Gaussian 09 GINC-KIMIK2063 CBGUSER 000181944 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2697999999998 0 1 AuxInfo=1/0/N:8,9,10,18,23,20,19,22,11,12,13,14,7,15,17,21,16,6,5,4,3,2,1/E:(1,2,3)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45S1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s2s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3020.inp" -scrdir="/scratch/" chk=000181944.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000181944 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 17 18 18 18 19 19 20 20 21 22 23 23 23 16 15 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 35 15 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.6474 1.4093 1.3569 1.3593 1.4595 1.3799 1.4407 1.4927 1.3728 1.3627 1.5314 1.5413 1.5409 1.542 1.4043 1.4064 1.0945 1.0956 1.0951 1.0951 1.0957 1.0951 1.0951 1.0949 1.0955 1.3964 1.091 1.396 1.0916 1.398 1.0881 1.3963 1.0881 1.4047 1.1032 1.1061 1.1056 1.4038 1.0887 1.3883 1.0923 1.4164 1.0858 1.0941 1.0944 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 11 11 15 12 12 15 2 2 13 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 15 35 35 15 36 36 13 14 14 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 125.2926 117.7396 124.9858 117.2366 117.7492 116.5423 107.5541 111.7416 110.2548 109.4009 109.9359 107.951 121.4731 119.6959 118.7891 111.3883 111.3583 111.646 107.5608 107.4985 107.1613 112.0269 111.0108 111.4272 106.8244 108.0193 107.2901 111.1933 112.0999 111.2405 106.9407 107.5015 107.6257 121.1896 120.3175 118.4925 121.4059 119.8523 118.7412 118.0014 121.7012 120.289 117.7999 120.8739 121.3249 114.0099 122.9008 122.7947 112.5879 124.4862 122.8415 116.2187 120.8105 122.9464 110.9991 110.0369 110.6826 108.8878 107.8511 108.3041 118.4738 121.0082 120.518 120.4881 119.3919 120.1193 119.7288 115.8179 124.4532 117.0893 122.821 120.0897 109.8197 109.9528 101.3677 110.971 112.1383 112.1845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 11 11 35 35 12 12 36 36 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 15 15 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 13 14 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 15 35 15 35 15 36 15 36 2 14 2 14 2 13 2 13 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 42 149.1389 -36.9411 151.2855 -31.9193 -0.0078 179.8883 62.0954 -60.287 -179.1508 162.9948 -13.4149 -15.0189 168.5714 140.6709 -41.0768 -41.3247 136.9276 -169.5938 69.8041 -49.866 12.245 -108.3571 131.9728 178.975 0.7637 179.7846 -0.1019 98.0824 -79.534 -21.9993 160.3843 -142.0547 40.3289 -179.9847 -59.9126 59.8265 -58.4303 61.6418 -178.6191 59.95 -179.9779 -60.2388 63.1144 -177.5544 -58.0331 -55.8781 63.4531 -177.0256 -175.4877 -56.1566 63.3648 175.7949 -64.5522 56.0088 -65.7922 53.8607 174.4217 53.4787 173.1316 -66.3074 -179.1645 0.5914 -1.5271 178.2288 178.8626 -0.8391 1.1822 -178.5195 0.6649 179.6099 -179.0954 -0.1504 0.0087 -179.5752 179.7136 0.1297 174.5174 0.5901 -4.4431 -178.3704 -174.3112 -0.9204 5.2707 178.6615 -179.1703 0.8504 -1.0387 178.982 0.6346 -179.6639 -179.386 0.3155 -0.0262 179.9443 -179.7255 0.245 179.8533 -0.118 -0.2561 179.7726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 270 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= 17391 NPrTT= 87284 LenC2= 15331 LenP2D= 47789. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 5.41D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00162241 0.00000099 0.00000026 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 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 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 3.21868 2.71282 2.65207 2.62461 2.78961 2.62240 2.72802 2.80919 2.58260 2.55245 2.92471 2.94596 2.92976 2.94586 2.68017 2.68980 2.09054 2.08866 2.08737 2.08950 2.08861 2.08960 2.09058 2.08741 2.08882 2.67179 2.06616 2.66167 2.07035 2.65209 2.06811 2.65954 2.06777 2.67337 2.07416 2.08361 2.08389 2.67544 2.05689 2.65739 2.06880 2.68109 2.06311 2.08623 2.08508 2.07813 2.09508 2.04041 2.18924 2.03915 2.05343 2.07504 1.90438 1.96134 1.91071 1.88894 1.90838 1.88945 2.14179 2.08920 2.05219 1.92371 1.93380 1.95005 1.89026 1.88326 1.88076 1.95047 1.91105 1.95153 1.87708 1.89315 1.87766 1.92257 1.95138 1.93528 1.88090 1.89008 1.88152 2.12111 2.09676 2.06531 2.12456 2.09163 2.06700 2.07628 2.11346 2.09342 2.07350 2.11879 2.09089 2.08359 2.07650 2.11872 2.16270 2.18047 1.93988 1.99995 2.15338 2.12875 1.88585 1.90920 1.92562 1.94293 1.91251 1.88800 2.05930 2.11167 2.11220 2.10651 2.08433 2.09231 2.08392 2.04063 2.15863 2.03799 2.14765 2.09751 1.93258 1.93353 1.82116 1.90080 1.93514 1.94016 -1.65016 1.59032 0.05135 -3.07284 -0.00829 3.13130 1.10136 -1.00954 -3.09890 3.11989 -0.03932 -0.07950 3.04447 2.53563 -0.65556 -0.54774 2.54426 -3.12341 1.04198 -1.03292 -0.03498 -2.15277 2.05551 3.10725 0.01447 3.13945 0.00001 2.05772 -1.07893 -0.03745 3.10908 -2.13757 1.00895 3.11949 -1.07169 1.02573 -1.02446 1.06754 -3.11822 1.03016 3.12216 -1.06360 1.07151 -3.13378 -1.05450 -1.03260 1.04530 3.12458 -3.09931 -1.02141 1.05787 -3.13639 -1.04549 1.05482 -1.05096 1.03994 3.14025 