Gaussian 09 GINC-KIMIK2028 CBGUSER 000253345 EM64L-G09RevD.01 15-Feb-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 316.3133999999998 0 1 AuxInfo=1/0/N:17,18,13,14,22,21,20,19,7,8,10,11,9,16,15,12,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.2/rA:46SSOONN2CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s5;s3s7;s4s8;s1s2s6;s3;s4;s2;s6s15;s13;s14;s15;s16;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15014.inp" -scrdir="/scratch/" chk=000253345.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 000253345 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 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 9 12 12 15 10 13 11 14 7 8 9 12 16 10 23 24 11 25 26 27 28 29 30 31 32 17 33 34 18 35 36 16 19 20 37 38 39 40 41 42 21 43 22 44 22 45 46 1.8583 1.7284 1.7968 1.7473 1.4488 1.451 1.4472 1.4512 1.4937 1.4933 1.4621 1.3059 1.4231 1.5371 1.1107 1.1155 1.5386 1.112 1.1122 1.1099 1.113 1.1036 1.1039 1.1028 1.103 1.519 1.1042 1.1039 1.5187 1.104 1.104 1.4229 1.3903 1.4031 1.0984 1.0983 1.0943 1.0985 1.0985 1.0945 1.3966 1.0886 1.3934 1.0888 1.4076 1.0893 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 12 10 11 7 7 8 12 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 5 5 27 3 3 3 7 7 29 4 4 4 8 8 31 1 1 2 3 3 3 17 17 33 4 4 4 18 18 35 2 2 16 6 6 15 13 13 13 37 37 38 14 14 14 40 40 41 15 15 21 16 16 22 19 19 22 20 20 21 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 15 13 14 8 9 9 16 10 23 24 23 24 24 11 25 26 25 26 26 5 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 2 6 6 17 33 34 33 34 34 18 35 36 35 36 36 16 19 19 15 20 20 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 22 45 45 21 46 46 104.6682 89.7463 113.3314 113.5039 112.7316 113.8406 114.0187 111.709 109.105 113.5781 109.4707 110.1125 108.3154 106.1065 107.3264 113.5695 111.5078 109.698 108.8827 105.7954 103.4398 105.9022 109.7433 114.7604 114.8304 107.6765 102.403 109.7475 109.2628 112.8032 112.2206 110.1027 102.5874 109.5542 109.9522 112.6095 112.1099 109.794 118.7613 126.7873 114.4475 103.9556 108.9025 108.859 112.5026 112.487 109.8755 103.9222 108.8882 108.8837 112.4758 112.4826 109.9259 109.4552 129.0897 121.4551 114.6416 125.2198 120.1385 110.9493 110.948 111.5722 106.4707 108.3548 108.3586 110.9843 110.9777 111.5828 106.4609 108.3232 108.3209 117.8996 121.2137 120.8867 118.0966 120.1155 121.7878 121.0788 119.638 119.2832 121.3314 119.531 119.1376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 9 9 15 15 12 12 13 13 13 10 10 10 14 14 14 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 16 16 12 12 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 2 2 19 19 2 2 16 16 6 6 15 15 15 15 43 43 16 16 44 44 19 19 45 45 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 12 12 12 12 15 15 10 10 10 13 13 13 11 11 11 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 27 28 2 6 1 6 16 19 7 29 30 17 33 34 8 31 32 18 35 36 10 23 24 10 23 24 11 25 26 11 25 26 1 27 28 1 27 28 1 2 15 20 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 6 20 6 20 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 123.6744 -115.2723 0.6846 174.68 -6.076 179.3597 0.0248 0.0998 -179.9666 174.9766 54.9387 -65.8779 -179.8402 -59.7118 60.0706 -178.0928 62.0833 -58.6641 -179.9051 -59.8328 60.0168 -154.784 81.9705 -36.4119 73.3325 -49.913 -168.2954 90.6049 -30.8159 -150.2301 -137.5998 100.9793 -18.4348 -115.7622 129.3747 3.7935 112.9815 -1.8815 -127.4628 -179.4148 -0.1428 0.2262 -179.8617 165.5637 -76.5485 48.5166 -69.1511 48.7368 173.8018 46.4703 164.3581 -70.5768 -177.7561 -60.0793 64.3324 -53.9356 63.7412 -171.8471 61.4064 179.0832 -56.5051 -58.9887 59.1523 -179.9162 -176.6516 -58.5106 62.4208 58.6147 176.7557 -62.3128 -59.1477 59.0225 179.9337 -176.7603 -58.5902 62.321 58.463 176.6332 -62.4557 -0.2027 179.8803 179.8577 -0.0592 -179.8962 0.0548 0.0304 179.9814 -179.8666 0.2332 0.041 -179.8592 0.0145 179.958 -179.9367 0.0068 0.0031 -179.9513 179.9016 -0.0528 -0.0318 179.9228 -179.9755 -0.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87268 LenC2= 14077 LenP2D= 41504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.86D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00230 0.00319 0.00343 0.00501 0.00517 0.00567 0.00858 0.00971 0.01009 0.01019 0.01087 0.01263 0.01485 0.01769 0.01841 0.01918 0.02042 0.02057 0.02080 0.02089 0.02124 0.02155 0.02189 0.03675 0.03847 0.04227 0.04419 0.05355 0.05359 0.05395 0.05436 0.05501 0.05548 0.05680 0.05714 0.05715 0.05719 0.05732 0.05765 0.05791 0.05839 0.07027 0.09432 0.09682 0.09741 0.10839 0.11025 0.11112 0.11485 0.12383 0.12830 0.13148 0.13429 0.13506 0.13579 0.13611 0.14264 0.15955 0.15997 0.15999 0.16000 0.16000 0.16000 0.16004 0.16011 0.16027 0.16084 0.21243 0.21928 0.21938 0.21993 0.22034 0.22220 0.22613 0.22880 0.23487 0.23929 0.24728 0.24922 0.25000 0.25222 0.25331 0.26691 0.27300 0.28216 0.28821 0.29148 0.29804 0.30480 0.30888 0.31983 0.32149 0.32363 0.32390 0.32461 0.32509 0.32687 0.32952 0.33227 0.33239 0.33246 0.33250 0.33264 0.33363 0.33453 0.33711 0.33851 0.33859 0.33867 0.34141 0.34312 0.34400 0.34800 0.34908 0.34951 0.35027 0.37249 0.37809 0.38023 0.38324 0.38368 0.38653 0.40817 0.41728 0.42273 0.43767 0.45551 0.46053 0.48292 0.55618 0.62363 RFO step: Lambda=-1.82473697D-08. 1 2 0.00070614 0.00000028 0.00000017 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 4.08145 3.36370 3.53655 3.43191 2.77092 2.78145 2.76502 2.78231 2.79636 2.78999 2.61504 2.49615 2.66373 2.91749 2.08820 2.08796 2.91947 2.08880 2.08888 2.07345 2.07653 2.09420 2.10064 2.10234 2.10097 2.88815 2.10188 2.10336 2.88742 2.10325 2.10254 2.71166 2.65989 2.67402 2.08580 2.08560 2.08862 2.08539 2.08558 2.08855 2.67336 2.06798 2.66429 2.06780 2.68373 2.06980 2.06991 1.72525 1.51755 1.96431 1.96689 2.07339 2.09361 2.09527 1.96816 2.01511 1.90306 1.88965 1.88146 1.89302 1.87715 2.00505 1.90490 1.89768 1.89932 1.87824 1.87436 2.03383 1.68135 1.69248 1.99907 2.00047 2.01158 1.83043 1.93193 1.92617 1.92847 1.94974 1.89698 1.83715 1.92513 1.93816 1.94094 1.93261 1.89021 2.06747 2.21526 2.00045 1.87662 1.91029 1.91507 1.94042 1.93778 1.88371 1.87721 1.91148 1.91251 1.93942 1.93939 1.88385 1.92449 2.23705 2.12165 2.01410 2.18339 2.08567 1.92932 1.92628 1.92743 1.88976 1.89561 1.89448 1.92807 1.92814 1.92739 1.88983 1.89465 1.89478 2.06240 2.11818 2.10261 2.07813 2.08196 2.12310 2.10860 2.08330 2.09129 2.10992 2.08712 2.08614 1.92683 -2.23584 -0.20271 3.00389 -0.13628 3.13794 -0.00491 0.00588 -3.13486 2.96201 0.88195 -1.21884 -3.13713 -1.02732 1.03668 3.12068 1.02543 -1.07025 3.12749 -1.04606 1.01730 -1.62824 2.53447 0.49704 1.29525 -0.82523 -2.86265 1.32813 -0.81009 -2.84968 -1.59514 2.54982 0.51023 -1.52702 2.81337 0.43140 1.39372 -0.54907 -2.93104 -3.14061 0.00237 0.00254 3.13708 3.04602 -1.15478 0.95939 -1.10510 0.97729 3.09145 0.92255 3.00494 -1.16409 3.03450 -1.16391 0.93859 -1.10746 0.97731 3.07981 0.91848 3.00324 -1.17744 -1.04957 1.04059 3.13542 -3.14031 -1.05015 1.04467 1.04547 3.13562 -1.05274 -1.05207 1.03857 3.13494 3.13914 -1.05341 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-0.00003 