Gaussian 09 GINC-KIMIK2028 CBGUSER 000292681 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 393.30310319999967 0 1 AuxInfo=1/0/N:29,27,28,18,19,25,26,21,22,17,16,14,13,24,11,23,20,15,9,8,10,12,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:45SFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s8;s7;s10;s4s9;s10s12;s9;s1s14;s8;s15s16;s11;s11;s3;s18s20;s19s20;s3;;s23;s23;s24s25;s24s26;s24;s7;s13;s14;s16;s17;s18;s19;s21;s22;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12568.inp" -scrdir="/scratch/" chk=000292681.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292681 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 32 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 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 0 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 3 3 4 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 24 25 25 26 26 27 28 29 29 29 2 5 6 15 20 23 12 8 10 30 9 16 12 14 11 13 18 19 13 31 15 32 17 17 33 34 21 35 22 36 21 22 37 38 25 26 27 28 29 27 39 28 40 41 42 43 44 45 1.5836 1.4344 1.43 1.7096 1.3786 1.4113 1.2153 1.3999 1.4191 1.0201 1.4154 1.4219 1.4883 1.404 1.4773 1.3529 1.4086 1.4039 1.4687 1.0913 1.3934 1.1038 1.4129 1.3819 1.0874 1.0995 1.3883 1.0917 1.3943 1.0927 1.4108 1.4018 1.0893 1.0889 1.3977 1.3981 1.4058 1.4067 1.493 1.3959 1.0885 1.3952 1.0884 1.0898 1.0899 1.0985 1.1012 1.0988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 5 5 6 20 8 8 10 7 7 9 8 8 12 7 7 11 10 10 18 4 4 9 10 10 12 9 9 15 1 1 14 8 8 17 15 15 16 11 11 21 11 11 22 3 3 21 18 18 20 19 19 20 3 3 25 27 27 28 23 23 27 23 23 28 24 24 25 24 24 26 24 24 24 43 43 44 1 1 1 1 1 1 3 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 5 6 15 6 15 15 23 10 30 30 9 16 16 12 14 14 11 13 13 18 19 19 9 13 13 12 31 31 15 32 32 14 17 17 17 33 33 16 34 34 21 35 35 22 36 36 21 22 22 20 37 37 20 38 38 25 26 26 28 29 29 27 39 39 28 40 40 25 41 41 26 42 42 43 44 45 44 45 45 103.1096 103.486 102.1038 122.9709 110.4795 111.8146 118.926 120.9742 119.9897 119.0249 119.8023 119.7317 120.4659 120.8679 119.0751 120.0568 114.7389 120.7563 124.5036 120.2811 119.5228 120.1853 121.9465 123.3127 114.7407 122.8541 121.5871 115.556 120.5298 118.2154 121.2542 121.0379 119.0622 119.8985 119.0634 120.5325 120.4041 120.9662 119.2961 119.7364 120.3227 119.8881 119.7839 120.437 119.8241 119.7388 112.9135 124.9763 122.0888 118.5218 121.911 119.5658 118.4414 120.5581 121.0001 115.8879 120.8901 122.9512 119.7672 120.2068 120.0209 118.0439 120.3385 121.6136 118.0344 120.6724 121.2895 120.5931 119.943 119.4639 120.6085 119.8812 119.5094 112.5673 110.7196 112.3785 107.0161 106.7882 107.0401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 5 6 6 23 23 20 20 10 10 30 30 8 8 30 30 7 7 16 16 7 7 9 9 8 8 14 14 8 8 12 12 7 7 13 13 7 7 11 11 10 10 19 19 10 10 18 18 4 4 9 9 9 9 32 32 1 1 14 14 8 8 33 33 11 11 35 35 11 11 36 36 3 3 22 22 3 3 21 21 3 3 26 26 3 3 25 25 28 28 29 29 27 27 29 29 27 27 27 28 28 28 23 23 39 39 23 23 40 40 1 1 1 1 1 1 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 15 15 15 15 15 15 20 20 23 23 8 8 8 8 10 10 10 10 9 9 9 9 16 16 16 16 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 28 14 17 14 17 14 17 21 22 25 26 9 16 9 16 11 13 11 13 12 14 12 14 17 33 17 33 4 13 4 13 15 32 15 32 18 19 18 19 12 31 12 31 21 35 21 35 22 36 22 36 10 31 10 31 1 17 1 17 16 34 16 34 15 34 15 34 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 27 39 27 39 28 40 28 40 25 41 25 41 26 42 26 42 43 44 45 43 44 45 24 41 24 41 24 42 24 42 86.9957 -93.4385 -163.8741 15.6916 -23.0484 156.5174 -171.0199 10.6382 -121.2923 64.5132 0.17 -179.7257 -178.6014 1.503 -179.901 -0.2796 -1.118 178.5034 0.3754 -179.7748 -179.7297 0.1201 179.9508 0.0145 0.0559 -179.8805 179.0995 -0.7638 -0.7488 179.3879 -0.3492 179.3628 179.5019 -0.7861 -65.7297 115.464 114.6651 -64.1411 -0.175 179.184 179.4077 -1.2334 -179.3228 -0.1602 -0.5245 178.6381 179.4912 -0.5955 0.6837 -179.403 -179.1894 1.4159 0.6718 -178.7229 179.9626 0.4004 0.2595 -179.3027 -179.7912 -0.2047 -0.2203 179.3662 -0.007 -179.5917 179.9294 0.3447 0.1614 179.7259 -179.0021 0.5624 -0.471 179.2958 179.6156 -0.6176 -178.3503 2.0747 0.0461 -179.5289 178.3052 -1.4605 0.1079 -179.6578 -173.7405 5.5485 0.322 179.611 173.7266 -5.5864 -0.0477 -179.3606 0.4096 -179.6096 179.5878 -0.4313 -0.1256 179.5385 -179.3054 0.3587 26.8593 -92.8777 147.4813 -153.9646 86.2984 -33.3426 -0.4982 179.5208 -179.7777 0.2414 -0.0531 -179.7185 179.2554 -0.41 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 15452 LenP2D= 47656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.36D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00172 0.00323 0.00766 0.01168 0.01520 0.01569 0.01613 0.01666 0.01745 0.01805 0.01852 0.01891 0.01919 0.01955 0.01997 0.02012 0.02052 0.02062 0.02070 0.02074 0.02078 0.02079 0.02090 0.02100 0.02103 0.02114 0.02117 0.02127 0.02132 0.02138 