1.00335 3.09425 -1.08863 -3.13459 0.00356 0.00217 3.14032 3.13709 -0.00473 0.00018 3.14154 -0.00080 3.13191 -3.13901 -0.00630 -0.00382 3.14087 3.13800 -0.00050 -3.04325 -0.00301 0.10713 -3.13582 3.04590 0.00526 -0.09873 -3.13937 -3.10673 0.04041 -0.01830 3.12885 0.00786 3.13933 -3.13929 -0.00782 0.00535 3.13858 -3.12607 0.00716 3.13393 0.00045 -0.00976 3.13994 -0.00024 -0.00046 0.00014 0.00000 0.00005 0.00004 0.00009 -0.00012 -0.00008 0.00012 0.00003 0.00008 -0.00019 -0.00013 0.00010 0.00004 0.00007 0.00001 0.00007 -0.00005 0.00000 0.00006 0.00001 -0.00001 0.00008 -0.00015 0.00002 0.00013 0.00013 0.00018 0.00001 0.00000 -0.00005 -0.00007 -0.00005 0.00012 0.00001 -0.00002 -0.00002 -0.00008 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00004 0.00026 0.00032 -0.00003 -0.00024 0.00028 0.00002 -0.00005 0.00004 0.00003 0.00009 0.00001 -0.00012 0.00003 0.00005 -0.00008 -0.00001 0.00000 -0.00009 0.00002 0.00006 0.00003 0.00003 -0.00003 -0.00013 -0.00001 0.00005 0.00009 0.00007 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00005 0.00000 -0.00005 0.00005 0.00005 -0.00010 0.00007 -0.00005 -0.00002 0.00000 -0.00004 0.00003 -0.00025 0.00034 -0.00009 -0.00002 -0.00008 0.00010 0.00005 -0.00010 0.00006 -0.00013 0.00005 -0.00003 0.00006 0.00011 -0.00004 -0.00004 0.00002 0.00002 0.00003 -0.00004 0.00001 0.00021 -0.00009 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0.00001 -0.00082 0.00013 0.00022 0.00000 -0.00023 0.00004 0.00000 -0.00008 0.00014 0.00002 -0.00001 -0.00007 -0.00017 0.00016 0.00001 0.00004 -0.00007 0.00002 0.00001 0.00004 -0.00003 -0.00005 0.00002 -0.00004 -0.00002 0.00003 0.00006 -0.00009 0.00007 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00005 -0.00002 -0.00005 0.00006 -0.00002 -0.00002 -0.00002 0.00004 -0.00009 0.00004 0.00006 -0.00020 0.00008 0.00013 -0.00021 0.00022 -0.00001 -0.00031 0.00021 -0.00013 0.00007 0.00014 0.00002 -0.00004 0.00004 -0.00001 0.00003 -0.00003 -0.00001 0.00010 -0.00004 -0.00006 0.00003 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00004 0.00006 -0.00025 0.00005 -0.00003 0.00000 0.00001 0.00001 -0.00006 0.00025 -0.00014 0.00017 0.00004 0.00014 0.00011 0.00021 0.00007 0.00004 -0.00002 0.00001 -0.00001 -0.00008 0.00009 -0.00002 -0.00007 0.00002 -0.00001 0.00003 0.00001 0.00006 0.00006 0.00011 0.00015 0.00014 0.00006 0.00006 0.00005 -0.00003 -0.00002 -0.00003 -0.00011 0.00001 -0.00003 0.00003 0.00005 0.00001 0.00008 0.00008 0.00005 0.00011 -0.00004 -0.00006 -0.00002 0.00003 0.00002 0.00005 0.00001 0.00000 0.00003 0.00009 0.00008 0.00004 0.00004 -0.00010 -0.00006 -0.00005 -0.00001 0.00000 -0.00008 0.00000 -0.00008 0.00003 0.00008 -0.00001 0.00004 -0.00012 -0.00003 -0.00004 0.00005 0.00010 0.00002 0.00005 -0.00004 -0.00007 -0.00003 0.00003 0.00007 -0.00005 0.00002 -0.00008 -0.00001 0.00004 0.00005 -0.00003 -0.00002 0.00005 0.00004 -0.00003 -0.00004 3.21862 2.71280 2.65188 2.62464 2.78961 2.62254 2.72775 2.80901 2.58260 2.55247 2.92480 2.94592 2.92973 2.94586 2.68013 2.68982 2.09057 2.08867 2.08735 2.08947 2.08866 2.08958 2.09058 2.08736 2.08883 2.67177 2.06615 2.66161 2.07036 2.65199 2.06811 2.65954 2.06777 2.67342 2.07418 2.08367 2.08388 2.67537 2.05689 2.65740 2.06880 2.68103 2.06310 2.08621 2.08507 2.07814 2.09426 2.04054 2.18946 2.03915 2.05319 2.07507 1.90438 1.96126 1.91085 1.88896 1.90837 1.88938 2.14162 2.08936 2.05220 1.92375 1.93373 1.95007 1.89027 1.88330 1.88072 1.95042 1.91108 1.95149 1.87706 1.89318 1.87772 1.92248 1.95145 1.93530 1.88091 1.89010 1.88150 2.12113 2.09673 2.06532 2.12453 2.09168 2.06697 2.07623 2.11352 2.09340 2.07349 2.11877 2.09092 2.08350 2.07654 2.11878 2.16250 2.18055 1.94000 1.99974 2.15360 2.12875 1.88554 1.90941 1.92549 1.94300 1.91266 1.88802 2.05926 2.11172 2.11219 2.10654 2.08430 2.09230 2.08403 2.04059 2.15857 2.03802 2.14762 2.09751 1.93257 1.93352 1.82115 1.90081 1.93515 1.94017 -1.65011 1.59028 0.05141 -3.07308 -0.00824 3.13127 1.10136 -1.00953 -3.09889 3.11983 -0.03908 -0.07964 3.04464 2.53567 -0.65541 -0.54763 2.54448 -3.12335 1.04203 -1.03295 -0.03497 -2.15278 2.05543 3.10734 0.01445 3.13939 0.00003 2.05771 -1.07890 -0.03743 3.10914 -2.13751 1.00906 3.11965 -1.07155 1.02580 -1.02440 1.06759 -3.11825 1.03015 3.12214 -1.06370 1.07151 -3.13381 -1.05446 -1.03255 1.04531 3.12466 -3.09923 -1.02137 1.05798 -3.13643 -1.04555 1.05480 -1.05092 1.03996 3.14030 1.00336 3.09424 -1.08860 -3.13450 0.00364 0.00221 3.14035 3.13699 -0.00479 0.00012 3.14153 -0.00080 3.13183 -3.13900 -0.00638 -0.00379 3.14095 3.13799 -0.00046 -3.04337 -0.00304 0.10708 -3.13577 3.04601 0.00528 -0.09868 -3.13941 -3.10680 0.04038 -0.01827 3.12892 0.00782 3.13935 -3.13937 -0.00783 0.00539 3.13863 -3.12609 0.00714 3.13398 0.00049 -0.00979 3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000456 0.000081 0.005659 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.680751e-06 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 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 17 18 18 18 19 19 20 20 21 22 23 23 23 16 15 16 21 23 16 17 18 17 21 7 8 9 10 11 12 24 25 26 27 28 29 30 31 32 13 