0.00002 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00007 0.00002 -0.00009 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00000 -0.00011 -0.00008 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00001 0.00003 -0.00013 0.00010 0.00003 -0.00002 -0.00007 0.00008 0.00004 -0.00004 0.00000 0.00009 0.00001 0.00009 0.00002 -0.00013 -0.00010 0.00004 -0.00004 -0.00005 0.00009 0.00001 -0.00008 0.00000 0.00001 -0.00002 0.00008 -0.00007 0.00000 -0.00001 -0.00004 0.00001 0.00011 -0.00011 0.00002 0.00010 -0.00007 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00002 -0.00003 0.00005 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 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-0.00004 -0.00002 -0.00004 -0.00003 4.08139 3.36372 3.53646 3.43191 2.77089 2.78144 2.76502 2.78233 2.79636 2.78988 2.61496 2.49614 2.66374 2.91749 2.08817 2.08800 2.91947 2.08880 2.08891 2.07347 2.07652 2.09418 2.10064 2.10232 2.10099 2.88813 2.10187 2.10335 2.88740 2.10324 2.10253 2.71164 2.65989 2.67401 2.08580 2.08560 2.08862 2.08538 2.08558 2.08855 2.67335 2.06798 2.66428 2.06779 2.68372 2.06980 2.06991 1.72522 1.51759 1.96434 1.96688 2.07342 2.09348 2.09538 1.96819 2.01509 1.90299 1.88973 1.88150 1.89298 1.87716 2.00514 1.90492 1.89777 1.89934 1.87811 1.87427 2.03388 1.68130 1.69243 1.99916 2.00048 2.01149 1.83043 1.93194 1.92615 1.92854 1.94967 1.89698 1.83714 1.92509 1.93817 1.94106 1.93250 1.89024 2.06757 2.21519 2.00042 1.87661 1.91029 1.91507 1.94041 1.93779 1.88373 1.87720 1.91149 1.91247 1.93940 1.93942 1.88387 1.92445 2.23710 2.12163 2.01410 2.18337 2.08570 1.92933 1.92629 1.92744 1.88975 1.89559 1.89447 1.92809 1.92815 1.92740 1.88982 1.89464 1.89477 2.06240 2.11818 2.10261 2.07811 2.08196 2.12311 2.10861 2.08328 2.09129 2.10992 2.08714 2.08613 1.92682 -2.23576 -0.20273 3.00309 -0.13677 3.13838 -0.00473 0.00564 -3.13494 2.96212 0.88196 -1.21882 -3.13706 -1.02728 1.03673 3.12176 1.02640 -1.06930 3.12754 -1.04603 1.01734 -1.62802 2.53470 0.49726 1.29547 -0.82500 -2.86243 1.32804 -0.81029 -2.84981 -1.59521 2.54965 0.51013 -1.52693 2.81343 0.43148 1.39380 -0.54903 -2.93098 -3.14096 0.00231 0.00241 3.13712 3.04593 -1.15482 0.95935 -1.10526 0.97718 3.09135 0.92239 3.00483 -1.16419 3.03437 -1.16404 0.93849 -1.10750 0.97728 3.07981 0.91826 3.00304 -1.17761 -1.04948 1.04068 3.13551 -3.14021 -1.05005 1.04478 1.04555 3.13570 -1.05265 -1.05198 1.03867 3.13504 3.13924 -1.05331 1.04307 1.04120 3.13185 -1.05497 -0.00597 -3.14110 3.13469 -0.00044 -3.14138 -0.00092 0.00132 -3.14140 -3.13492 0.00647 -0.00046 3.14092 -0.00133 3.13945 3.14138 -0.00103 0.00045 -3.14045 -3.14093 0.00136 0.00046 3.14136 -3.14031 0.00059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.002857 0.000706 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.103504e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 19 20 20 21 21 22 9 12 12 15 10 13 11 14 7 8 9 12 16 10 23 24 11 25 26 27 28 29 30 31 32 17 33 34 18 35 36 16 19 20 37 38 39 40 41 42 21 43 22 44 22 45 46 2.1598 1.78 1.8715 1.8161 1.4663 1.4719 1.4632 1.4723 1.4798 1.4764 1.3838 1.3209 1.4096 1.5439 1.105 1.1049 1.5449 1.1053 1.1054 1.0972 1.0989 1.1082 1.1116 1.1125 1.1118 1.5283 1.1123 1.113 1.528 1.113 1.1126 1.4349 1.4076 1.415 1.1038 1.1037 1.1053 1.1035 1.1036 1.1052 1.4147 1.0943 1.4099 1.0942 1.4202 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 12 10 11 7 7 8 12 5 5 5 10 10 23 5 5 5 11 11 25 1 1 1 5 5 27 3 3 3 7 7 29 4 4 4 8 8 31 1 1 2 3 3 3 17 17 33 4 4 4 18 18 35 2 2 16 6 6 15 13 13 13 37 37 38 14 14 14 40 40 41 15 15 21 16 16 22 19 19 22 20 20 21 1 2 3 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 15 13 14 8 9 9 16 10 23 24 23 24 24 11 25 26 25 26 26 5 27 28 27 28 28 7 29 30 29 30 30 8 31 32 31 32 32 2 6 6 17 33 34 33 34 34 18 35 36 35 36 36 16 19 19 15 20 20 37 38 39 38 39 39 40 41 42 41 42 42 21 43 43 22 44 44 22 45 45 21 46 46 98.8495 86.9491 112.5467 112.6943 118.7968 119.955 120.0503 112.7675 115.4574 109.0371 108.2692 107.7995 108.462 107.5529 114.8809 109.1429 108.7293 108.8232 107.615 107.3931 116.5301 96.3342 96.9717 114.5383 114.6185 115.2549 104.8758 110.6914 110.3613 110.493 111.7121 108.6887 105.2609 110.3016 111.0483 111.2079 110.7306 108.3012 118.4572 126.9253 114.6174 107.5225 109.4518 109.7256 111.1781 111.0263 107.9288 107.5563 109.5198 109.5785 111.1206 111.1188 107.9367 110.2649 128.1737 121.5614 115.3997 125.0988 119.5003 110.5421 110.368 110.4338 108.275 108.6104 108.5456 110.4705 110.4745 110.4312 108.2791 108.5556 108.5629 118.1668 121.3627 120.4705 119.0679 119.2876 121.6446 120.814 119.3641 119.8218 120.8896 119.5834 119.527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 9 9 15 15 12 12 13 13 13 10 10 10 14 14 14 11 11 11 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 16 16 12 12 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 3 3 3 33 33 33 34 34 34 4 4 4 35 35 35 36 36 36 2 2 19 19 2 2 16 16 6 6 15 15 15 15 43 43 16 16 44 44 19 19 45 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 9 9 9 12 12 12 12 15 15 10 10 10 13 13 13 11 11 11 14 14 14 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 12 12 16 16 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 27 28 2 6 1 6 16 19 7 29 30 17 33 34 8 31 32 18 35 36 10 23 24 10 23 24 11 25 26 11 25 26 1 27 28 1 27 28 1 2 15 20 3 29 30 3 29 30 3 29 30 4 31 32 4 31 32 4 31 32 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 6 20 6 20 21 43 21 43 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 110.3991 -128.1043 -11.6145 172.11 -7.808 179.7907 -0.2814 0.3369 -179.6143 169.7108 50.5319 -69.8341 -179.7443 -58.8613 59.3973 178.802 58.7527 -61.321 179.192 -59.9348 58.2867 -93.2914 145.2143 28.4783 74.2123 -47.2821 -164.018 76.0965 -46.4148 -163.2745 -91.395 146.0937 29.234 -87.4919 161.1944 24.7176 79.8541 -31.4596 -167.9364 -179.9436 0.1357 0.1457 179.7417 174.5243 -66.1637 54.9688 -63.3173 55.9947 177.1272 52.8582 172.1701 -66.6973 173.8642 -66.6874 53.777 -63.4526 55.9958 176.4602 52.6249 172.0733 -67.4624 -60.1357 59.6215 179.6461 -179.9265 -60.1694 59.8552 59.9008 179.658 -60.3174 -60.2793 59.5056 179.6189 179.8592 -60.356 59.7574 59.653 179.4378 -60.4488 -0.3575 -179.9777 179.5975 -0.0227 -179.978 -0.0476 0.0758 -179.9938 -179.6096 0.3786 -0.029 179.9592 -0.0785 179.8746 179.9905 -0.0564 0.0261 -179.9335 -179.9618 0.0786 0.0286 179.9883 -179.9243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.3133999999998 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10.910672 7.547132 3.696722 7.737887 8.921251 6.621815 6.726015 9.582356 3.887705 7.222755 11.848959 1.390331 2.454084 8.560344 13.140926 0.000000 5.207068 3.940299 6.018985 10.006507 6.373544 2.509455 6.203692 7.772604 5.442775 5.345794 8.732536 3.597357 5.785270 11.145541 2.449195 1.403149 6.965328 12.339363 2.853103 0.000000 6.486707 4.074856 7.861221 11.721370 8.205923 4.203691 8.200061 9.618838 7.271545 7.161181 10.391420 4.761675 7.365775 12.731680 2.387582 2.786427 8.565453 14.006135 1.396568 2.441886 0.000000 6.341010 4.502391 7.148447 11.313683 7.696579 