0.02148 0.02160 0.02174 0.02197 0.02608 0.02797 0.04429 0.07163 0.07263 0.09668 0.13030 0.13510 0.13979 0.15101 0.15891 0.15931 0.15969 0.15980 0.15989 0.15999 0.16000 0.16002 0.16003 0.16009 0.16018 0.16037 0.16071 0.16185 0.16693 0.21960 0.22023 0.22300 0.22389 0.22802 0.22965 0.23424 0.23618 0.23738 0.24077 0.24548 0.24715 0.24841 0.24870 0.24951 0.24953 0.25025 0.25044 0.25219 0.25693 0.26675 0.28491 0.31820 0.32789 0.33247 0.33461 0.33693 0.33770 0.33823 0.34049 0.34525 0.34616 0.34667 0.34750 0.34838 0.34888 0.34911 0.34992 0.35018 0.35056 0.35147 0.37290 0.38695 0.40454 0.41375 0.41496 0.41709 0.41758 0.42297 0.42732 0.43175 0.44019 0.44264 0.44420 0.44489 0.44833 0.44971 0.45411 0.45480 0.45800 0.46052 0.46752 0.47579 0.48419 0.52101 0.54838 0.57508 0.93460 1.04320 RFO step: Lambda=-5.33782004D-09. 1 2 3 0.00100797 0.00000225 0.00000000 0.00000217 0.00000000 0.00000000 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 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 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 3.52052 3.04008 3.03358 3.52205 2.65357 2.69999 2.41323 2.63365 2.64757 1.93096 2.70232 2.69455 2.82985 2.67322 2.80070 2.62374 2.69215 2.68604 2.75766 2.06396 2.63538 2.07176 2.67251 2.64514 2.07072 2.06749 2.65603 2.07313 2.65763 2.06919 2.67441 2.67905 2.06658 2.06673 2.66218 2.66730 2.68275 2.68228 2.86992 2.66774 2.06744 2.66803 2.06905 2.07187 2.07175 2.08696 2.09248 2.08559 1.83579 1.85678 1.70581 2.13869 1.92545 1.94424 2.10915 2.14672 2.07034 2.06347 2.07525 2.10102 2.10691 2.10915 2.08200 2.09199 2.03185 2.08584 2.16547 2.11898 2.10158 2.06262 2.12384 2.15588 2.00340 2.14579 2.09176 2.04481 2.06233 2.06582 2.15501 2.07482 2.04383 2.16453 2.09293 2.09978 2.09047 2.05759 2.10617 2.11931 2.11329 2.10240 2.06564 2.11834 2.08600 2.07830 2.01759 2.16426 2.10007 2.08869 2.12015 2.07420 2.08334 2.09800 2.10160 2.03965 2.12648 2.11336 2.06000 2.10963 2.11328 2.07853 2.08299 2.12166 2.07582 2.10307 2.10425 2.11849 2.08476 2.07994 2.12009 2.08520 2.07785 1.94681 1.93792 1.94781 1.87040 1.88414 1.87315 1.65235 -1.48502 -2.72145 0.42437 -0.28564 2.86018 -2.80579 0.38990 -2.34979 0.88318 0.01274 -3.13308 -3.04912 0.08825 3.12419 -0.01060 -0.09684 3.05155 0.00221 3.13431 -3.13514 -0.00304 -3.13587 0.00514 0.00142 -3.14076 3.13595 -0.01762 0.00391 3.13351 0.00819 -3.14013 3.14039 -0.00793 -0.56582 2.57320 2.56863 -0.57554 -0.00714 3.08955 -3.14138 -0.04470 -3.14012 -0.06503 0.00398 3.07908 3.13827 -0.03918 -0.00581 3.09992 -3.13353 0.05184 0.02029 -3.07752 3.13368 -0.01245 -0.00082 3.13624 -3.13525 -0.00893 0.01080 3.13713 -0.00492 -3.13113 3.13725 0.01104 0.00084 3.12412 -3.07562 0.04766 0.00276 3.12082 -3.10313 0.01493 -3.09365 0.06577 -0.00402 -3.12778 3.08731 -0.03071 0.00224 -3.11577 -3.06019 0.07937 -0.00925 3.13031 3.06065 -0.06991 0.01426 -3.11631 0.00355 -3.14037 3.12024 -0.02368 0.00165 3.13341 -3.11499 0.01677 0.63125 -1.45368 2.74042 -2.53601 1.66225 -0.42684 0.00017 -3.13910 -3.13934 0.00458 -0.01041 3.14098 3.12016 -0.01164 0.00000 0.00003 0.00003 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00036 -0.00037 -0.00036 -0.00034 -0.00034 -0.00034 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00006 0.00006 -0.00013 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00004 0.00000 0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 0.00006 0.00002 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00009 -0.00009 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00005 0.00000 -0.00007 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00004 0.00004 0.00016 0.00016 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00004 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 -0.00006 -0.00004 -0.00005 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00001 -0.00004 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00476 -0.00483 -0.00474 -0.00472 -0.00480 -0.00471 -0.00002 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00001 3.52051 3.04014 3.03363 3.52192 2.65360 2.70001 2.41320 2.63364 2.64757 1.93096 2.70232 2.69455 2.82986 2.67322 2.80071 2.62373 2.69216 2.68604 2.75768 2.06396 2.63540 2.07176 2.67253 2.64513 2.07072 2.06749 2.65603 2.07313 2.65763 2.06919 2.67441 2.67904 2.06658 2.06673 2.66215 2.66733 2.68271 2.68232 2.86992 2.66778 2.06744 2.66799 2.06905 2.07187 2.07176 2.08694 2.09248 2.08563 1.83578 1.85678 1.70587 2.13871 1.92543 1.94421 2.10912 2.14671 2.07034 2.06347 2.07525 2.10102 2.10691 2.10916 2.08200 2.09198 2.03184 2.08584 2.16548 2.11897 2.10158 2.06263 2.12385 2.15589 2.00338 2.14580 2.09176 2.04480 2.06235 2.06582 2.15500 2.07483 2.04384 2.16450 2.09293 2.09978 2.09047 2.05761 2.10616 2.11931 2.11329 2.10239 2.06565 2.11834 2.08600 2.07830 2.01760 2.16425 2.10008 2.08868 2.12016 2.07420 2.08334 2.09801 2.10160 2.03968 2.12645 2.11336 2.06000 2.10972 2.11319 2.07853 2.08300 2.12165 2.07582 2.10305 