33 14 34 15 35 15 36 19 37 38 39 20 40 22 41 22 42 43 44 45 1.7033 1.4356 1.4034 1.3889 1.4762 1.3877 1.4436 1.4866 1.3667 1.3507 1.5477 1.5589 1.5504 1.5589 1.4183 1.4234 1.1063 1.1053 1.1046 1.1057 1.1052 1.1058 1.1063 1.1046 1.1054 1.4138 1.0934 1.4085 1.0956 1.4034 1.0944 1.4074 1.0942 1.4147 1.0976 1.1026 1.1027 1.4158 1.0885 1.4062 1.0948 1.4188 1.0918 1.104 1.1034 1.0997 -DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 21 16 16 17 17 7 7 7 8 8 9 6 6 11 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 7 7 13 7 7 14 11 11 15 12 12 15 2 2 13 1 1 2 4 4 5 4 4 4 37 37 38 17 17 20 19 19 22 3 3 5 20 20 21 3 3 3 43 43 44 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 16 23 17 18 18 21 8 9 10 9 10 10 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 13 33 33 14 34 34 15 35 35 15 36 36 13 14 14 2 4 4 5 19 19 37 38 39 38 39 39 20 40 40 22 41 41 5 22 22 21 42 42 43 44 45 44 45 45 120.0395 116.907 125.4341 116.8347 117.6526 118.8909 109.1131 112.3765 109.4756 108.2281 109.3421 108.2577 122.7154 119.7023 117.5818 110.2205 110.7984 111.7296 108.3041 107.9027 107.7594 111.7539 109.4952 111.8144 107.5485 108.4695 107.5817 110.1551 111.806 110.8831 107.7679 108.2938 107.8031 121.5309 120.1354 118.3334 121.7281 119.8417 118.4302 118.962 121.0921 119.9439 118.8029 121.3979 119.799 119.3812 118.9749 121.3936 123.9133 124.9317 111.1468 114.5888 123.3795 121.9686 108.0514 109.3894 110.3297 111.3214 109.5788 108.1744 117.9894 120.9899 121.02 120.694 119.4231 119.8803 119.4 116.9197 123.6802 116.7683 123.0515 120.1784 110.7288 110.7829 104.3446 108.908 110.8755 111.1631 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 15 15 23 23 21 21 21 17 17 18 18 16 16 18 18 16 16 16 17 17 17 21 21 17 17 8 8 9 9 10 10 7 7 7 9 9 9 10 10 10 7 7 7 8 8 8 10 10 10 7 7 7 8 8 8 9 9 9 6 6 12 12 6 6 11 11 7 7 33 33 7 7 34 34 11 11 35 35 12 12 36 36 4 4 5 5 17 17 40 40 19 19 41 41 3 3 5 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 15 15 16 16 21 21 23 23 23 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 21 21 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 13 14 1 4 5 22 43 44 45 1 2 1 2 5 19 5 19 37 38 39 37 38 39 4 19 3 22 11 12 11 12 11 12 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 14 34 14 34 15 35 15 35 15 36 15 36 2 14 2 14 2 13 2 13 20 40 20 40 22 41 22 41 21 42 21 42 20 42 20 -94.5474 91.1186 2.942 -176.0605 -0.4749 179.4101 63.103 -57.8424 -177.5538 178.7567 -2.253 -4.555 174.4353 145.2808 -37.5606 -31.3831 145.7756 -178.9584 59.7012 -59.1821 -2.0045 -123.3448 117.7719 178.0325 0.8293 179.8774 0.0006 117.8989 -61.8184 -2.1456 178.1371 -122.4739 57.8088 178.7337 -61.4035 58.7702 -58.6975 61.1653 -178.6611 59.024 178.8868 -60.9395 61.3928 -179.5524 -60.4183 -59.1635 59.8913 179.0254 -177.5774 -58.5226 60.6115 -179.7016 -59.9019 60.4367 -60.2153 59.5844 179.923 57.4876 177.2873 -62.374 -179.5988 0.2039 0.1242 179.9269 179.7417 -0.2712 0.0101 179.9971 -0.0457 179.4453 -179.8519 -0.3608 -0.2186 179.9585 179.7941 -0.0287 -174.3651 -0.1724 6.1378 -179.6694 174.5174 0.3016 -5.6569 -179.8726 -178.0027 2.3156 -1.0485 179.2697 0.4505 179.8702 -179.8678 -0.4482 0.3065 179.8274 -179.1105 0.4104 179.561 0.0255 -0.5593 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2697999999998 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-5.7465 0.6666 5.9166 -137.0551 -169.0406 -127.6411 5.1747 -5.3622 0.0544 7.5239 -24.4617 16.9378 5.1747 -5.3622 0.0544 -8.9465 -197.5845 -33.9958 33.4282 -50.0813 -0.7513 -21.7921 -40.2089 -9.7674 1.2438 -5734.1723 -4432.8986 -1339.2122 548.7598 360.8977 787.2666 176.1999 395.0974 85.6182 -1716.8315 -1162.4153 -830.6467 37.0919 128.9287 249.6254 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,20,19,22,11,12,13,14,7,15,17,21,16,6,5,4,3,2,1/E:(1,2,3)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45S1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s2s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.745540 0.000000 7.389050 6.140795 0.000000 2.744746 2.302282 4.728282 0.000000 5.053842 3.956453 2.365420 2.365080 0.000000 6.545013 5.814222 11.658862 7.990911 9.674822 0.000000 5.167323 4.267289 10.169094 6.452687 8.145696 1.547691 0.000000 6.657381 6.500624 12.358304 8.489822 10.307954 1.558936 2.530941 0.000000 7.277826 6.588288 12.536899 8.751628 10.510761 1.550364 2.574082 2.519114 0.000000 7.604898 6.468571 11.897715 8.711443 10.113724 1.558883 2.536583 2.543659 2.519543 0.000000 4.713820 3.737946 9.762137 5.878285 7.665467 2.603765 1.418284 3.635572 2.914772 3.674038 0.000000 4.702070 3.731313 9.314832 5.819992 7.366055 2.569916 1.423383 3.100748 3.900082 3.072525 2.430428 0.000000 3.703336 2.450989 8.473652 4.529536 6.332662 3.905286 2.471398 4.803111 4.326744 4.838840 1.413849 2.817283 0.000000 3.696237 2.449277 7.955263 4.460761 5.970118 3.879953 2.473563 4.406577 5.046284 4.391880 2.821400 1.408496 2.451130 0.000000 3.077855 1.435563 7.486333 3.647910 5.359722 4.382497 2.835197 5.095218 5.196760 5.109638 2.426978 2.423768 1.403426 1.407367 0.000000 1.703251 1.403414 5.959926 1.387714 3.614858 