3.743821 7.526856 9.111192 6.769160 6.560025 10.012490 4.645033 6.708995 12.411664 2.773855 2.398368 7.818738 13.638982 2.441572 1.393445 1.407591 0.000000 4.251931 6.473363 2.648269 4.988889 2.189050 4.385582 1.110706 2.977692 2.732574 2.184140 4.023281 4.743245 3.974951 6.221318 6.686442 5.606102 4.767757 7.199350 7.948039 6.062720 8.253758 7.420249 0.000000 4.537224 6.938869 2.427837 3.957506 2.141532 5.358349 1.115500 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4.543254 4.593388 6.884599 8.048439 7.695360 6.236332 4.195699 4.571953 6.686352 7.960890 2.539366 3.103019 8.729538 9.739222 1.759772 0.000000 7.941431 8.422727 3.323110 9.349521 6.946740 7.008976 5.647234 8.019366 7.568151 4.558549 8.172569 7.553249 2.174170 9.977244 8.030529 7.271246 1.094279 11.234565 8.658166 7.192214 8.574403 7.876858 5.786280 5.594355 8.035953 9.008695 8.615411 7.132366 4.756549 4.822517 7.370018 8.517450 2.570775 2.569741 9.365291 10.299241 1.777861 1.777891 0.000000 7.552565 10.461872 8.843463 2.582122 6.095885 9.906784 6.945319 4.687236 6.932199 8.152582 3.955320 9.247448 10.151313 2.169776 11.730137 11.301191 10.842711 1.098464 13.098252 12.343608 13.988644 13.643123 7.429975 6.495822 4.728525 4.464488 6.585086 7.892467 8.897823 7.986462 4.562416 4.201785 10.752625 10.116438 3.103187 2.539046 10.373592 10.980290 11.859529 0.000000 8.034485 10.993538 8.252977 2.580989 6.093049 10.128605 6.579555 4.703923 7.159862 7.833977 3.953444 9.635534 9.582660 2.169720 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3.360484 2.164421 3.348060 5.291636 3.985391 5.509662 7.165418 6.100325 4.806032 6.682376 8.395264 6.514580 8.679542 7.837562 1.782788 0.000000 4.795648 7.691591 4.672671 2.644994 2.114673 6.032397 2.723224 1.105343 3.318359 3.810577 2.170369 5.960045 5.989656 4.018212 8.285334 7.377943 6.971446 4.894011 9.643685 8.057991 10.152869 9.441883 3.513688 2.338717 0.000000 3.853206 6.959644 5.628162 2.534809 2.109430 5.634186 3.442441 1.105387 2.591194 4.421873 2.154584 5.304940 6.828050 3.942826 7.795108 7.042982 8.026635 4.768556 9.198414 7.916484 9.863255 9.294368 4.119883 3.597943 1.781612 0.000000 2.528160 5.318460 5.589071 4.523750 2.092845 3.886610 3.422105 2.665258 1.097221 4.286726 3.639586 3.629919 6.653428 5.733479 6.006326 5.250500 7.939032 6.748829 7.385899 6.148465 8.028277 7.492290 3.628613 4.151816 3.524368 2.298606 0.000000 2.539371 4.512222 4.433409 5.590323 2.095071 2.355183 2.640752 3.433509 1.098850 3.326363 4.365045 2.667301 5.409386 6.731488 4.703929 3.682434 6.614359 7.951390 6.034010 4.408140 6.479327 5.792895 2.410972 3.633632 4.127276 3.616870 1.854769 0.000000 3.115819 4.214572 2.127554 5.565157 2.887189 2.613942 2.193080 4.000209 3.077859 1.108202 4.104482 2.826851 2.645439 6.272780 4.328356 3.539550 4.063473 7.744486 5.523767 4.268585 5.995775 5.463187 2.472681 3.088346 4.556529 4.804870 4.150433 2.946563 0.000000 3.722838 5.472332 2.126028 4.278476 2.825192 4.287815 2.211104 3.288728 3.605088 1.111611 2.915563 4.165702 2.793081 4.813933 5.942663 5.303087 4.152479 6.287127 7.141185 6.068454 7.707680 7.236527 3.098603 2.573250 3.692629 4.281023 4.533712 3.968045 1.803677 0.000000 4.257287 6.810894 4.036746 2.123244 2.892667 5.830672 3.113311 2.206347 3.916932 3.070333 1.112512 5.438008 4.893921 2.703034 7.651228 7.063442 6.069482 4.100087 8.955233 7.953259 9.654376 9.207771 4.216903 3.007717 2.503010 3.091477 4.414358 4.750294 3.792992 2.246160 0.000000 2.976636 5.782968 4.984032 2.132014 2.789418 5.231811 3.646666 2.199730 3.195069 3.653110 1.111785 4.519327 5.748101 2.734311 6.923854 6.523310 7.130567 4.115261 8.280413 7.626398 9.157018 8.869250 4.615862 3.996602 3.100781 2.552995 3.425582 4.172388 3.908754 2.978816 1.802924 0.000000 5.323815 5.293420 2.119889 7.462149 5.131535 4.094455 4.010425 6.144488 5.451830 2.691966 6.067966 4.558457 1.112266 7.936992 4.863532 4.248341 2.191169 9.428965 5.583552 4.470051 5.735598 5.229170 4.043235 4.517330 6.473929 7.072225 6.538751 5.136125 2.414668 3.187462 5.421166 5.959012 0.000000 5.676930 6.204712 2.123957 6.636051 5.206393 5.289029 4.135519 5.825290 5.846277 2.700763 5.397803 5.427661 1.113048 6.874038 6.215814 5.727919 2.189845 8.326353 7.036292 6.161133 7.377112 6.977506 4.580030 4.333575 6.050280 6.849135 6.880569 5.859222 2.960499 2.587188 4.521869 5.411031 1.799503 0.000000 6.030352 8.525864 6.275712 2.121702 5.185362 8.062850 5.582004 4.084768 6.062335 5.454906 2.702934 7.433740 6.891095 1.112993 9.649243 9.271852 7.958110 2.190657 10.924243 10.274107 11.770875 11.475288 6.683148 5.332369 4.217711 4.537705 6.281165 7.020876 6.110750 4.473170 2.483358 3.106119 7.490479 6.241291 0.000000 5.197625 7.712499 6.912171 2.122160 5.137046 7.637614 5.899311 4.092033 5.632409 5.792021 2.690726 6.781910 7.502060 1.112614 9.071298 8.861438 8.776621 2.190347 10.364712 10.020610 11.356465 11.200346 6.949152 5.951572 4.612775 4.208290 5.645939 6.653051 6.171075 4.861967 3.046715 2.505289 7.869065 6.884829 1.799831 0.000000 7.643986 8.304425 2.675351 7.964157 6.330759 6.812714 4.936873 6.948028 7.201662 4.054322 6.857041 7.319425 2.176691 8.363359 7.937527 7.154789 1.103760 9.664856 8.631563 7.136046 8.599538 7.890768 5.089839 4.709133 6.791385 8.033511 8.247393 7.081130 4.609305 4.297096 5.912768 7.203044 3.107825 2.535721 7.632895 8.653607 0.000000 7.385356 7.651231 2.668460 8.658094 6.266517 5.937177 4.829599 7.213091 6.884401 4.045687 7.390600 6.702785 2.174402 9.249852 6.935871 6.041946 1.103652 10.622011 7.502185 5.747920 7.249704 6.406593 4.611811 4.873848 7.165773 8.220378 7.963345 6.496294 4.279059 4.678690 6.619534 7.618799 2.536638 3.105519 8.676507 9.449301 1.788943 0.000000 7.758629 7.717088 3.392233 8.969490 7.098795 6.578581 5.767900 7.905887 7.700420 4.601125 7.735618 7.094230 2.176442 9.289310 7.165299 6.591029 1.105252 10.692605 7.618274 6.496572 7.522328 6.981351 5.808501 5.851466 7.961250 8.947748 8.789735 7.434906 4.754110 4.893884 6.850206 7.843057 2.536439 2.537518 8.596016 9.384236 1.794019 1.793202 0.000000 6.919614 9.758508 8.660378 2.675931 6.279144 9.406897 7.240462 4.899343 6.827263 7.582250 4.046363 8.641851 9.502606 2.175281 11.092223 10.740035 10.673467 1.103539 12.446961 11.840233 13.391746 13.114319 8.226155 7.079097 5.090737 4.617037 6.522801 7.922775 8.090357 6.796624 4.638933 4.282936 9.959758 9.003031 3.106841 2.533768 10.416607 11.246866 11.405922 0.000000 7.558532 10.408432 8.162091 2.669692 6.312542 9.749931 6.980889 4.886423 7.178287 7.326790 4.050301 9.156730 9.030189 2.175409 11.565145 11.076289 10.014562 1.103643 12.912536 12.050997 13.740998 13.345778 7.998563 6.564781 4.729871 4.909411 7.070089 8.226686 8.042320 6.524232 4.289698 4.655232 9.664401 8.524404 2.538600 3.106600 9.589961 10.608057 10.770789 1.788802 0.000000 7.662343 10.251613 8.764219 3.392706 7.093960 10.059822 7.791448 5.782702 7.783826 7.845717 4.600310 9.275428 9.409051 2.176042 11.590635 11.317560 10.492634 1.105212 12.886555 12.418126 13.848137 13.632393 8.859617 7.550002 5.907347 5.802062 7.689196 8.843676 8.417276 6.902129 