2.10426 2.11849 2.08477 2.07993 2.12009 2.08519 2.07787 1.94682 1.93792 1.94780 1.87045 1.88414 1.87308 1.65236 -1.48500 -2.72144 0.42438 -0.28564 2.86018 -2.80575 0.38994 -2.34962 0.88334 0.01273 -3.13310 -3.04912 0.08824 3.12418 -0.01056 -0.09686 3.05158 0.00219 3.13431 -3.13515 -0.00303 -3.13585 0.00515 0.00143 -3.14076 3.13598 -0.01761 0.00391 3.13351 0.00818 -3.14015 3.14040 -0.00793 -0.56581 2.57319 2.56859 -0.57560 -0.00717 3.08950 -3.14136 -0.04469 -3.14013 -0.06505 0.00400 3.07908 3.13829 -0.03915 -0.00581 3.09992 -3.13353 0.05186 0.02031 -3.07749 3.13367 -0.01247 -0.00082 3.13623 -3.13521 -0.00893 0.01085 3.13713 -0.00496 -3.13112 3.13722 0.01106 0.00082 3.12410 -3.07562 0.04766 0.00276 3.12084 -3.10314 0.01495 -3.09364 0.06578 -0.00401 -3.12777 3.08731 -0.03072 0.00224 -3.11579 -3.06019 0.07936 -0.00923 3.13031 3.06067 -0.06992 0.01427 -3.11633 0.00357 -3.14039 3.12028 -0.02368 0.00166 3.13341 -3.11501 0.01674 0.62650 -1.45851 2.73568 -2.54073 1.65744 -0.43155 0.00015 -3.13909 -3.13935 0.00460 -0.01043 3.14097 3.12016 -0.01163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.008251 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.408853e-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 1 1 1 1 3 3 4 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 22 23 23 24 24 24 25 25 26 26 27 28 29 29 29 2 5 6 15 20 23 12 8 10 30 9 16 12 14 11 13 18 19 13 31 15 32 17 17 33 34 21 35 22 36 21 22 37 38 25 26 27 28 29 27 39 28 40 41 42 43 44 45 1.863 1.6087 1.6053 1.8638 1.4042 1.4288 1.277 1.3937 1.401 1.0218 1.43 1.4259 1.4975 1.4146 1.4821 1.3884 1.4246 1.4214 1.4593 1.0922 1.3946 1.0963 1.4142 1.3997 1.0958 1.0941 1.4055 1.0971 1.4064 1.095 1.4152 1.4177 1.0936 1.0937 1.4088 1.4115 1.4196 1.4194 1.5187 1.4117 1.094 1.4119 1.0949 1.0964 1.0963 1.1044 1.1073 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 5 5 6 20 8 8 10 7 7 9 8 8 12 7 7 11 10 10 18 4 4 9 10 10 12 9 9 15 1 1 14 8 8 17 15 15 16 11 11 21 11 11 22 3 3 21 18 18 20 19 19 20 3 3 25 27 27 28 23 23 27 23 23 28 24 24 25 24 24 26 24 24 24 43 43 44 1 1 1 1 1 1 3 7 7 7 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 5 6 15 6 15 15 23 10 30 30 9 16 16 12 14 14 11 13 13 18 19 19 9 13 13 12 31 31 15 32 32 14 17 17 17 33 33 16 34 34 21 35 35 22 36 36 21 22 22 20 37 37 20 38 38 25 26 26 28 29 29 27 39 39 28 40 40 25 41 41 26 42 42 43 44 45 44 45 45 105.1831 106.3859 97.7358 122.5381 110.3201 111.3965 120.8456 122.9977 118.6219 118.2282 118.9029 120.3793 120.7173 120.8456 119.29 119.8621 116.4167 119.5096 124.0724 121.4087 120.4115 118.1797 121.6868 123.523 114.7863 122.9449 119.8489 117.159 118.1629 118.3626 123.4732 118.8783 117.1026 124.0187 119.9162 120.3088 119.775 117.8915 120.6749 121.4277 121.0827 120.4588 118.3522 121.3719 119.5189 119.0779 115.5993 124.0031 120.325 119.6731 121.4757 118.8431 119.3667 120.2068 120.4126 116.8633 121.8382 121.0867 118.0293 120.873 121.0819 119.0912 119.3466 121.562 118.9356 120.497 120.5644 121.3805 119.4478 119.1716 121.4722 119.4732 119.0522 111.5437 111.0347 111.6013 107.1658 107.9531 107.3236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 5 6 6 23 23 20 20 10 10 30 30 8 8 30 30 7 7 16 16 7 7 9 9 8 8 14 14 8 8 12 12 7 7 13 13 7 7 11 11 10 10 19 19 10 10 18 18 4 4 9 9 9 9 32 32 1 1 14 14 8 8 33 33 11 11 35 35 11 11 36 36 3 3 22 22 3 3 21 21 3 3 26 26 3 3 25 25 28 28 29 29 27 27 29 29 27 27 27 28 28 28 23 23 39 39 23 23 40 1 1 1 1 1 1 3 3 3 3 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 15 15 15 15 15 15 20 20 23 23 8 8 8 8 10 10 10 10 9 9 9 9 16 16 16 16 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 18 18 18 18 19 19 19 19 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 27 27 27 27 28 28 28 14 17 14 17 14 17 21 22 25 26 9 16 9 16 11 13 11 13 12 14 12 14 17 33 17 33 4 13 4 13 15 32 15 32 18 19 18 19 12 31 12 31 21 35 21 35 22 36 22 36 10 31 10 31 1 17 1 17 16 34 16 34 15 34 15 34 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 27 39 27 39 28 40 28 40 25 41 25 41 26 42 26 42 43 44 45 43 44 45 24 41 24 41 24 42 24 94.6726 -85.0851 -155.9279 24.3144 -16.3659 163.8763 -160.7599 22.3398 -134.6328 50.6027 0.7297 -179.5123 -174.7014 5.0565 179.0031 -0.6073 -5.5487 174.8408 0.1266 179.5829 -179.6305 -0.1742 -179.6723 0.2943 0.0812 -179.9522 179.677 -1.0097 0.2238 179.5371 0.4692 -179.916 179.9309 -0.4544 -32.4191 147.4336 147.1716 -32.9757 -0.4088 177.0179 -179.9876 -2.5609 -179.9159 -3.7259 0.2283 176.4182 179.8099 -2.2448 -0.3328 177.6125 -179.5381 2.9703 1.1628 -176.3288 179.5469 -0.7132 -0.0467 179.6931 -179.6369 -0.5114 0.619 179.7445 -0.2822 -179.4007 179.751 0.6325 0.0482 178.9987 -176.22 2.7305 0.158 178.8098 -177.7961 0.8557 -177.2532 3.7686 -0.2301 -179.2083 176.8897 -1.7593 0.1283 -178.5206 -175.3362 4.5473 -0.5298 179.3538 175.3626 -4.0058 0.817 -178.5514 0.2037 -179.9301 178.7767 -1.357 0.0943 179.5309 -178.4756 0.961 36.1682 -83.2895 157.0148 -145.3026 95.2397 -24.456 0.0097 -179.8569 -179.8712 0.2622 -0.5962 179.9649 178.7718 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 393.30310319999967 AuxInfo=1/0/N:29,27,28,18,19,25,26,21,22,17,16,14,13,24,11,23,20,15,9,8,10,12,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:45SFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s8;s7;s10;s4s9;s10s12;s9;s1s14;s8;s15s16;s11;s11;s3;s18s20;s19s20;s3;;s23;s23;s24s25;s24s26;s24;s7;s13;s14;s16;s17;s18;s19;s21;s22;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.583578 0.000000 12.239058 12.680583 0.000000 5.363044 5.767616 8.809769 0.000000 1.434399 2.365509 12.841503 6.635455 0.000000 1.429995 2.368292 12.801135 5.145118 2.516933 0.000000 5.909019 6.434950 6.341154 4.090676 6.531173 6.591623 0.000000 4.509176 5.086537 7.736299 3.634604 5.172014 5.225943 1.399878 0.000000 4.009919 4.576314 8.444856 2.367734 5.003262 4.394265 2.435667 1.415383 0.000000 6.756347 7.242324 5.623144 3.587300 7.566133 7.214582 1.419147 2.453260 2.833727 0.000000 8.181041 8.645715 4.146237 4.869315 8.916225 8.680630 2.439503 3.750646 4.305710 1.477318 0.000000 5.207946 5.678545 7.935663 1.215301 6.336585 5.295082 2.875426 2.525857 1.488317 2.478549 3.863605 0.000000 6.477249 6.937057 6.492775 2.365278 7.486943 6.691000 2.409974 2.831706 2.490328 1.352891 2.505412 1.468683 0.000000 2.705646 3.353641 9.843707 2.840563 3.859701 3.004823 3.710185 2.430193 1.403984 4.237569 5.708221 2.505876 3.791062 0.000000 1.709584 2.562368 10.530363 4.232354 2.587685 2.604704 4.199732 2.799854 2.429013 5.077715 6.485066 3.788878 4.918552 1.393356 0.000000 3.988394 4.601590 8.611177 4.828410 4.294011 5.008127 2.440482 1.421940 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4.679025 5.997972 6.531615 3.774064 2.428615 5.924248 4.505997 7.919093 8.712144 7.034221 8.312181 2.818539 1.394258 1.401801 2.460976 0.000000 13.172291 13.492843 1.411335 9.500983 13.843112 13.717788 7.322224 8.699650 9.325665 6.509648 5.057347 8.710081 7.256698 10.724566 11.470953 9.624083 10.960193 4.799689 4.263637 2.403024 3.633182 2.874596 0.000000 15.387437 15.528892 4.174959 11.442199 16.143519 15.904372 9.700259 11.024398 11.534294 8.809419 7.448799 10.792984 9.377338 12.904631 13.718177 11.986910 13.283971 7.443866 6.366179 5.057466 6.369123 5.048830 2.768685 0.000000 13.974743 14.223122 2.380791 10.596489 14.572252 14.620981 8.130794 9.507448 10.246834 7.477330 6.041323 9.750146 8.327566 11.629269 12.276881 10.306642 11.659522 5.786040 5.210322 3.441053 4.605939 3.843740 1.397748 2.433615 0.000000 13.506178 13.801859 2.443888 9.383334 14.295546 13.928377 7.799906 9.125931 9.557588 6.784400 5.411132 8.743433 7.292285 10.946344 11.829142 10.190050 11.474570 5.330450 4.493163 3.076783 4.311776 3.203786 1.398099 2.433957 2.456470 0.000000 15.070906 15.233229 3.656553 11.517081 15.719283 15.695172 9.298183 10.651206 11.319801 8.578035 7.175566 10.743809 9.328306 12.693501 13.386618 11.486415 12.818564 7.050515 6.191342 4.662769 5.909566 4.835199 2.395216 1.405810 1.395947 2.815135 0.000000 14.637841 14.840172 3.697076 10.419262 15.461883 15.054629 9.009716 10.311864 10.702349 7.983845 6.655847 9.844744 8.422774 12.073301 12.977450 11.379415 12.648553 6.683378 5.603409 4.401555 5.684260 4.345349 2.394778 1.406709 2.814738 1.395224 2.432851 0.000000 16.657672 16.722532 5.666874 12.623285 17.447272 17.159800 11.063638 12.360016 12.821763 10.152075 8.834410 12.036959 10.650046 14.172063 15.009030 13.332172 14.608038 8.903231 7.682775 6.530060 7.854697 6.418770 4.261608 1.492974 3.798875 3.797400 2.513408 2.511834 0.000000 6.474590 6.988229 5.984688 5.110207 6.917798 7.292161 1.020075 2.104221 3.359686 2.111703 2.572032 3.895043 3.318345 4.529993 4.792018 2.638581 4.010914 2.934673 3.577401 4.754944 4.079741 4.571602 7.021634 9.462385 7.705315 7.670475 8.922626 8.889659 10.849334 0.000000 7.370962 7.795403 6.324403 2.607230 8.449608 7.447048 3.412132 3.922651 3.467438 2.137294 2.776413 2.175068 1.091330 4.665333 5.884408 5.344185 6.156441 3.788407 3.156734 5.022940 4.816981 4.339815 6.964518 8.934445 8.127003 6.801511 9.038899 7.877248 10.157046 4.237343 0.000000 2.894819 3.438046 10.480956 2.518490 4.238079 2.674141 4.590044 3.422496 2.157500 4.867200 6.339969 2.689886 4.137468 1.103769 2.180740 3.922261 3.439877 7.183098 7.103705 9.106607 8.546900 8.485733 11.305447 13.396335 12.273322 11.405473 13.287845 12.494775 14.623878 5.484085 4.824289 0.000000 4.843273 5.408340 8.345883 5.783705 4.902658 5.958922 2.683153 2.185243 3.449283 4.099136 4.963844 4.708559 4.876783 3.905986 3.419275 1.087371 2.147813 5.271920 5.927331 7.170213 6.418787 6.975281 9.395206 11.797343 9.966200 10.097509 11.179350 11.292103 13.158594 2.446972 5.953634 5.009618 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11.325843 11.390498 5.151632 6.468551 7.263981 4.671256 3.426180 6.960190 5.654057 