6.694015 5.172219 7.140605 7.459253 7.513005 4.629681 4.602633 3.346202 3.316921 2.459168 0.000000 4.105754 2.734618 3.611474 1.443605 1.366654 8.519471 6.977898 9.209647 9.266045 9.046118 6.388997 6.335545 5.027479 4.965607 4.163914 2.516476 0.000000 3.036786 3.675384 4.910295 1.486559 2.790367 9.104373 7.598878 9.426671 9.871211 9.919125 7.049085 6.937713 5.739861 5.609022 4.897126 2.449098 2.507153 0.000000 4.782824 2.746063 4.157125 2.516458 2.432359 8.174816 6.670045 9.077239 8.780807 8.614803 5.955843 6.216209 4.627159 4.966167 4.017111 3.117047 1.414689 3.765729 0.000000 6.179777 4.023136 3.661538 3.779509 2.804264 9.122898 7.674298 10.130445 9.713096 9.383195 7.005002 7.208763 5.762289 6.015040 5.188367 4.498096 2.426050 4.870695 1.415780 0.000000 6.326707 4.870752 1.388883 3.617818 1.350696 10.435339 8.932497 11.191008 11.246944 10.729720 8.449717 8.169405 7.145796 6.814868 6.228497 4.792665 2.340048 4.105442 2.768357 2.405729 0.000000 6.872906 4.960297 2.392943 4.237874 2.441869 10.236896 8.776368 11.164960 10.936824 10.438818 8.216276 8.151687 6.961039 6.888893 6.215349 5.217484 2.797821 5.038223 2.452437 1.406229 1.418773 0.000000 7.294424 6.548546 1.476200 4.839096 2.723593 12.091005 10.597567 12.622018 13.051640 12.406637 10.266710 9.647555 8.977525 8.262076 7.891957 6.099712 4.089413 4.624384 5.012560 4.847641 2.442096 3.734919 0.000000 7.741175 7.584372 13.416528 9.594185 11.392770 2.201422 3.499224 1.106264 2.746695 2.776559 4.563326 4.115616 5.813839 5.463660 6.169535 8.245591 10.295881 10.530694 10.126241 11.145020 12.252493 12.192197 13.693040 0.000000 6.174456 6.408963 12.394315 8.255738 10.239269 2.208065 2.793254 1.105272 2.775651 3.515646 3.574363 3.447980 4.657035 4.558836 5.049222 6.874792 9.107512 9.083084 9.047784 10.197667 11.209012 11.248933 12.597262 1.792614 0.000000 6.455996 6.342887 11.962406 8.243452 9.973146 2.219333 2.785557 1.104588 3.501271 2.814505 4.059849 2.807323 5.022974 4.067176 5.006083 6.932419 8.971577 9.134127 8.959977 10.004621 10.867660 10.935643 12.145975 1.787514 1.785084 0.000000 6.884229 6.537945 12.615055 8.567856 10.486350 2.212900 2.862631 2.771275 1.105718 3.504231 2.859371 4.222527 4.192446 5.224266 5.191045 7.248632 9.204839 9.588955 8.784112 9.814391 11.305353 11.057584 13.074453 3.092056 2.568676 3.803620 0.000000 8.280459 7.654230 13.571639 9.822694 11.569294 2.183783 3.522488 2.742836 1.105246 2.731828 4.012898 4.734103 5.426376 5.980641 6.247921 8.519737 10.340644 10.927736 9.856047 10.760205 12.295135 11.975262 14.080507 2.505398 3.114784 3.759712 1.783574 0.000000 7.529520 6.498013 12.282017 8.705659 10.334735 2.213699 2.855933 3.504744 1.105770 2.784727 2.874228 4.200575 4.201227 5.204251 5.184600 7.492332 9.071483 9.915981 8.429775 9.256488 10.967915 10.527228 12.912283 3.770920 3.803984 4.386329 1.794443 1.783994 0.000000 8.575081 7.557055 12.993862 9.792769 11.218264 2.200555 3.502954 2.785404 2.736244 1.106290 4.588962 4.099828 5.839617 5.456180 6.181701 8.572603 10.149617 10.977499 9.710268 10.465273 11.831960 11.527378 13.497632 2.559390 3.798028 3.162732 3.756018 2.481600 3.095472 0.000000 7.474160 6.327973 11.489662 8.497661 9.785261 2.220264 2.802907 2.804624 3.501813 1.104610 4.109608 2.789124 5.075366 4.067321 5.039306 7.345575 8.817971 9.675596 8.495966 9.242161 10.396153 10.188508 11.933412 3.132276 3.829927 2.623687 4.385631 3.745525 3.819953 1.786020 0.000000 7.822368 6.337515 11.573840 8.628345 9.882513 2.209161 2.793596 3.516474 2.787652 1.105358 3.635720 3.388902 4.710704 4.517454 5.059901 7.512298 8.804309 9.929515 8.217270 8.866261 10.385635 9.959558 12.204249 3.797415 4.379946 3.832550 3.819183 3.114013 2.596197 1.792587 1.785666 0.000000 5.447451 4.605922 10.566853 6.655141 8.469021 2.826265 2.182663 3.907186 2.515396 3.964241 1.093364 3.430588 2.159106 3.914544 3.409063 5.439795 7.149722 7.795492 6.610826 7.621185 9.222348 8.903073 11.124237 4.672077 3.754178 4.573715 2.268211 3.597474 2.312782 4.711049 4.636021 3.855909 0.000000 5.435395 4.602474 9.825024 6.569960 7.986741 2.763660 2.185929 2.962904 4.277205 2.899387 3.429944 1.095581 3.912716 2.157193 3.409979 5.405301 7.071099 7.621969 7.032860 7.959859 8.765810 8.802606 10.091510 3.849290 3.531606 2.344064 4.730473 4.915712 4.700417 3.811053 2.269741 3.423599 4.348563 0.000000 3.823805 2.673749 8.371820 4.413592 6.223333 4.791663 3.465222 5.712025 4.946625 5.763091 2.189700 3.911599 1.094398 3.437799 2.168089 3.390580 4.864352 5.581688 4.349432 5.488213 7.007430 6.755481 8.933368 6.686287 5.459931 6.022916 4.674466 6.048751 4.696030 6.724168 6.090260 5.543831 2.498059 5.006953 0.000000 3.813711 2.666421 7.412342 4.284761 5.548513 4.757458 3.469382 5.120581 6.034107 5.092238 3.915525 2.187929 3.435993 1.094217 2.169928 3.337415 4.745203 5.339786 4.959738 5.940644 6.391809 6.615981 7.611174 6.146795 5.316788 4.579165 6.249326 6.913173 6.223339 6.130048 4.562068 5.251046 5.008557 2.500325 4.330561 0.000000 4.127258 4.403574 4.105546 2.103754 2.302259 10.031278 8.505965 10.420249 10.798403 10.769818 7.936085 7.815280 