4.809986 4.835458 9.958660 8.741800 2.534912 2.539122 10.146852 11.204489 11.115933 1.793191 1.793357 0.000000 6.177523 3.138533 7.887575 10.883286 8.360665 4.590970 8.212485 9.542496 7.497411 7.389367 9.546679 4.567450 7.386499 11.319890 2.186803 3.477948 8.346010 12.755019 1.094330 3.962965 2.183797 3.457221 7.970097 9.251943 10.400294 9.871434 8.085569 6.876919 6.292710 7.798968 9.545568 8.774782 6.310014 7.635984 11.361922 10.705330 9.374185 8.336839 8.272478 12.848451 13.396580 13.233437 0.000000 5.506512 4.842811 5.070835 9.275725 5.703642 2.767980 5.117740 7.176214 5.169891 4.973058 7.868529 4.052106 5.272326 10.224465 3.451619 2.171301 5.899365 11.614860 3.962802 1.094232 3.461844 2.191779 4.301325 5.992877 7.637152 7.641441 5.963395 4.142356 4.212926 5.965655 7.803147 7.634431 4.469713 6.146125 10.213858 10.087281 6.795638 5.335764 6.360552 11.769589 11.873589 12.394789 5.057127 0.000000 7.658206 5.070116 8.175592 12.213212 9.181545 5.326597 8.748367 10.540285 8.424014 8.042683 10.792274 5.885496 7.654328 12.819685 3.415315 3.921747 8.237191 14.289785 2.172691 3.448943 1.095291 2.182579 8.230720 9.714017 11.234482 10.957585 9.113161 7.568052 7.023187 8.708983 10.692237 10.208429 6.552757 8.191742 12.779229 12.366135 9.328496 7.937725 8.120536 14.440679 14.792291 14.861568 2.506720 4.363301 0.000000 7.408086 5.701585 6.987788 11.545793 8.118673 4.667394 7.496618 9.573627 7.514993 7.069436 10.107477 5.702297 6.736776 12.363813 3.901932 3.428266 7.114746 13.808556 3.450791 2.170803 2.179440 1.095351 6.747255 8.358246 10.083741 10.044413 8.271209 6.514778 6.211233 7.965739 9.975180 9.752105 5.757739 7.549871 12.297924 12.114547 8.149431 6.534569 7.218319 13.986715 14.141872 14.507696 4.353480 2.524820 2.504689 0.000000 0.3225508 0.1119222 0.0942905 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= 260 260 262 262 263 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87268 LenC2= 14441 LenP2D= 42606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.46D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1678.32224016847 -1678.15255619851 0.169683969958 -1678.61452329710 -0.461967098592 -1678.68733198952 -0.072808692416 -1678.76406706108 -0.076735071561 -1678.77231018155 -0.008243120467 -1678.77367221524 -0.001362033695 -1678.77380605289 -0.000133837645 -1678.77382252733 -0.000016474442 -1678.77366602825 0.000156499074 -1678.77366608951 -0.000000061254 -1678.77366673689 -0.000000647381 -1678.77366697700 -0.000000240115 -1678.77366708085 -0.000000103843 -1678.77366708252 -0.000000001670 -1678.77366708273 -0.000000000213 -1678.77366708273 -0.000000000002 -1678.77366708 17 1.673278796081e+03 -8.033779498457e+03 2.639251476372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28684570e-02 -3.04731784e-01 -1.53608878e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016943382 0.024278865 -0.016668761 -0.024339032 0.026304101 -0.029628292 0.007915723 -0.000616416 0.002599737 0.003263507 0.003860619 0.005336598 0.022506315 0.007418093 0.033205247 0.003000357 -0.019702409 0.014690889 -0.009481008 0.005218234 -0.011246218 -0.007000155 -0.003783684 -0.011844990 0.013546296 -0.004217893 0.005126835 0.013127771 0.000455804 0.002320397 0.005040625 0.007872265 0.014684648 -0.003724196 -0.012389689 0.008593854 0.009258552 0.001459951 0.001968307 0.003044240 0.003552237 0.008774247 0.008187045 -0.008345690 0.009257183 0.015991223 0.010064595 0.002416000 0.001690886 -0.006204915 -0.002333643 0.003646139 0.005597795 -0.003036479 -0.010006783 0.000871684 -0.006415022 0.006700366 0.002334014 0.002128764 -0.006243584 -0.008794231 0.002329353 -0.001021030 -0.010713672 0.006107827 -0.001628888 0.000140527 0.002327409 -0.008268210 -0.000444919 0.001078596 -0.000006577 -0.002009845 -0.001854539 -0.000226784 -0.004153744 -0.004515546 0.002995089 -0.002105724 -0.005380070 -0.002918805 0.001737507 -0.007175935 -0.005491460 0.001517990 0.002569226 -0.003712592 0.005784483 -0.000774601 -0.000386638 -0.007189584 -0.002012285 -0.005903573 -0.003433310 -0.000763733 -0.004403840 -0.005004212 0.000423102 -0.003987963 -0.003254935 -0.004724187 0.002584214 -0.000732998 -0.006392307 -0.002151174 0.002359389 -0.006021828 0.000212477 0.002730506 -0.003659219 -0.000707777 -0.000308673 0.004521584 -0.001514596 -0.006889210 -0.002732531 -0.004236313 0.001334659 0.000790408 0.002844504 -0.003461000 0.000322159 0.002344106 0.004018430 -0.005835348 -0.003538985 -0.000036318 -0.001943160 0.002909181 0.000179692 0.001517513 -0.003258824 -0.002398998 -0.000121494 0.000293553 -0.002899367 0.001990304 0.033205247 0.008218235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1678.81001867395 -1678.81005743815 -0.000038764199 -1678.81005760553 -0.000000167380 -1678.81005771340 -0.000000107862 -1678.81005779014 -0.000000076749 -1678.81005779478 -0.000000004632 -1678.81005779497 -0.000000000197 -1678.81005779499 -0.000000000020 -1678.81005779499 0.000000000005 -1678.81005779 9 1.672277462590e+03 -8.059822797423e+03 2.652867689821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769123. IVT= 264018 IEndB= 264018 NGot= 939524096 MDV= 120329394 LenX= 120329394 LenY= 120248297 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 -88.111898 -88.077679 -18.764793 -18.757438 -14.039140 -14.005517 -9.984311 -9.965035 -9.947500 -9.946108 -9.944203 -9.942286 -9.940646 -9.939370 -9.937915 -9.936813 -9.916529 -9.910286 -9.909654 -9.908856 -9.888290 -9.883579 -7.712949 -7.678682 -5.734965 -5.730977 -5.723714 -5.701883 -5.695439 -5.689873 -0.934682 -0.926775 -0.887657 -0.880114 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1.426096 1.452697 1.512807 1.731345 1.754674 5.096605 5.114848 5.159093 5.170842 5.215773 5.270979 7.422138 7.535646 22.292825 22.451669 22.458058 22.487995 22.503945 22.533703 22.540813 22.556800 22.571062 22.592315 22.613066 22.629406 22.644165 22.651405 22.663602 22.770771 31.456112 31.561896 41.527737 41.542570 191.671865 191.808819 121.095852 121.096004 29.118101 29.118165 22.048283 22.045416 15.955739 15.958374 15.958773 15.960176 15.954491 15.957537 15.953538 15.960138 15.958407 15.957578 15.955477 15.956454 15.954866 15.956433 15.956665 15.956689 18.392810 18.392768 17.454972 17.459828 17.471749 17.452479 17.462810 17.470689 2.460954 2.459836 1.846426 1.872201 1.585376 2.046642 1.525292 1.658472 1.683576 1.677802 1.647161 1.632413 1.984096 1.701284 1.606392 1.699525 1.435924 1.533529 1.522636 1.410838 1.624742 1.205888 1.176410 1.366745 1.387992 1.571126 1.312418 1.252037 1.170197 1.460616 1.251579 1.134187 1.250878 1.130960 1.282731 1.168722 1.437121 1.600382 1.495734 1.281051 1.160891 1.201378 1.405659 1.335925 1.426058 1.385392 1.125336 1.126096 1.218674 1.660940 1.685745 2.066141 1.661060 1.840228 1.383156 1.956520 2.125001 1.550918 2.128376 1.965217 1.786866 1.706119 2.065583 1.496774 2.093314 1.743725 2.331489 1.733858 1.718374 1.530667 1.793719 1.700746 1.347120 1.328288 1.515296 1.539532 1.223198 1.347136 1.404782 1.352483 1.395210 1.357225 1.234279 1.658961 1.294347 1.396314 1.283495 1.374581 1.132334 1.264881 