8.599836 9.176005 7.232199 8.553530 2.170876 3.904239 2.166372 1.089257 3.436590 3.907020 6.661580 4.781513 4.681681 6.119567 6.042392 8.149902 4.756857 5.718992 9.300651 6.943416 9.254469 2.506526 4.996922 0.000000 11.135482 11.288892 2.759979 7.380788 11.929122 11.658919 5.561744 6.828729 7.300515 4.649897 3.418281 6.633005 5.254562 8.659599 9.475899 7.860729 9.109845 3.907365 2.161773 2.173233 3.447598 1.088860 2.601835 4.259177 3.426336 2.736154 4.170846 3.626534 5.540817 5.469208 4.989553 9.179582 7.809354 9.956738 4.998971 2.489927 4.332528 0.000000 13.846037 14.113049 2.587105 10.843127 14.344126 14.577441 8.013740 9.387214 10.255202 7.538561 6.121617 9.910700 8.523504 11.618475 12.152706 10.055481 11.423115 5.754943 5.437547 3.606728 4.575452 4.158512 2.162286 3.429313 1.088489 3.434596 2.174042 3.902971 4.685520 7.465347 8.456974 12.341295 9.608941 12.043714 6.607492 6.108572 4.645165 3.918565 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8.530233 8.858886 6.144845 4.849763 7.965605 6.542234 10.239022 11.143546 9.663777 10.930005 4.788226 4.033682 2.900646 3.939486 2.969917 2.181655 3.461035 3.446976 1.094894 3.918833 2.182724 4.740075 7.258233 5.949183 10.638068 9.655145 11.828912 5.686689 4.580226 4.391632 2.784645 4.339147 0.000000 16.542356 16.700332 4.583940 12.497174 17.371081 17.082428 10.642712 11.996012 12.542868 9.751338 8.339774 11.797166 10.365019 13.939176 14.704740 12.941184 14.285475 8.142670 7.332791 5.722643 6.940630 5.963714 3.422197 2.178969 2.168832 3.920429 1.096388 3.430439 2.760218 10.359996 9.890089 14.437078 12.702964 15.068871 9.077603 7.750830 7.066857 5.285411 2.518888 5.015175 0.000000 15.101198 15.601548 4.643350 10.346852 16.061302 15.291984 9.559988 10.796743 10.979723 8.355101 7.129925 9.920955 8.544458 12.328325 13.337098 11.998024 13.230511 7.228876 6.072230 5.153250 6.350548 4.984065 3.422574 2.178966 3.918450 2.167619 3.430577 1.096322 2.764684 9.624691 7.772765 12.605792 12.044702 14.168163 8.168033 6.322012 6.751689 4.319462 5.012266 2.501076 4.341320 0.000000 17.615216 17.808331 6.276585 13.015722 18.595535 17.944738 11.924792 13.215507 13.518779 10.825777 9.517584 12.538344 11.147431 14.883836 15.824037 14.326916 15.608540 9.584043 8.318075 7.183121 8.524322 7.060859 4.874923 2.181253 4.132551 4.606287 2.748796 3.412617 1.104374 11.835516 10.455058 15.215887 14.254602 16.491829 10.590948 8.489437 8.822207 6.159070 4.859832 5.552858 2.567689 3.728173 0.000000 17.942003 18.307773 6.230809 13.369096 18.847355 18.260167 12.163460 13.481392 13.823735 11.076678 9.721420 12.861470 11.442589 15.207601 16.131470 14.577850 15.882799 9.615032 8.655371 7.248645 8.472221 7.357062 4.851912 2.177093 4.322696 4.384409 3.041801 3.129238 1.107294 12.051085 10.752620 15.563080 14.473737 16.755118 10.541745 8.970024 8.622654 6.609709 5.151462 5.229394 3.117993 3.267043 1.779767 0.000000 17.143818 17.476062 6.292058 12.302114 18.162807 17.342838 11.592602 12.839953 13.016221 10.392954 9.153159 11.928649 10.565817 14.359455 15.382928 14.035479 15.276567 9.300961 7.955101 7.023934 8.340718 6.796271 4.875573 2.181418 4.630260 4.105167 3.446848 2.706207 1.103648 11.619232 9.770830 14.610778 14.058733 16.211190 10.296117 8.074853 8.706981 5.915043 5.595046 4.805831 3.782250 2.487024 1.785795 1.780988 0.000000 0.6325295 0.0388245 0.0373712 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= 290 290 290 290 290 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 22155 NPrTT= 114182 LenC2= 15253 LenP2D= 46941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.12D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1698.77259675950 -1698.14958369180 0.623013067698 -1698.96210052897 -0.812516837168 -1697.44383507222 1.518265456748 -1699.50934295549 -2.065507883263 -1699.49960380422 0.009739151268 -1699.52059857877 -0.020994774555 -1699.54173175924 -0.021133180464 -1699.54239865950 -0.000666900258 -1699.54248732861 -0.000088669111 -1699.54250237910 -0.000015050495 -1699.54272358993 -0.000221210827 -1699.54273616356 -0.000012573634 -1699.54272688472 0.000009278845 -1699.54273789563 -0.000011010917 -1699.54273835271 -0.000000457075 -1699.54273836300 -0.000000010294 -1699.54273836346 -0.000000000458 -1699.54273836348 -0.000000000016 -1699.54273836360 -0.000000000118 -1699.54273836 20 1.695023037068e+03 -9.140638288286e+03 3.167349879334e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 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. -4.86537698e+00 -1.51996945e+00 -1.46965539e+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 16 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.093244886 0.000059784 -0.019441741 0.011503220 -0.106294868 0.094932846 -0.009212896 -0.000287059 -0.005213693 0.027600001 0.046132829 0.065935994 0.094692484 -0.059499530 -0.160909813 0.054317957 0.167903459 0.096082297 0.004014340 0.011999023 0.012864749 -0.011535259 -0.007703018 -0.012060387 -0.000028949 -0.000153629 -0.001898194 0.000067129 -0.019853303 -0.026355573 0.008139963 0.001792402 0.005036119 -0.027350361 -0.038578504 -0.054850515 0.010733130 0.011691031 0.019985047 0.006962510 0.007301895 0.012194008 -0.065380498 -0.001609588 -0.011727284 -0.006718835 0.003700040 0.003153987 0.015691323 -0.010367011 -0.009230634 0.008583602 0.001074522 -0.006762902 0.003637408 -0.000996233 0.007478881 0.004845115 0.006471350 -0.010649056 -0.001962734 -0.000166200 -0.000111441 -0.006664577 -0.003272993 0.003945952 0.001346988 -0.000701540 -0.009390112 -0.003471146 -0.003111706 0.004075706 0.000417955 -0.000790047 -0.002543182 0.003087973 0.004183383 -0.000261121 -0.003305339 -0.004903152 -0.000339952 -0.001203942 0.001937068 0.004716147 -0.010919740 -0.003651054 0.006885794 -0.001189201 -0.000470726 -0.000141223 -0.003017986 -0.000394177 -0.001453278 -0.002834804 -0.001862503 -0.002822235 -0.001778713 -0.002741150 -0.003988333 -0.001044901 0.001588812 0.001726416 0.002005928 0.001743242 -0.001317813 0.001216685 -0.000773633 0.001020770 -0.002155171 0.000609388 -0.001657283 -0.001981556 -0.001364527 0.001278969 0.001988013 -0.000385821 -0.003102539 0.002114953 0.003648197 0.000292379 -0.002549146 -0.003450133 -0.000106737 -0.001576383 0.001505254 0.003536036 -0.000292461 -0.003556497 -0.001674757 -0.004242338 0.001579724 -0.000497341 0.000695143 0.002017200 0.003365045 0.167903459 0.030986242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1699.65147506287 -1699.65149454519 -0.000019482322 -1699.65149417492 0.000000370273 -1699.65149456651 -0.000000391597 -1699.65149457338 -0.000000006869 -1699.65149457441 -0.000000001028 -1699.65149457571 -0.000000001297 -1699.65149457561 0.000000000099 -1699.65149457567 -0.000000000066 -1699.65149458 9 1.692368186022e+03 -9.011913104514e+03 3.105001853705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349300 IEndB= 349300 NGot= 939524096 MDV= 939300667 LenX= 939300667 LenY= 939191326 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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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 S F 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 C H H H H H H H H H H H H H H H H 1.082749 -0.346849 -0.296198 -0.248015 -0.482767 -0.470655 -0.489761 0.270070 0.196888 0.296586 0.341778 0.137946 -0.437068 -0.331603 -0.170895 -0.377337 -0.189282 -0.383783 -0.372727 0.328323 -0.391750 -0.367182 0.331908 0.438166 -0.378038 -0.356662 -0.346030 -0.374164 -0.802743 0.330953 0.265787 0.328073 0.249996 0.290207 0.234336 0.256201 0.264512 0.276031 0.257823 0.264646 0.237250 0.237745 0.228134 0.239788 0.227611 0.00000 -5.24434854e+00 -8.23914456e-01 -2.05513018e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.3298 -2.0942 -5.2236 14.4691 -233.3112 -178.4964 -177.4057 -0.7633 -33.7707 -1.5756 -36.9067 17.9080 18.9987 -0.7633 -33.7707 -1.5756 -1369.0057 42.0020 -81.3365 -124.3769 -82.5364 -10.2407 -112.6784 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-0.000000372 0.000011681 0.000003120 393.30310319999967 AuxInfo=1/0/N:29,27,28,18,19,25,26,21,22,17,16,14,13,24,11,23,20,15,9,8,10,12,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:45SFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s8;s7;s10;s4s9;s10s12;s9;s1s14;s8;s15s16;s11;s11;s3;s18s20;s19s20;s3;;s23;s23;s24s25;s24s26;s24;s7;s13;s14;s16;s17;s18;s19;s21;s22;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000292681 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C22H16FNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.30310319999967 0 1 AuxInfo=1/0/N:29,27,28,18,19,25,26,21,22,17,16,14,13,24,11,23,20,15,9,8,10,12,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:45SFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s8;s7;s10;s4s9;s10s12;s9;s1s14;s8;s15s16;s11;s11;s3;s18s20;s19s20;s3;;s23;s23;s24s25;s24s26;s24;s7;s13;s14;s16;s17;s18;s19;s21;s22;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10434.inp" -scrdir="/scratch/" chk=000292681-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 000292681 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 32 19 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 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 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 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 0 1 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 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000117 0.000037 0.116349 0.025603 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.621741e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2514.8915145731 330 772 330 106 106 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 45 45 45 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 0 393.30310319999967 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14.883837 15.824038 14.326917 