6.586498 6.446517 5.732348 3.350249 2.508037 1.097600 3.805052 4.653518 3.484023 4.555148 3.749184 11.526109 10.118857 10.113092 10.552695 11.865724 10.779790 11.846196 10.503022 10.714386 8.675080 8.484075 6.371657 6.110828 0.000000 2.885536 4.044864 5.812755 2.124589 3.716378 9.198564 7.725031 9.481405 9.833924 10.154241 7.048617 7.229729 5.759237 5.988816 5.138948 2.731523 3.246907 1.102597 4.295413 5.472687 4.971909 5.784720 5.555192 10.574568 9.022135 9.283137 9.434536 10.891989 9.898206 11.185112 10.008569 10.191204 7.683383 7.985827 5.464444 5.883700 1.816731 0.000000 2.956344 4.002051 5.319897 2.136578 3.338364 9.082765 7.625754 9.246018 9.971092 9.882750 7.258034 6.829203 6.050225 5.531680 5.069523 2.742485 3.222812 1.102747 4.545822 5.639990 4.667192 5.719727 4.801626 10.338493 8.905887 8.846290 9.705578 10.987714 10.123119 10.917864 9.547434 9.997997 8.079859 7.388158 6.066295 5.116734 1.797771 1.786132 0.000000 4.484312 2.301448 5.245421 2.783061 3.414860 7.376755 5.893706 8.343265 7.863055 7.894144 5.047723 5.630957 3.725658 4.495465 3.368350 2.926064 2.184436 4.139639 1.088458 2.185740 3.856592 3.442188 6.065401 9.375120 8.286439 8.333940 7.832571 8.946846 7.476512 8.972752 7.889624 7.476826 5.620241 6.542528 3.344004 4.723157 4.407244 4.468110 4.919047 0.000000 6.879413 4.542454 4.556588 4.680472 3.898966 9.133488 7.760489 10.268832 9.605240 9.314728 7.035790 7.439003 5.892749 6.376333 5.518439 5.220493 3.421047 5.844722 2.173882 1.094760 3.409032 2.170227 5.838030 11.237120 10.386234 10.227315 9.756242 10.627595 9.036143 10.364831 9.256654 8.686552 7.546612 8.214658 5.563476 6.429363 5.680005 6.359013 6.641062 2.514606 0.000000 7.961555 5.976809 2.613055 5.326611 3.414041 11.056578 9.635695 12.041962 11.740298 11.156790 9.095398 9.018162 7.886429 7.800777 7.175057 6.299982 3.888365 6.075671 3.459730 2.200916 2.182231 1.091751 4.083177 13.045252 12.179237 11.812496 11.914454 12.758139 11.272392 12.228421 10.898330 10.612353 9.755553 9.632573 7.677008 7.512931 5.513917 6.821171 6.739831 4.371664 2.547298 0.000000 6.978722 6.554911 2.133447 4.579751 2.733351 12.238267 10.717920 12.728538 13.134057 12.685695 10.289984 9.839068 8.953776 8.433581 7.941161 5.912105 4.017446 4.091255 5.052799 5.063859 2.769555 4.097390 1.103984 13.818588 12.608297 12.297165 13.063948 14.185499 13.017731 13.782027 12.270356 12.515385 11.102698 10.353172 8.817756 7.854870 3.091535 4.897917 4.344831 6.053469 6.083935 4.564921 0.000000 6.769772 6.103115 2.133657 4.519823 2.668275 11.452072 9.989656 11.899293 12.499026 11.744283 9.781631 8.950601 8.551913 7.584853 7.367751 5.652037 3.947265 4.341934 4.997247 5.022615 2.732995 4.067284 1.103376 12.958639 11.898560 11.358006 12.547317 13.500780 12.429169 12.820855 11.208153 11.610780 10.698868 9.314074 8.630461 6.844128 3.654453 5.367728 4.302275 5.996824 6.050591 4.551467 1.796017 0.000000 8.367059 7.609917 2.047656 5.938222 3.794192 13.084400 11.606810 13.614005 14.072142 13.338641 11.311951 10.621701 10.037332 9.251346 8.935963 7.190473 5.160094 5.679358 6.003085 5.681904 3.310096 4.440173 1.099698 14.674887 13.619466 13.105322 14.124668 15.090490 13.922543 14.422850 12.828164 13.122548 12.178141 11.017380 10.004672 8.556412 4.774508 6.587565 5.804000 7.073903 6.602269 4.552722 1.814757 1.817387 0.000000 0.5304681 0.0925074 0.0858357 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= 273 273 273 273 274 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 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= 17391 NPrTT= 87284 LenC2= 13841 LenP2D= 42265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.03D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 265 265 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1355.33277408966 -1355.39056002274 -0.057785933077 -1355.62719153312 -0.236631510380 -1354.47530809997 1.151883433152 -1355.62173870979 -1.146430609821 -1355.74897607619 -0.127237366400 -1355.75122552088 -0.002249444688 -1355.75156405561 -0.000338534730 -1355.75160611972 -0.000042064110 -1355.75162505785 -0.000018938129 -1355.75146710699 0.000157950855 -1355.75147186186 -0.000004754866 -1355.75147042137 0.000001440486 -1355.75147214471 -0.000001723340 -1355.75147218229 -0.000000037575 -1355.75147218559 -0.000000003304 -1355.75147218606 -0.000000000475 -1355.75147218613 -0.000000000066 -1355.75147218609 0.000000000044 -1355.75147219 19 1.350886078112e+03 -7.403737368782e+03 2.583288127232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 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. 