1.255008 1.423434 1.130287 1.311103 1.214655 1.107120 1.237987 1.223984 1.214814 1.422314 1.361470 1.545653 1.364663 1.307574 1.340635 1.301777 1.458895 1.466674 1.348317 1.306773 1.077306 1.436500 1.430072 1.395135 1.469193 1.328448 1.408312 1.402548 1.688218 1.914743 1.693160 1.612504 1.688265 1.499549 1.602160 1.824588 1.378921 1.709602 2.039594 2.038314 1.947317 1.781030 2.264526 2.020779 2.038495 2.118774 2.240167 2.129540 1.805933 1.806270 1.992414 2.109453 2.198619 2.210872 2.218229 2.289537 2.094229 2.290047 2.386185 2.203821 1.967442 2.169391 2.479235 2.416416 2.175894 2.168934 2.178590 2.435296 2.007536 3.226097 2.339576 2.447307 2.261338 2.389621 2.261167 2.317352 2.871307 2.455433 2.451426 2.425014 2.527742 2.601258 2.560054 2.667188 2.777329 2.910793 2.830874 2.915631 2.686398 2.851713 2.707568 2.856854 2.832026 2.858280 2.928694 2.898511 2.913459 2.934881 2.937049 2.835218 2.831418 3.021755 2.836900 3.012447 2.944998 2.757761 2.623742 2.536002 2.599550 2.616275 2.590008 2.617481 2.772485 2.710081 2.624030 2.764252 2.862547 2.794507 2.868875 2.699777 2.733618 2.818446 2.688791 2.758656 2.775238 2.815042 2.770376 3.692893 2.975488 3.016982 2.973743 4.056828 5.144908 5.108864 13.840078 13.889895 13.843330 13.875529 13.877272 13.870279 29.758137 29.835370 57.409336 57.401500 57.401121 57.398565 57.394198 57.409310 57.407528 57.409425 57.405071 57.384111 57.383800 57.381317 57.394362 57.384439 57.396724 57.382113 80.072210 80.068761 105.847017 105.845664 495.222074 495.380831 1.672277462590D+03 PT8514.100S 2018-02-15T05:50:34.000+01:00 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 S S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.352850 0.334399 -0.272004 -0.263848 -0.076206 -0.008163 -0.413505 -0.378810 -0.679039 -0.267389 -0.258908 -0.566104 -0.211278 -0.206758 -0.361520 0.341921 -0.688910 -0.688114 -0.270259 -0.353841 -0.243359 -0.212734 0.222009 0.236245 0.223223 0.218585 0.281380 0.311769 0.229059 0.209823 0.198922 0.206343 0.192893 0.186754 0.187730 0.189366 0.228656 0.229256 0.202671 0.229869 0.230101 0.202802 0.248984 0.258663 0.233421 0.233060 0.00000 -14.00552 -9.98431 -9.96504 -9.94750 -9.94611 -9.94420 -9.94229 -9.94065 -9.93937 -9.93791 -9.93681 -9.91653 -9.91029 -9.90965 -9.90886 -9.88829 -9.88358 -7.71295 -7.67868 -5.73496 -5.73098 -5.72371 -5.70188 -5.69544 -5.68987 -0.93468 -0.92677 -0.88766 -0.88011 -0.77616 -0.72698 -0.71419 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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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74108 1.22728 0.97871 1.00721 1.07649 0.87498 1.79803 1.79441 1.80193 0.21126 0.21185 0.21107 0.68873 0.64357 0.73333 0.61353 0.50026 0.77183 0.74109 1.22726 0.97903 1.00612 1.09057 0.86850 1.79679 1.79444 1.80314 0.21082 0.21114 0.20999 0.68078 0.65228 0.76091 0.54078 0.43442 0.72562 1.13239 0.85938 0.94336 0.91981 1.20441 1.01155 1.19243 0.41710 0.21708 0.38201 1.13240 0.85938 0.94371 0.91949 1.27382 1.09429 1.04036 0.43005 0.30710 0.27663 1.15917 0.83126 0.82196 0.64366 0.97495 0.93905 1.16551 0.03165 0.05579 0.37140 1.15969 0.83035 0.87464 0.75851 1.05687 0.91150 0.97554 0.29738 -0.05705 0.21696 1.17432 0.81417 0.73534 0.64287 0.92940 0.78850 0.91871 0.17012 0.06352 0.14991 1.17433 0.81416 0.73554 0.64313 0.91185 0.84280 0.88132 0.17684 0.12361 0.09423 1.17451 0.81416 0.74520 0.74778 0.77665 1.00108 0.78387 0.08192 0.24075 0.19264 1.17441 0.81414 0.74580 0.61744 0.90886 0.76408 0.91255 0.16776 0.03692 0.11863 1.17442 0.81419 0.74748 0.60153 0.90679 0.77838 0.89762 0.17825 0.07789 0.06717 1.17460 0.81398 0.76953 0.69852 0.81135 0.88595 0.81410 0.22667 0.09496 0.22677 1.17444 0.81425 0.74741 0.59207 0.91005 0.83200 0.83235 0.13963 0.05026 0.11463 1.17444 0.81425 0.74755 0.59086 0.94671 0.91112 0.71623 0.15413 0.09446 0.05697 1.17441 0.81390 0.74111 0.67559 0.90888 0.84638 0.83261 0.10825 0.08023 0.17341 1.17438 0.81399 0.76960 0.30917 0.84162 0.87978 0.86582 0.04663 -0.08420 0.00837 1.17423 0.81435 0.72715 0.67805 0.90714 0.88038 0.92790 0.19105 0.15191 0.22529 1.17423 0.81435 0.72707 0.67889 0.91523 0.87767 0.92336 0.20747 0.14783 0.20997 1.17437 0.81412 0.75084 0.54317 0.89161 0.87750 0.84891 0.16186 0.02768 0.18462 1.17437 0.81410 0.75262 0.54171 0.89888 0.88061 0.83787 0.17139 0.06940 0.20740 1.17441 0.81418 0.75495 0.52838 0.88423 0.89349 0.82471 0.12114 0.12335 0.12510 1.17441 0.81418 0.75538 0.51730 0.86769 0.90364 0.83407 0.02936 0.14175 0.17561 0.51191 0.24811 0.51236 0.26465 0.51297 0.25079 0.51161 0.26249 0.51226 0.22426 0.50280 0.19243 0.51314 0.23812 0.51678 0.28859 0.51601 0.29077 0.51244 0.26890 0.51442 0.28530 0.51550 0.30044 0.51516 0.29604 0.51497 0.29256 0.50905 0.26590 0.50883 0.26297 0.50823 0.28785 0.50877 0.26230 0.50877 0.26324 0.50808 0.28720 0.51421 0.24170 0.51289 0.23567 0.51534 0.25582 0.51553 0.25550 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 S S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.114432 0.266319 -0.279536 -0.277215 0.005601 -0.024369 -0.386867 -0.397805 -0.558550 -0.260591 -0.243707 -0.516433 -0.207079 -0.206718 -0.354757 0.374837 -0.677461 -0.676076 -0.274675 -0.348352 -0.243941 -0.213405 0.239977 0.222989 0.236241 0.225905 0.263482 0.304771 0.248735 0.194628 0.193222 0.218658 0.200283 0.184060 0.188800 0.192462 0.225044 0.228197 0.203925 0.228929 0.227990 0.204720 0.244090 0.251438 0.228839 0.228966 0.00000 6.27967747e-01 -2.12807984e-01 -4.65372632e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5961 -0.5409 -1.1829 2.0590 -148.9340 -137.9463 -138.9536 10.1342 -2.4201 -3.2940 -6.9894 3.9983 2.9911 10.1342 -2.4201 -3.2940 110.2430 35.1389 53.9433 15.4820 -12.8173 -3.9778 80.6233 43.4114 14.2500 -9.5845 -6805.1160 -6793.7356 -1685.7171 -1600.0088 938.3696 -1692.0484 509.3584 800.8217 633.4758 -2208.9629 -1455.1499 -1279.6411 209.2841 133.3974 -568.9150 0 -1678.8100578 5.479E-9 9.716E-6 -5.1964404,2.9726669,2.2237734,7.5345208,-1.7992642,-2.4489985 C01 [X(C16H24N2O2S2)] 0.6279677 -0.212808 -0.4653726 @ 0.000010613 0.000005425 0.000006743 0.000026113 0.000000586 0.000011277 -0.000009775 0.000010307 -0.000009292 0.000012377 -0.000008561 0.000005265 -0.000012412 0.000038371 -0.000003423 0.000000161 0.000004926 -0.000000617 -0.000005295 -0.000008171 0.000002078 -0.000030821 -0.000048637 0.000011890 0.000047484 -0.000020788 -0.000005911 -0.000008333 -0.000013380 0.000007115 0.000013418 -0.000001838 -0.000006676 -0.000020283 -0.000004477 -0.000013769 0.000000207 -0.000002927 -0.000004829 -0.000007567 0.000010657 -0.000009278 -0.000010214 0.000001325 0.000015048 -0.000002214 -0.000007060 -0.000014037 -0.000007925 0.000006843 -0.000003454 -0.000003129 -0.000009910 0.000004471 -0.000003548 0.000001840 0.000009855 0.000002715 -0.000003058 0.000003493 0.000002896 0.000001648 0.000000317 0.000000957 0.000004991 0.000001178 0.000000380 0.000004580 -0.000005927 0.000009356 -0.000004600 -0.000004375 0.000004805 0.000004757 0.000004425 0.000008524 0.000011570 -0.000003972 -0.000008278 -0.000000824 0.000007744 -0.000001048 0.000005061 0.000001619 