1.05587 1.06839 1.09459 1.10060 1.10378 1.10750 1.12058 1.13212 1.15060 1.15085 1.15126 1.15716 1.18096 1.19366 1.21389 1.22055 1.23827 1.23877 1.27659 1.27721 1.29351 1.34128 1.36230 1.38391 1.41272 1.46526 1.47154 1.49871 1.60447 1.70812 1.78383 4.68444 4.79824 4.81847 6.38634 22.29029 22.29893 22.30005 22.51937 22.52971 22.53447 22.53802 22.57972 22.58116 22.59660 22.60351 22.61808 22.65048 22.66239 22.66624 22.66699 22.67893 22.69026 22.69035 22.75671 22.78395 22.78551 41.51397 41.53087 41.56608 166.77207 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 49 P O O O C 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 H H H 1.216701 -0.536374 -0.536313 -0.607161 -0.117186 0.357905 0.357913 0.209621 0.209610 -0.498739 -0.498696 -0.395416 -0.395393 -0.345204 -0.345237 -0.292495 -0.258915 -0.684128 -0.684111 -0.243833 -0.243840 -0.225187 -0.225166 -0.200567 -0.212497 -0.219981 0.204839 0.208955 0.208924 0.204828 0.234844 0.234847 0.291967 0.291926 0.283134 0.256015 0.257041 0.208747 0.216482 0.216476 0.208759 0.257031 0.226415 0.226417 0.229822 0.229824 0.239615 0.240148 0.237629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 P O O O C C C C C C C C C C C C C C C C C C C C C C 1.216701 -0.536374 -0.536313 -0.607161 -0.117186 0.357905 0.357913 0.209621 0.209610 -0.084945 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.2643 5.4246 15.8154 21.3193 38.9043 41.1115 66.5995 79.2118 87.8871 109.0204 119.0461 128.8333 131.6936 153.5920 184.0915 186.7390 193.1459 215.7397 231.9305 244.2841 273.0118 283.5204 319.4192 322.7904 346.5536 352.0216 397.5697 401.9222 438.1519 448.1489 448.6148 476.7150 496.5742 513.2550 524.7158 541.4715 552.5795 580.9516 590.5844 609.9135 645.5707 660.0640 700.3398 700.9584 734.1884 734.4886 755.2247 759.8495 762.1459 764.5904 765.4486 782.9782 783.9250 836.8829 853.2561 859.0597 873.6418 874.5901 935.6821 949.0818 949.1620 971.0200 971.3193 982.9947 983.0129 986.6222 986.7255 1008.8256 1016.0252 1024.6078 1029.5608 1032.6268 1053.9512 1055.1688 1067.0102 1067.8942 1082.5230 1091.7860 1108.4046 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