4.88084077e-01 -2.26086690e+00 2.62272576e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022810387 0.040316958 0.010668070 0.016352885 -0.014692047 -0.016891803 0.001337477 -0.012094510 0.002164893 -0.001371501 -0.014726261 0.011476324 0.001113453 -0.003155116 -0.008093568 0.000698662 -0.002736502 -0.001237418 0.006472454 -0.008333395 0.000565618 0.004266642 0.001493467 0.001348442 0.001060326 0.000282907 -0.000817987 0.000107362 -0.001712205 0.001834498 0.003049131 -0.000572633 -0.009055900 0.001236471 -0.002047478 0.006305522 0.003088139 0.000862645 0.000878468 -0.001222234 0.002117675 0.004403187 0.000379559 0.004556786 -0.005763440 -0.013377317 -0.003272750 0.003066873 -0.003708051 0.000711760 0.006158758 -0.003459223 0.000269850 0.003043665 -0.001166360 0.007688079 -0.002729736 0.002132581 -0.000108463 -0.011645513 -0.001714430 0.013913655 -0.006479368 0.000409003 -0.003674211 0.004786097 0.001567648 -0.008402547 -0.000423884 0.006037655 -0.005707646 0.000450541 0.000586548 0.004605987 -0.004774465 -0.002310283 0.002420847 0.006062801 0.002432226 0.004049315 -0.004400625 0.005202838 -0.003310235 0.002585465 -0.005968276 -0.003104309 -0.002505511 0.006443400 -0.003284876 -0.000657619 -0.000290247 0.001549873 0.005818356 -0.005777773 -0.002847358 -0.002128300 0.000218567 -0.001065613 -0.001251556 -0.000397198 -0.000279965 0.001681963 -0.001937032 0.002454579 -0.002340648 -0.002248812 0.001618795 0.002935129 0.005581911 -0.001704487 -0.005035427 0.002424587 0.001225775 -0.000144855 0.000628213 0.000576773 -0.003536617 -0.001526887 0.002513777 -0.000639590 0.000228358 -0.000509820 -0.001624604 0.000351198 -0.004123865 0.000140004 -0.004465183 0.003309398 0.003796413 0.001743399 0.004248295 0.004408161 -0.001399498 0.000679098 0.007599186 0.040316958 0.006408018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1355.77623881552 -1355.77621047615 0.000028339367 -1355.77605144892 0.000159027232 -1355.77605619201 -0.000004743089 -1355.77605344983 0.000002742177 -1355.77605747520 -0.000004025365 -1355.77605761658 -0.000000141383 -1355.77605762030 -0.000000003720 -1355.77605762057 -0.000000000273 -1355.77605762060 -0.000000000022 -1355.77605762068 -0.000000000082 -1355.77605762 11 1.349944902066e+03 -7.106059062313e+03 2.435328001095e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 260596 IEndB= 260596 NGot= 402653184 MDV= 402489035 LenX= 402489035 LenY= 402409070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.036356 -18.815330 -18.799877 -14.061319 -14.007739 -10.028587 -10.000955 -9.992344 -9.967609 -9.946904 -9.929397 -9.923509 -9.921969 -9.917907 -9.915741 -9.914604 -9.911003 -9.910607 -9.907094 -9.906839 -9.884185 -9.883814 -9.882461 -7.638432 -5.662254 -5.654892 -5.648860 -1.002239 -0.983909 -0.906994 -0.857556 -0.785787 -0.742786 -0.739255 -0.715965 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74104 1.22736 0.97759 1.00897 1.06968 0.85747 1.80495 1.79200 1.79894 0.21042 0.21295 0.21204 0.77621 0.60420 0.68722 0.78367 0.42602 0.77446 1.13228 0.85940 0.93883 0.90985 1.03719 1.15103 1.25900 0.24710 0.33015 0.44036 1.13235 0.85934 0.94793 0.89421 1.16560 1.20545 1.05743 0.36238 0.39551 0.23774 1.15918 0.83106 0.82116 0.71411 0.96475 0.99088 1.12422 0.04776 0.10675 0.35005 1.15958 0.83048 0.87125 0.73063 0.92892 0.98664 1.06324 0.08189 0.14554 0.28611 1.17439 0.81397 0.72549 0.51450 0.84523 0.85491 0.86177 0.05574 0.01030 0.00951 1.17444 0.81390 0.75488 0.43459 0.90261 0.76970 0.89347 -0.15593 0.14188 -0.23587 1.17428 0.81427 0.72585 0.69973 0.90356 0.89857 0.89386 0.20016 0.19857 0.18650 1.17426 0.81424 0.72362 0.71544 0.91486 0.91510 0.87339 0.24661 0.22078 0.14863 1.17428 0.81427 0.72580 0.69980 0.91220 0.86409 0.91962 0.21617 0.13998 0.23227 1.17437 0.81400 0.74949 0.57623 0.91027 0.78306 0.92363 0.02553 0.24378 0.19533 1.17437 0.81402 0.75117 0.54579 0.91948 0.78559 0.91226 0.10840 0.23757 0.12624 1.17436 0.81403 0.75150 0.54583 0.93081 0.78837 0.90389 0.13227 0.22747 0.11313 1.17437 0.81402 0.75148 0.55469 0.92093 0.78662 0.91528 0.07534 0.22341 0.16720 1.17445 0.81398 0.77234 0.33301 0.72061 0.85937 0.94680 -0.10262 0.14815 -0.10443 1.17462 0.81415 0.78642 0.48371 0.83109 0.85607 0.78081 0.18024 0.12773 0.23427 1.17439 0.81421 0.77183 0.29211 0.83573 0.82786 0.88422 0.08001 0.00401 0.11114 1.17427 0.81432 0.73727 0.70209 0.90755 0.85847 0.91780 0.17731 0.13195 0.18885 1.17433 0.81415 0.75341 0.50733 0.88809 0.87558 0.87061 0.16827 0.06838 0.15254 1.17445 0.81415 0.76052 0.50892 0.83655 0.87034 0.88875 0.06821 0.08852 0.13789 1.17443 0.81413 0.78483 0.27159 0.79557 0.87375 0.85514 0.08107 0.15443 0.09208 1.17432 0.81419 0.75058 0.52973 0.87422 0.89627 0.86482 0.14140 0.19064 0.08262 1.17437 0.81430 0.75190 0.67414 0.96669 0.88852 0.77236 0.20083 0.15207 0.11468 0.51095 0.28151 0.51038 0.26337 0.51306 0.26985 0.51155 0.27087 0.51127 0.27094 0.51146 0.27214 0.51086 0.28049 0.51331 0.27275 0.51059 0.26627 0.51821 0.23271 0.51727 0.25294 0.51268 0.24262 0.51213 0.23851 0.50838 0.24157 0.50743 0.23947 0.50842 0.23632 0.51115 0.22228 0.51457 0.24582 0.51004 0.23357 0.51113 0.26036 0.51005 0.25216 0.51355 0.25382 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.034802 -0.305190 -0.257944 -0.109933 -0.084285 0.134196 0.506335 -0.695354 -0.746947 -0.698492 -0.395696 -0.374887 -0.381657 -0.383333 0.438349 -0.269108 0.204496 -0.609874 -0.272695 -0.148306 0.102971 -0.318799 -0.509865 0.207533 0.226248 0.217094 0.217577 0.217795 0.216395 0.208651 0.213938 0.223132 0.249080 0.229784 0.244701 0.249363 0.250056 0.253105 0.255260 0.266573 0.239608 