0.000003064 0.000001415 -0.000005962 0.000002063 0.000002041 0.000001017 -0.000000235 0.000009586 0.000000530 -0.000007252 -0.000002226 0.000004495 -0.000000322 0.000000408 -0.000000489 -0.000002519 0.000000571 -0.000000910 0.000000219 0.000003221 0.000002096 0.000001295 0.000000258 0.000006015 -0.000003383 -0.000001835 -0.000005368 -0.000002108 -0.000001792 -0.000006080 -0.000002289 0.000000724 -0.000004872 0.000003332 0.000000721 0.000002194 0.000000716 0.000000990 -0.000000707 0.000000547 0.000003093 0.000002115 0.000000038 0.000002249 0.000002690 0.000000008 -0.000000092 -0.000002414 -0.000000701 0.000002482 -0.000000147 -0.000001638 -0.000000468 -0.000001164 316.3133999999998 AuxInfo=1/0/N:17,18,13,14,22,21,20,19,7,8,10,11,9,16,15,12,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.2/rA:46SSOONN2CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s5;s3s7;s4s8;s1s2s6;s3;s4;s2;s6s15;s13;s14;s15;s16;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000253345 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H24N2O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.3133999999998 0 1 AuxInfo=1/0/N:17,18,13,14,22,21,20,19,7,8,10,11,9,16,15,12,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.2/rA:46SSOONN2CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s5;s3s7;s4s8;s1s2s6;s3;s4;s2;s6s15;s13;s14;s15;s16;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16063.inp" -scrdir="/scratch/" chk=000253345-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 000253345 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 32 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000206 0.000048 0.083982 0.025078 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.033905e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2055.8675790055 284 648 284 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.3133999999998 AuxInfo=1/0/N:17,18,13,14,22,21,20,19,7,8,10,11,9,16,15,12,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.2/rA:46SSOONN2CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s5;s3s7;s4s8;s1s2s6;s3;s4;s2;s6s15;s13;s14;s15;s16;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.137734 0.000000 5.113943 6.235473 0.000000 4.961421 7.897472 6.043178 0.000000 3.041339 5.736890 3.754752 3.748975 0.000000 2.781770 2.703077 4.462501 7.098233 3.930041 0.000000 3.833169 5.948520 2.386615 4.580263 1.479769 3.875588 0.000000 3.745947 6.726291 4.602895 2.391164 1.476400 5.272251 2.544458 0.000000 2.159813 4.820971 4.531602 4.540078 1.383820 3.106120 2.479843 2.478082 0.000000 3.707456 5.264441 1.466308 4.972242 2.556803 3.604203 1.543868 3.460173 3.241107 0.000000 3.782076 6.641835 4.736533 1.463185 2.546731 5.712107 3.291439 1.544916 3.380763 3.561811 0.000000 1.779994 1.871459 4.927742 6.534582 3.931604 1.320905 4.203858 5.039075 3.002669 3.805689 5.213676 0.000000 5.671620 6.131717 1.471879 6.994837 4.978631 4.814452 3.735814 5.813380 5.573214 2.443680 5.680645 5.216400 0.000000 5.667106 8.350057 6.718495 1.472337 4.972338 7.937388 5.654915 3.749389 5.697909 5.714110 2.443564 7.230821 7.440236 0.000000 4.277122 1.816086 6.072220 8.976782 6.217327 2.404411 6.101178 7.454592 5.358197 5.434045 7.607378 2.537469 5.867665 9.572106 0.000000 4.003995 2.676280 5.149234 8.442847 5.292378 1.409587 5.049216 6.654109 4.506511 4.586561 7.035615 2.274386 5.181507 9.209202 1.434948 0.000000 7.150629 7.478097 2.420091 8.164668 6.171425 6.040362 4.787681 6.978650 6.857196 3.758559 6.930951 6.607198 1.528343 8.606067 6.981127 6.234990 0.000000 6.971630 9.734280 8.111008 2.420667 6.167109 9.329520 6.934098 4.799375 6.880836 7.148943 3.757110 8.612947 8.888719 1.527959 11.005494 10.634420 9.989798 0.000000 5.665342 2.905019 7.068219 10.346065 7.579146 3.717781 7.358912 8.838483 6.742581 6.616448 8.968365 3.942351 6.664680 10.892026 1.407555 2.480853 7.600560 12.339853 0.000000 5.272245 4.029581 5.417571 9.429483 6.033500 2.506590 5.557211 7.475005 5.374341 5.191508 8.004378 3.622271 5.414145 10.272690 2.461934 1.415028 6.168504 11.697484 2.868659 0.000000 6.603960 4.168998 7.245900 11.147959 8.092571 4.231493 7.694397 9.451721 7.329390 7.028667 9.728446 4.825687 6.829209 11.788679 2.421244 2.826518 7.529453 13.250941 1.414680 2.461812 0.000000 6.438842 4.607371 6.502516 10.735834 7.419318 3.763235 6.903653 8.848095 6.744464 6.407130 9.300779 4.698117 6.256670 11.507993 2.806669 2.434874 6.849858 12.957089 2.465059 1.409881 1.420169 0.000000 4.218177 5.987368 2.622067 5.591997 2.116018 3.571050 1.105026 3.390388 2.690032 2.155834 4.329461 4.224051 3.931837 6.724982 5.842129 4.620402 4.817940 7.975005 7.030036 4.897683 7.192172 6.254438 0.000000 4.796468 7.011946 2.543030 4.429614 2.106089 4.968056 1.104902 2.612732 3.360484 2.164421 3.348060 5.291637 3.985390 5.509662 7.165418 6.100325 4.806032 6.682376 8.395264 6.514579 8.679542 7.837561 1.782787 0.000000 4.795648 7.691591 4.672671 2.644993 2.114673 6.032397 2.723224 1.105343 3.318360 3.810577 2.170368 5.960046 5.989655 4.018212 8.285334 7.377942 6.971446 4.894010 9.643685 8.057990 10.152870 9.441883 3.513689 2.338717 0.000000 3.853207 6.959644 5.628162 2.534808 2.109430 5.634186 3.442441 1.105387 2.591195 4.421873 2.154583 5.304940 6.828050 3.942825 7.795108 7.042981 8.026635 4.768556 9.198414 7.916483 9.863255 9.294368 4.119883 3.597942 1.781612 0.000000 2.528160 5.318460 5.589071 4.523750 2.092845 3.886610 3.422106 2.665258 1.097221 4.286726 3.639586 3.629920 6.653428 5.733478 6.006326 5.250499 7.939032 6.748829 7.385899 6.148465 8.028277 7.492290 3.628613 4.151816 3.524368 2.298606 0.000000 2.539372 4.512223 4.433409 5.590323 2.095071 2.355184 2.640752 3.433509 1.098850 3.326363 4.365045 2.667302 5.409385 6.731488 4.703929 3.682433 6.614359 7.951390 6.034010 4.408140 6.479328 5.792895 2.410972 3.633632 4.127276 3.616870 1.854769 0.000000 3.115819 4.214572 2.127554 5.565157 2.887190 2.613942 2.193081 4.000209 3.077860 1.108202 4.104482 2.826852 2.645438 6.272780 4.328356 3.539550 4.063473 7.744486 5.523767 4.268584 5.995775 5.463187 2.472682 3.088346 4.556530 4.804870 4.150433 2.946563 0.000000 3.722838 5.472332 2.126028 4.278476 2.825192 4.287815 2.211104 3.288728 3.605088 1.111611 2.915563 4.165702 2.793081 4.813933 5.942663 5.303087 4.152479 6.287127 7.141186 6.068453 7.707680 7.236526 3.098602 2.573250 3.692628 4.281023 4.533712 3.968045 1.803677 0.000000 4.257286 6.810893 4.036746 2.123244 2.892667 5.830672 3.113311 2.206347 3.916932 3.070332 1.112512 5.438009 4.893921 2.703034 7.651227 7.063442 6.069483 4.100087 8.955233 7.953258 9.654376 9.207771 4.216903 3.007717 2.503010 3.091476 4.414358 4.750294 3.792992 2.246160 0.000000 2.976636 5.782969 4.984032 2.132014 2.789417 5.231811 3.646666 2.199730 3.195069 3.653110 1.111784 4.519328 5.748100 2.734310 6.923854 6.523310 7.130567 4.115260 8.280414 7.626398 9.157018 8.869250 4.615862 3.996602 3.100780 2.552994 3.425582 4.172389 3.908755 2.978816 1.802923 0.000000 5.323816 5.293420 2.119889 7.462149 5.131535 4.094456 4.010426 6.144489 5.451830 2.691966 6.067966 4.558458 1.112265 7.936992 4.863532 