15.608541 9.584044 8.318076 7.183121 8.524322 7.060859 4.874923 2.181253 4.132551 4.606287 2.748795 3.412617 1.104374 11.835517 10.455058 15.215887 14.254602 16.491828 10.590948 8.489437 8.822208 6.159071 4.859832 5.552858 2.567689 3.728174 0.000000 17.942003 18.307773 6.230809 13.369096 18.847355 18.260167 12.163460 13.481392 13.823735 11.076678 9.721420 12.861470 11.442589 15.207601 16.131470 14.577850 15.882800 9.615032 8.655371 7.248645 8.472221 7.357062 4.851912 2.177093 4.322696 4.384409 3.041800 3.129238 1.107294 12.051085 10.752620 15.563080 14.473737 16.755118 10.541744 8.970024 8.622654 6.609709 5.151461 5.229394 3.117993 3.267043 1.779768 0.000000 17.143818 17.476062 6.292059 12.302115 18.162808 17.342838 11.592601 12.839953 13.016221 10.392954 9.153160 11.928649 10.565817 14.359455 15.382928 14.035479 15.276567 9.300961 7.955102 7.023934 8.340717 6.796271 4.875573 2.181418 4.630260 4.105168 3.446848 2.706207 1.103648 11.619232 9.770831 14.610778 14.058733 16.211190 10.296117 8.074853 8.706982 5.915043 5.595045 4.805831 3.782250 2.487024 1.785796 1.780989 0.000000 C22H16FNO4S 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 0 393.30310319999967 AuxInfo=1/0/N:29,27,28,18,19,25,26,21,22,17,16,14,13,24,11,23,20,15,9,8,10,12,2,7,4,5,6,3,1/E:(2,3)(4,5)(6,7)(8,9)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1,27.1/rA:45SFOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;;s7;s8;s7;s10;s4s9;s10s12;s9;s1s14;s8;s15s16;s11;s11;s3;s18s20;s19s20;s3;;s23;s23;s24s25;s24s26;s24;s7;s13;s14;s16;s17;s18;s19;s21;s22;s25;s26;s27;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6325295 0.0388245 0.0373712 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= 22155 NPrTT= 114182 LenC2= 15253 LenP2D= 46941. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.12D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 289 289 289 289 289 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1698.82669995607 -1697.94413493944 0.882565016635 -1698.72098524508 -0.776850305638 -1696.43726075942 2.283724485657 -1699.36722365857 -2.929962899150 -1699.31914947876 0.048074179806 -1699.57244920180 -0.253299723033 -1699.62392276146 -0.051473559666 -1699.63964693565 -0.015724174187 -1699.64950989974 -0.009862964091 -1699.65123846838 -0.001728568640 -1699.65132753905 -0.000089070673 -1699.65135774899 -0.000030209938 -1699.65136170929 -0.000003960298 -1699.65134037058 0.000021338708 -1699.65135247297 -0.000012102393 -1699.65133963054 0.000012842434 -1699.65135332288 -0.000013692337 -1699.65135402052 -0.000000697647 -1699.65135405075 -0.000000030231 -1699.65135405404 -0.000000003281 -1699.65135405434 -0.000000000302 -1699.65135405445 -0.000000000111 -1699.65135405442 0.000000000031 -1699.65135405 24 1.692368954522e+03 -9.011914397376e+03 3.105002574227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349840 IEndB= 349840 NGot= 402653184 MDV= 402429215 LenX= 402429215 LenY= 402319874 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652400 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= 570000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.37D-14 1.00D-09 XBig12= 1.45D+03 1.64D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.37D-14 1.00D-09 XBig12= 5.67D+02 7.00D+00. 135 vectors produced by pass 2 Test12= 2.37D-14 1.00D-09 XBig12= 2.02D+00 2.78D-01. 135 vectors produced by pass 3 Test12= 2.37D-14 1.00D-09 XBig12= 2.26D-03 1.49D-02. 116 vectors produced by pass 4 Test12= 2.37D-14 1.00D-09 XBig12= 1.06D-06 9.75D-05. 26 vectors produced by pass 5 Test12= 2.37D-14 1.00D-09 XBig12= 1.69D-10 1.31D-06. 3 vectors produced by pass 6 Test12= 2.37D-14 1.00D-09 XBig12= 3.13D-14 2.90D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 685 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 592.946 -4.876 272.832 -17.943 -5.498 153.399 905.663 21.670 749.826 -48.748 -18.556 314.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7695.700S Mon Apr 9 22:41:17 2018 -88.33493 -24.25039 -18.82809 -18.80582 -18.80458 -18.74243 -14.09181 -10.00628 -10.00247 -9.99996 -9.99159 -9.98778 -9.98614 -9.96552 -9.96024 -9.95773 -9.95558 -9.95546 -9.94934 -9.94514 -9.94039 -9.94010 -9.93520 -9.93010 -9.92775 -9.92708 -9.92684 -9.92584 -9.90753 -7.92560 -5.94548 -5.94393 -5.94275 -1.05264 -1.00921 -0.99066 -0.94423 -0.93252 -0.92359 -0.83532 -0.81836 -0.80024 -0.76588 -0.74974 -0.73412 -0.72278 -0.71681 -0.70178 -0.69843 -0.66906 -0.64327 -0.61930 -0.61010 -0.59863 -0.58775 -0.58113 -0.57069 -0.54632 -0.54117 -0.52114 -0.51903 -0.50990 -0.47286 -0.46770 -0.46298 -0.45851 -0.44966 -0.44233 -0.44134 -0.43553 -0.43142 -0.42348 -0.42279 -0.41649 -0.41344 -0.40948 -0.39834 -0.38928 -0.38796 -0.38241 -0.38182 -0.37252 -0.36506 -0.36047 -0.35595 -0.34917 -0.34646 -0.33964 -0.33706 -0.33102 -0.32076 -0.31840 -0.31353 -0.31097 -0.30364 -0.28469 -0.27905 -0.27676 -0.27025 -0.26958 -0.26578 -0.24913 -0.24399 -0.22295 -0.21317 -0.20415 -0.14838 -0.11583 -0.10056 -0.08449 -0.07752 -0.05939 -0.05760 -0.05299 -0.03629 -0.01059 0.00456 0.01385 0.01976 0.04246 0.06113 0.06531 0.07325 0.07649 0.07966 0.09383 0.09869 0.10442 0.11617 0.11852 0.12095 0.12427 0.12920 0.12974 0.13358 0.13867 0.13968 0.14249 0.15462 0.15492 0.15954 0.16080 0.16765 0.17842 0.18284 0.18405 0.19203 0.20278 0.20307 0.21266 0.22287 0.22577 0.23320 0.23743 0.24185 0.25001 0.25459 0.26075 0.26423 0.27276 0.27591 0.27705 0.28475 0.28811 0.29301 0.29633 0.30259 0.30435 0.30911 0.31067 0.31698 0.32158 0.32414 0.32864 0.33064 0.33464 0.33622 0.34224 0.34682 0.35093 0.35449 0.35645 0.36284 0.36491 0.36734 0.36869 0.37450 0.37657 0.38189 0.38690 0.39221 0.39577 0.39925 0.40095 0.40257 0.40969 0.41542 0.42052 0.42430 0.43064 0.43491 0.44071 0.45163 0.45961 0.46153 0.47851 0.48389 0.48947 0.49367 0.50785 0.51051 0.51631 0.52466 0.52786 0.54367 0.57003 0.57323 0.58081 0.58383 0.59080 0.59547 0.60166 0.60684 0.60948 0.61198 0.62566 0.62875 0.63192 0.63449 0.64752 0.66001 0.66970 0.68275 0.71005 0.71417 0.72539 0.73874 0.74834 0.76151 0.76839 0.77730 0.78412 0.79731 0.80583 0.81174 0.82807 0.84406 0.85477 0.86156 0.87810 0.88213 0.88410 0.89223 0.90714 0.90987 0.91922 0.92692 0.94091 0.94344 0.94942 0.95596 0.96604 0.97065 0.98957 0.99439 1.01295 1.02756 1.02985 1.03576 1.04920 1.05449 1.06495 1.07386 1.10007 1.11528 1.12132 1.13945 1.15733 1.16619 1.17415 1.18868 1.21324 1.22986 1.25873 1.31131 1.31699 1.32866 1.35365 1.37257 1.39928 1.41535 1.42514 1.44087 1.45381 1.68750 1.73908 1.78329 4.98167 5.03310 5.07023 7.27980 22.21961 22.28326 22.36016 22.45488 22.49218 22.49817 22.53208 22.53939 22.54995 22.55578 22.56713 22.59009 22.63061 22.63588 22.65602 22.66426 22.67936 22.69408 22.71431 22.74424 22.75111 22.75647 31.46539 41.40114 41.40705 41.55093 41.56256 52.85855 191.51007 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 S F 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 C H H H H H H H H H H H H H H H H 1.082722 -0.346857 -0.296250 -0.247995 -0.482754 -0.470696 -0.489631 0.269967 0.196834 0.296383 0.341969 0.137901 -0.437061 -0.331624 -0.170566 -0.377214 -0.189361 -0.383785 -0.372866 0.328452 -0.391784 -0.367173 0.332023 0.438275 -0.378209 -0.356704 -0.346083 -0.374122 -0.802760 0.330947 0.265770 0.328035 0.249980 0.290212 0.234339 0.256182 0.264482 0.276028 0.257841 0.264668 0.237241 0.237751 0.228121 0.239773 0.227600 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F 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 C 1.082722 -0.346857 -0.296250 -0.247995 -0.482754 -0.470696 -0.158684 0.269967 0.196834 0.296383 0.341969 0.137901 -0.171291 -0.003589 -0.170566 -0.127234 0.100851 -0.149447 -0.116684 0.328452 -0.127303 -0.091145 0.332023 0.438275 -0.120368 -0.092036 -0.108842 -0.136371 -0.107265 0.00000 -5.31080622e+00 -2.04800306e+00 -7.92573215e-02 5.92946157e+02 -4.87583153e+00 2.72832438e+02 -1.79428105e+01 -5.49771872e+00 1.53399167e+02 -12.3629 -6.9077 -5.2153 -0.0005 0.0014 0.0017 2.2988 7.6220 16.9361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.9536 5.6692 16.7199 23.5966 29.5031 33.5981 58.3119 71.4202 73.3191 102.4495 117.3216 132.3565 154.3522 172.8526 185.0498 194.4771 211.3833 231.9727 251.8982 266.8512 295.7544 305.8348 328.1641 342.2628 358.0784 375.5389 379.3826 393.4573 410.6886 415.3595 431.2222 440.2402 481.1809 493.7441 503.3070 513.7464 528.4502 538.8873 559.2841 584.6147 599.6670 618.6252 624.5089 631.8283 647.4115 665.2176 678.1513 699.2135 720.5920 737.7307 758.0765 770.1227 790.4376 824.0632 825.2809 827.9373 833.1300 838.3752 848.5634 856.9539 858.7263 868.5427 916.4686 948.2641 952.0781 955.6110 966.2069 967.8837 975.6249 986.2258 994.3010 1001.1674 1006.9215 1038.6813 1047.6234 1049.5062 1084.2558 1115.3214 1123.2113 1151.4251 1153.1612 1177.6188 1192.3128 1217.9363 1229.5147 1235.5992 1250.1430 1256.2430 1290.9408 1298.2918 1308.0802 1335.4161 1365.9236 1375.5638 1392.3557 1399.8565 1406.1576 1416.3271 1426.4313 1460.7228 1472.3691 1474.4990 1487.1276 1493.5464 1499.1949 1544.1127 1570.3822 1585.5658 1593.7349 1599.0355 1610.5703 1621.7596 1629.6123 2977.9556 3059.2217 3088.0754 3122.3510 3129.7706 3132.2171 3138.3300 3146.8131 3146.8804 3157.9537 3168.7866 3170.3542 3170.8239 3173.4558 3185.1030 3542.6587 1.0216 6.7092 10.1850 5.9699 6.0524 5.1802 5.7074 5.9037 5.3781 10.2610 7.4493 5.5609 7.0154 6.3952 4.5378 8.3011 11.1049 8.5204 7.5681 8.0433 7.7725 4.4024 5.8065 5.8414 6.4854 5.9265 6.0326 4.4058 2.9399 3.0190 9.6373 4.0653 3.4630 4.2023 7.2891 4.2857 5.1945 4.9998 7.0841 5.1750 5.0711 1.4381 6.8603 5.9044 5.8291 4.4640 3.4509 4.1041 4.0983 4.0920 5.5184 2.8141 4.5917 1.6433 1.5496 1.5225 2.0092 1.5201 2.0261 5.1688 7.2137 1.7229 6.0142 1.3095 1.3603 1.3540 1.3720 1.3652 1.3452 1.4001 16.8513 2.9130 2.8560 3.2726 1.5501 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