0.256389 0.228507 0.237789 0.232633 0.00000 -2.67511683e-02 -7.23595221e-01 -3.06795589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0680 -1.8392 -0.7798 1.9988 -122.8127 -151.3157 -132.5999 -4.2260 -7.3253 -0.7940 12.7634 -15.7396 2.9762 -4.2260 -7.3253 -0.7940 19.5960 72.0196 -97.0909 -18.8805 44.6661 1.4670 -38.2914 18.2281 -59.2101 -20.7343 -12727.1261 -2085.8552 -1495.9349 -839.8641 872.8481 -679.7625 37.1633 1107.9297 -52.2324 -2608.2501 -2229.5889 -602.3217 13.8826 477.6804 -192.1907 0 -1355.7760576 4.389E-9 1.222E-4 9.4892741,-11.7019998,2.2127257,-3.1419285,-5.4461686,-0.5903 C01 [X(C18H22N2O2S1)] -0.0267512 -0.7235952 -0.3067956 @ -0.000118875 -0.000208109 -0.000033854 0.000613119 0.000110630 -0.000240886 0.000163218 -0.000024217 -0.000013858 -0.000280480 0.000020244 0.000077754 0.000212537 0.000080902 -0.000128649 0.000007436 0.000097622 -0.000165464 0.000132306 -0.000147018 0.000023627 0.000077186 0.000070575 0.000069049 0.000029731 -0.000087850 0.000069073 0.000017837 0.000172241 -0.000045807 -0.000233853 0.000150701 0.000058455 0.000048856 0.000127345 -0.000162682 0.000171894 0.000056061 -0.000162600 -0.000054333 -0.000017195 -0.000004205 -0.000586130 -0.000221089 0.000429471 -0.000011855 0.000235019 0.000174054 -0.000111231 -0.000205281 0.000003427 0.000040674 -0.000034179 0.000008586 0.000114301 0.000045912 0.000000417 -0.000117748 0.000004211 0.000083545 -0.000300164 0.000020071 0.000006531 0.000149171 -0.000000071 -0.000063543 -0.000065483 -0.000011264 -0.000020576 0.000062019 -0.000010560 -0.000032426 -0.000031833 -0.000000469 0.000016654 -0.000071050 -0.000056479 0.000050672 0.000033803 -0.000039694 0.000020336 0.000005734 0.000041222 0.000049701 -0.000082616 -0.000069229 0.000025091 0.000005492 -0.000038994 0.000012306 0.000005120 0.000015968 -0.000010273 -0.000024884 -0.000029666 -0.000079158 -0.000014644 -0.000028216 -0.000039999 0.000016115 -0.000092046 0.000130574 0.000008562 -0.000002631 -0.000015905 0.000048716 -0.000007915 -0.000038039 0.000075181 -0.000070839 -0.000054741 0.000027853 0.000125229 -0.000024289 0.000088261 0.000050342 -0.000031024 -0.000029882 0.000006068 0.000001723 0.000028679 0.000010308 -0.000015682 -0.000009173 0.000000426 0.000002789 0.000015922 -0.000015206 0.000012410 -0.000022685 -0.000008488 0.000032010 -0.000032806 -0.000014392 0.000025407 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,20,19,22,11,12,13,14,7,15,17,21,16,6,5,4,3,2,1/E:(1,2,3)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45S1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s2s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000181944 EM64L-G09RevD.01 2-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H22N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2697999999998 0 1 AuxInfo=1/0/N:8,9,10,18,23,20,19,22,11,12,13,14,7,15,17,21,16,6,5,4,3,2,1/E:(1,2,3)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45S1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s2s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5279.inp" -scrdir="/scratch/" chk=000181944-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 000181944 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001012 0.000158 0.070781 0.025651 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.618597e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1965.0100861842 282 652 282 88 88 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 0 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,20,19,22,11,12,13,14,7,15,17,21,16,6,5,4,3,2,1/E:(1,2,3)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45S1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s2s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.745540 0.000000 7.389050 6.140795 0.000000 2.744746 2.302282 4.728282 0.000000 5.053842 3.956453 2.365420 2.365080 0.000000 6.545013 5.814223 11.658862 7.990911 9.674822 0.000000 5.167323 4.267289 10.169094 6.452686 8.145695 1.547691 0.000000 6.657382 6.500624 12.358305 8.489822 10.307954 1.558935 2.530941 0.000000 7.277826 6.588289 12.536899 8.751628 10.510761 1.550364 2.574082 2.519113 0.000000 7.604899 6.468572 11.897716 8.711443 10.113724 1.558884 2.536584 2.543659 2.519542 0.000000 4.713821 3.737946 9.762137 5.878285 7.665467 2.603765 1.418284 3.635572 2.914772 3.674038 0.000000 4.702070 3.731313 9.314832 5.819992 7.366055 2.569916 1.423384 3.100748 3.900082 3.072525 2.430429 0.000000 3.703337 2.450990 8.473653 4.529536 6.332663 3.905286 2.471398 4.803111 4.326743 4.838840 1.413848 2.817284 0.000000 3.696238 2.449277 7.955263 4.460761 5.970118 3.879953 2.473563 4.406578 5.046284 4.391880 2.821400 1.408496 2.451130 0.000000 3.077856 1.435564 7.486334 3.647911 5.359722 4.382497 2.835196 5.095218 5.196759 5.109637 2.426977 2.423768 1.403426 1.407367 0.000000 1.703251 1.403414 5.959927 1.387714 3.614858 6.694015 5.172218 7.140605 7.459252 7.513005 4.629681 4.602632 3.346202 3.316921 2.459169 0.000000 4.105753 2.734618 3.611474 1.443605 1.366653 8.519471 6.977897 9.209646 9.266044 9.046118 6.388997 6.335544 5.027479 4.965606 4.163914 