4.248341 2.191169 9.428965 5.583552 4.470051 5.735598 5.229170 4.043235 4.517331 6.473929 7.072225 6.538751 5.136126 2.414668 3.187462 5.421166 5.959012 0.000000 5.676930 6.204712 2.123957 6.636051 5.206394 5.289030 4.135519 5.825290 5.846277 2.700763 5.397803 5.427661 1.113049 6.874038 6.215814 5.727919 2.189845 8.326353 7.036292 6.161132 7.377112 6.977506 4.580030 4.333575 6.050280 6.849134 6.880569 5.859222 2.960499 2.587188 4.521869 5.411031 1.799504 0.000000 6.030352 8.525864 6.275712 2.121702 5.185363 8.062850 5.582005 4.084769 6.062336 5.454907 2.702935 7.433740 6.891096 1.112993 9.649243 9.271852 7.958110 2.190657 10.924244 10.274107 11.770875 11.475289 6.683148 5.332370 4.217711 4.537705 6.281165 7.020876 6.110751 4.473171 2.483359 3.106119 7.490480 6.241291 0.000000 5.197625 7.712499 6.912171 2.122160 5.137046 7.637613 5.899311 4.092032 5.632410 5.792021 2.690726 6.781910 7.502059 1.112613 9.071297 8.861437 8.776621 2.190347 10.364712 10.020609 11.356465 11.200346 6.949152 5.951571 4.612774 4.208289 5.645938 6.653051 6.171075 4.861966 3.046714 2.505289 7.869065 6.884828 1.799831 0.000000 7.643986 8.304425 2.675351 7.964156 6.330758 6.812714 4.936873 6.948028 7.201662 4.054321 6.857040 7.319425 2.176692 8.363359 7.937526 7.154789 1.103760 9.664856 8.631562 7.136045 8.599538 7.890767 5.089839 4.709134 6.791385 8.033511 8.247393 7.081130 4.609305 4.297096 5.912768 7.203044 3.107824 2.535721 7.632895 8.653606 0.000000 7.385356 7.651230 2.668460 8.658094 6.266516 5.937177 4.829599 7.213091 6.884400 4.045687 7.390599 6.702785 2.174401 9.249851 6.935870 6.041946 1.103652 10.622010 7.502185 5.747920 7.249704 6.406592 4.611811 4.873848 7.165772 8.220378 7.963345 6.496293 4.279059 4.678690 6.619534 7.618799 2.536638 3.105518 8.676507 9.449301 1.788943 0.000000 7.758629 7.717088 3.392233 8.969490 7.098795 6.578582 5.767901 7.905887 7.700420 4.601125 7.735618 7.094230 2.176442 9.289310 7.165299 6.591029 1.105252 10.692605 7.618274 6.496572 7.522328 6.981351 5.808500 5.851467 7.961250 8.947747 8.789735 7.434906 4.754109 4.893885 6.850206 7.843058 2.536438 2.537518 8.596017 9.384236 1.794020 1.793202 0.000000 6.919614 9.758509 8.660378 2.675932 6.279145 9.406897 7.240463 4.899343 6.827264 7.582250 4.046364 8.641851 9.502606 2.175281 11.092223 10.740034 10.673468 1.103539 12.446962 11.840233 13.391746 13.114320 8.226156 7.079097 5.090737 4.617037 6.522801 7.922776 8.090357 6.796625 4.638933 4.282936 9.959758 9.003032 3.106841 2.533768 10.416607 11.246866 11.405923 0.000000 7.558532 10.408432 8.162090 2.669692 6.312542 9.749931 6.980889 4.886423 7.178288 7.326790 4.050301 9.156730 9.030189 2.175409 11.565144 11.076288 10.014561 1.103642 12.912536 12.050997 13.740998 13.345778 7.998563 6.564781 4.729871 4.909411 7.070089 8.226686 8.042320 6.524232 4.289698 4.655232 9.664401 8.524404 2.538600 3.106600 9.589961 10.608057 10.770789 1.788802 0.000000 7.662343 10.251613 8.764219 3.392707 7.093960 10.059822 7.791448 5.782702 7.783827 7.845717 4.600310 9.275428 9.409051 2.176042 11.590635 11.317560 10.492635 1.105213 12.886555 12.418126 13.848138 13.632394 8.859617 7.550002 5.907347 5.802062 7.689196 8.843676 8.417276 6.902129 4.809986 4.835458 9.958661 8.741800 2.534912 2.539122 10.146852 11.204489 11.115934 1.793191 1.793357 0.000000 6.177524 3.138534 7.887576 10.883287 8.360665 4.590970 8.212485 9.542496 7.497411 7.389368 9.546679 4.567450 7.386499 11.319891 2.186804 3.477948 8.346010 12.755019 1.094330 3.962965 2.183797 3.457221 7.970097 9.251943 10.400295 9.871434 8.085570 6.876920 6.292710 7.798968 9.545568 8.774782 6.310014 7.635985 11.361923 10.705330 9.374185 8.336839 8.272478 12.848451 13.396580 13.233438 0.000000 5.506512 4.842811 5.070835 9.275725 5.703642 2.767980 5.117740 7.176215 5.169891 4.973059 7.868528 4.052106 5.272325 10.224465 3.451619 2.171301 5.899365 11.614860 3.962802 1.094231 3.461844 2.191779 4.301326 5.992877 7.637153 7.641442 5.963396 4.142356 4.212926 5.965655 7.803147 7.634431 4.469714 6.146126 10.213858 10.087281 6.795638 5.335765 6.360552 11.769590 11.873589 12.394789 5.057126 0.000000 7.658206 5.070115 8.175593 12.213212 9.181545 5.326597 8.748367 10.540285 8.424014 8.042683 10.792273 5.885495 7.654327 12.819685 3.415315 3.921748 8.237191 14.289785 2.172691 3.448943 1.095290 2.182580 8.230720 9.714017 11.234482 10.957585 9.113161 7.568052 7.023187 8.708984 10.692237 10.208429 6.552757 8.191742 12.779230 12.366135 9.328496 7.937726 8.120536 14.440679 14.792290 14.861568 2.506719 4.363301 0.000000 7.408086 5.701584 6.987789 11.545793 8.118673 4.667394 7.496618 9.573628 7.514993 7.069436 10.107477 5.702297 6.736776 12.363813 3.901932 3.428266 7.114747 13.808556 3.450790 2.170803 2.179440 1.095351 6.747255 8.358246 10.083741 10.044413 8.271210 6.514778 6.211233 7.965739 9.975180 9.752105 5.757739 7.549871 12.297924 12.114547 8.149431 6.534570 7.218319 13.986716 14.141871 14.507696 4.353479 2.524820 2.504689 0.000000 C16H24N2O2S2 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 0 316.3133999999998 AuxInfo=1/0/N:17,18,13,14,22,21,20,19,7,8,10,11,9,16,15,12,6,5,3,4,1,2/E:(1,2)(3,4)(9,10)(11,12)(19,20)/CRV:5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.2/rA:46SSOONN2CCCCCC3CCC3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s1s5;s3s7;s4s8;s1s2s6;s3;s4;s2;s6s15;s13;s14;s15;s16;s19;s20s21;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s17;s17;s17;s18;s18;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3225508 0.1119222 0.0942905 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17766 NPrTT= 87268 LenC2= 14441 LenP2D= 42606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.46D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 267 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1678.39128691120 -1678.12593899327 0.265347917927 -1678.63675866053 -0.510819667261 -1678.72457067255 -0.087812012020 -1678.79928486029 -0.074714187735 -1678.80818163970 -0.008896779414 -1678.80980979577 -0.001628156067 -1678.80996939236 -0.000159596593 -1678.80999220792 -0.000022815564 -1678.81003622883 -0.000044020901 -1678.81003451985 0.000001708973 -1678.81003705308 -0.000002533226 -1678.81003698807 0.000000065013 -1678.81003712008 -0.000000132015 -1678.81003712691 -0.000000006832 -1678.81003712744 -0.000000000528 -1678.81003712748 -0.000000000039 -1678.81003712752 -0.000000000036 -1678.81003713 18 1.672277399941e+03 -8.059822365660e+03 2.652867349587e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769595. IVT= 264490 IEndB= 264490 NGot= 939524096 MDV= 120328922 LenX= 120328922 LenY= 120247825 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523348 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830518732. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 6.71D+02 1.67D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.29D+02 2.64D+00. 138 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 7.70D-01 1.03D-01. 138 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 6.71D-04 4.19D-03. 81 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 1.14D-07 2.96D-05. 8 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 1.50D-11 3.58D-07. 2 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 2.00D-15 2.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 643 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.919 19.317 202.004 -21.125 32.387 184.652 582.898 52.292 378.147 -49.964 129.396 376.951 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4559.700S 2018-02-15T06:09:47.000+01:00 -88.11192 -88.07767 -18.76480 -18.75744 -14.03913 -14.00552 -9.98431 -9.96502 -9.94750 -9.94611 -9.94422 -9.94229 -9.94066 -9.93937 -9.93791 -9.93681 -9.91653 -9.91029 -9.90966 -9.90886 -9.88829 -9.88358 -7.71297 -7.67868 -5.73498 -5.73100 -5.72373 -5.70188 -5.69543 -5.68987 -0.93468 -0.92677 -0.88766 -0.88011 -0.77617 -0.72699 -0.71419 -0.70873 -0.69735 -0.67227 -0.66858 -0.66533 -0.63795 -0.60206 -0.57368 -0.55237 -0.54787 -0.54051 -0.54033 -0.52909 -0.49949 -0.46685 -0.46361 -0.44089 -0.43559 -0.43311 -0.43176 -0.42359 -0.42112 -0.41527 -0.40202 -0.39609 -0.39228 -0.38605 -0.37853 -0.37557 -0.36309 -0.35256 -0.34792 -0.34105 -0.33973 -0.33272 -0.33240 -0.32781 -0.32527 -0.31894 -0.31228 -0.30847 -0.30167 -0.30032 -0.29098 -0.27161 -0.26606 -0.26372 -0.24224 -0.23224 -0.20927 -0.20845 -0.20071 -0.19578 -0.18611 -0.06081 -0.04138 -0.03798 -0.02318 -0.00463 0.01930 0.03617 0.05655 0.07367 0.08413 0.08577 0.09029 0.09661 0.10290 0.10343 0.11185 0.11618 0.11953 0.12214 0.12777 0.12909 0.13354 0.13723 0.14113 0.14493 0.14937 0.15591 0.15825 0.16573 0.16871 0.17006 0.17537 0.17980 0.18246 0.18578 0.18842 0.19059 0.19283 0.20096 0.20791 0.21111 0.21629 0.22000 0.22617 0.23026 0.23492 0.25004 0.25968 0.26511 0.26897 0.27213 0.27677 0.27835 0.28256 0.28724 0.29000 0.29878 0.30453 0.31068 0.32181 0.32372 0.32672 0.33401 0.33592 0.34015 0.34151 0.35006 0.35662 0.35978 0.36086 0.36497 0.37232 0.37886 0.38727 0.40085 0.40340 0.40444 0.40692 0.40953 0.41475 0.42072 0.42248 0.42957 0.43925 0.44795 0.45750 0.46598 0.47130 0.47384 0.49649 0.51071 0.51936 0.53044 0.53809 0.54982 0.57339 0.59961 0.60267 0.61014 0.62168 0.63304 0.63720 0.65189 0.67795 0.68413 0.69686 0.71405 0.72011 0.75205 0.75338 0.78308 0.80553 0.81664 0.84809 0.85410 0.85817 0.86543 0.88309 0.88770 0.89850 0.90673 0.91302 0.92539 0.93535 0.94461 0.95013 0.95397 0.96150 0.97417 0.97954 0.98818 1.00266 1.01107 1.01451 1.02576 1.04715 1.05389 1.07547 1.08003 1.08107 1.08466 1.11542 1.12782 1.13699 1.13972 1.15593 1.16458 1.18574 1.19354 1.20675 1.21267 1.23589 1.24714 1.27101 1.28297 1.30392 1.36546 1.38384 1.42611 1.45270 1.51282 1.73134 1.75467 5.09658 5.11482 5.15910 5.17084 5.21576 5.27097 7.42213 7.53564 22.29282 22.45167 22.45806 22.48800 22.50395 22.53370 22.54081 22.55680 22.57106 22.59232 22.61307 22.62941 22.64416 22.65140 22.66360 22.77076 31.45612 31.56190 41.52773 41.54257 191.67186 191.80881 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 S S O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.114510 0.266390 -0.279571 -0.277204 0.005532 -0.024259 -0.386644 -0.397783 -0.558432 -0.260662 -0.243742 -0.516377 -0.207037 -0.206830 -0.354942 0.374643 -0.677464 -0.675957 -0.274566 -0.348329 -0.243957 -0.213406 0.239923 0.222924 0.236257 0.225904 0.263436 0.304730 0.248712 0.194627 0.193219 0.218687 0.200273 0.184062 0.188821 0.192476 0.225042 0.228199 0.203917 0.228905 0.227961 0.204697 0.244070 0.251446 0.228829 0.228970 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 S S O O N N C C C C C C C C C C C C C C C C 0.114510 0.266390 -0.279571 -0.277204 0.005532 -0.024259 0.076202 0.064379 0.009733 0.182678 0.168165 -0.516377 0.177297 0.174466 -0.354942 0.374643 -0.020305 -0.014393 -0.030497 -0.096883 -0.015129 0.015565 0.00000 -3.87121507e-01 6.34787072e-01 -3.21547359e-01 3.56918961e+02 1.93165079e+01 2.02004441e+02 -2.11248859e+01 3.23872674e+01 1.84652293e+02 -25.0810 -8.5134 -6.1890 -0.0003 0.0012 0.0016 7.2739 14.9448 17.2345 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.1414 14.0019 16.8033 21.5050 25.9177 42.6750 43.0023 56.2660 80.6022 87.5396 97.6610 104.9458 119.5596 123.4894 132.8131 149.5171 179.1131 186.4617 232.0880 234.4421 235.9159 276.7921 289.2532 315.3062 341.0040 346.0608 361.8624 379.8169 415.6595 429.6704 442.3228 467.0933 485.3745 505.5702 513.6586 534.6240 571.9344 580.8082 605.2684 677.7787 729.0523 762.5748 790.7592 803.3641 812.7655 816.8679 821.2864 836.6314 838.9106 859.6659 899.9879 900.9417 907.6654 940.3864 979.5593 997.8589 1002.4909 1016.7850 1032.0311 1040.3689 1048.4954 1066.0047 1071.4537 1074.0343 1097.4497 1117.6224 1120.1144 1122.1630 1129.0582 1138.4062 1142.5410 1155.9764 1167.8814 1182.2539 1199.2035 1225.3686 1250.6571 1252.3945 1267.9196 1271.9602 1275.0070 1304.4908 1317.3238 1345.3617 1354.7427 1358.3441 1374.0493 1388.4515 1389.9797 1403.6440 1405.6935 1409.1890 1431.4961 1441.4897 1446.0919 1453.6642 1457.0578 1459.3384 1459.8569 1473.9515 1476.8152 1480.6984 1482.7507 1486.5557 1494.2087 1496.8163 1567.2901 1599.3958 2920.1245 2923.6520 2930.2965 2942.6983 2971.6686 2973.7051 2981.8674 2993.8109 2994.7991 3005.0150 3009.8318 3013.0225 3059.3712 3071.5804 3079.5379 3092.2427 3092.8658 3100.1016 3101.5975 3133.6418 3147.4131 3161.6289 3168.8675 3172.4084 2.1115 5.7326 5.9780 4.5204 3.8607 2.2848 2.2714 3.5440 3.8771 3.5468 3.0844 5.8118 3.3947 2.7306 3.2152 3.4480 4.4174 5.8258 2.4824 1.1601 1.6164 3.5267 6.5142 5.0082 4.1762 3.2371 11.4437 9.1715 2.8550 3.1366 3.0198 2.9201 9.0394 2.5777 6.4263 4.6755 10.0058 5.0108 8.7111 7.0505 2.6598 1.5403 1.1930 1.3507 1.3625 1.1951 1.4197 3.3995 4.3392 1.3810 4.0692 5.7911 1.5476 1.3842 1.3136 3.5470 3.5356 2.2028 3.2153 5.3592 3.4353 3.0976 3.6060 3.2035 1.7926 1.5430 1.9341 2.0632 1.7456 1.4291 1.4482 1.3080 1.1180 1.1309 1.1669 2.8168 1.1423 1.1441 1.2069 1.5729 1.2102 1.2321 1.2017 1.6588 1.2721 1.3258 4.6170 1.2428 1.2400 1.4867 1.5828 1.6217 2.8518 2.7082 1.5008 3.0159 1.0919 1.0413 1.0408 1.1091 1.0850 1.1456 1.1064 1.0776 1.0831 1.0802 6.2535 7.0859 1.0556 1.0559 1.0556 1.0590 1.1066 1.1062 1.1055 1.0356 1.0358 1.0591 1.0604 1.1001 1.0575 1.1055 1.1058 1.0991 1.0991 1.1010 1.1010 1.0854 1.0901 1.0952 1.1168 1.1001 0.0006 0.0007 0.0010 0.0012 0.0015 0.0025 0.0025 0.0066 0.0148 0.0160 0.0173 0.0377 0.0286 0.0245 0.0334 0.0454 0.0835 0.1193 0.0788 0.0376 0.0530 0.1592 0.3211 0.2934 0.2861 0.2284 0.8829 0.7795 0.2906 0.3412 0.3481 0.3754 1.2547 0.3882 0.9990 0.7874 1.9284 0.9959 1.8803 1.9083 0.8329 0.5277 0.4395 0.5136 0.5303 0.4698 0.5642 1.4019 1.7993 0.6013 1.9419 2.7695 0.7512 0.7212 0.7427 2.0809 2.0935 1.3418 2.0177 3.4176 2.2251 2.0739 2.4390 2.1773 1.2721 1.1356 1.4298 1.5307 1.3110 1.0912 1.1138 1.0298 0.8984 0.9313 0.9887 2.4919 1.0527 1.0573 1.1431 1.4993 1.1591 1.2353 1.2287 1.7689 1.3755 1.4413 5.1359 1.4116 1.4116 1.7257 1.8427 1.8974 3.4431 3.3156 1.8491 3.7549 1.3658 1.3066 1.3069 1.4197 1.3942 1.4798 1.4332 1.4031 1.4247 1.4259 9.0505 10.6796 5.3033 5.3179 5.3402 5.4031 5.7576 5.7634 5.7912 5.4690 5.4734 5.6348 5.6597 5.8844 5.8316 6.1451 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