2.516475 0.000000 3.036785 3.675383 4.910296 1.486559 2.790367 9.104373 7.598878 9.426671 9.871210 9.919125 7.049085 6.937713 5.739862 5.609022 4.897126 2.449099 2.507152 0.000000 4.782824 2.746063 4.157125 2.516458 2.432359 8.174816 6.670045 9.077239 8.780807 8.614802 5.955844 6.216209 4.627159 4.966167 4.017111 3.117047 1.414689 3.765729 0.000000 6.179777 4.023135 3.661538 3.779508 2.804263 9.122898 7.674297 10.130444 9.713096 9.383195 7.005002 7.208763 5.762289 6.015039 5.188367 4.498095 2.426050 4.870695 1.415780 0.000000 6.326707 4.870752 1.388883 3.617818 1.350696 10.435339 8.932497 11.191008 11.246944 10.729721 8.449718 8.169405 7.145797 6.814868 6.228497 4.792665 2.340048 4.105442 2.768357 2.405729 0.000000 6.872905 4.960296 2.392942 4.237874 2.441869 10.236896 8.776367 11.164960 10.936824 10.438818 8.216276 8.151686 6.961039 6.888893 6.215348 5.217484 2.797821 5.038223 2.452437 1.406229 1.418773 0.000000 7.294424 6.548545 1.476200 4.839096 2.723593 12.091005 10.597566 12.622018 13.051640 12.406637 10.266710 9.647555 8.977525 8.262075 7.891957 6.099712 4.089413 4.624384 5.012560 4.847641 2.442096 3.734919 0.000000 7.741175 7.584372 13.416528 9.594184 11.392769 2.201421 3.499224 1.106264 2.746694 2.776559 4.563325 4.115616 5.813838 5.463660 6.169535 8.245591 10.295880 10.530694 10.126240 11.145019 12.252493 12.192196 13.693040 0.000000 6.174457 6.408964 12.394315 8.255739 10.239269 2.208064 2.793254 1.105272 2.775650 3.515646 3.574363 3.447981 4.657035 4.558837 5.049222 6.874792 9.107512 9.083085 9.047785 10.197667 11.209012 11.248933 12.597262 1.792614 0.000000 6.455997 6.342888 11.962406 8.243453 9.973146 2.219332 2.785557 1.104588 3.501271 2.814505 4.059849 2.807323 5.022974 4.067176 5.006083 6.932419 8.971577 9.134128 8.959977 10.004621 10.867661 10.935642 12.145975 1.787514 1.785084 0.000000 6.884229 6.537945 12.615055 8.567856 10.486349 2.212900 2.862631 2.771275 1.105718 3.504231 2.859370 4.222528 4.192445 5.224266 5.191044 7.248631 9.204838 9.588954 8.784112 9.814391 11.305353 11.057584 13.074453 3.092055 2.568675 3.803619 0.000000 8.280459 7.654230 13.571640 9.822694 11.569294 2.183783 3.522488 2.742837 1.105247 2.731828 4.012898 4.734104 5.426375 5.980641 6.247920 8.519737 10.340644 10.927736 9.856047 10.760205 12.295135 11.975262 14.080507 2.505398 3.114783 3.759711 1.783574 0.000000 7.529520 6.498013 12.282017 8.705658 10.334734 2.213700 2.855933 3.504744 1.105771 2.784727 2.874228 4.200575 4.201227 5.204251 5.184599 7.492331 9.071483 9.915981 8.429775 9.256488 10.967915 10.527228 12.912283 3.770919 3.803984 4.386329 1.794443 1.783994 0.000000 8.575081 7.557055 12.993861 9.792768 11.218263 2.200555 3.502954 2.785404 2.736244 1.106289 4.588962 4.099828 5.839616 5.456180 6.181700 8.572602 10.149616 10.977498 9.710267 10.465272 11.831959 11.527377 13.497631 2.559390 3.798028 3.162732 3.756018 2.481601 3.095472 0.000000 7.474161 6.327973 11.489662 8.497661 9.785261 2.220265 2.802907 2.804624 3.501813 1.104610 4.109608 2.789124 5.075366 4.067321 5.039306 7.345574 8.817971 9.675596 8.495966 9.242161 10.396153 10.188508 11.933412 3.132276 3.829927 2.623687 4.385632 3.745526 3.819953 1.786019 0.000000 7.822369 6.337515 11.573840 8.628345 9.882513 2.209161 2.793596 3.516474 2.787652 1.105357 3.635720 3.388901 4.710703 4.517454 5.059900 7.512297 8.804308 9.929515 8.217270 8.866261 10.385635 9.959558 12.204249 3.797415 4.379946 3.832550 3.819184 3.114014 2.596198 1.792587 1.785667 0.000000 5.447450 4.605922 10.566853 6.655140 8.469021 2.826266 2.182663 3.907186 2.515397 3.964241 1.093364 3.430588 2.159105 3.914544 3.409062 5.439794 7.149721 7.795492 6.610825 7.621185 9.222348 8.903073 11.124237 4.672077 3.754178 4.573714 2.268212 3.597474 2.312782 4.711049 4.636022 3.855909 0.000000 5.435396 4.602474 9.825024 6.569960 7.986740 2.763660 2.185928 2.962904 4.277205 2.899388 3.429944 1.095580 3.912715 2.157192 3.409978 5.405301 7.071099 7.621969 7.032860 7.959858 8.765809 8.802605 10.091509 3.849291 3.531606 2.344064 4.730473 4.915712 4.700417 3.811052 2.269741 3.423599 4.348563 0.000000 3.823805 2.673749 8.371820 4.413591 6.223333 4.791664 3.465222 5.712025 4.946624 5.763090 2.189700 3.911599 1.094398 3.437798 2.168089 3.390580 4.864352 5.581687 4.349431 5.488212 7.007430 6.755480 8.933368 6.686286 5.459932 6.022916 4.674466 6.048750 4.696030 6.724167 6.090260 5.543831 2.498058 5.006952 0.000000 3.813712 2.666421 7.412342 4.284761 5.548513 4.757458 3.469382 5.120581 6.034106 5.092238 3.915526 2.187928 3.435994 1.094216 2.169928 3.337415 4.745203 5.339786 4.959738 5.940644 6.391809 6.615980 7.611174 6.146795 5.316788 4.579165 6.249326 6.913174 6.223339 6.130047 4.562068 5.251046 5.008557 2.500324 4.330561 0.000000 4.127258 4.403574 4.105546 2.103754 2.302258 10.031278 8.505964 10.420249 10.798402 10.769818 7.936085 7.815280 6.586499 6.446517 5.732349 3.350249 2.508037 1.097600 3.805052 4.653517 3.484023 4.555148 3.749184 11.526109 10.118857 10.113093 10.552695 11.865724 10.779790 11.846196 10.503022 10.714386 8.675080 8.484075 6.371657 6.110828 0.000000 2.885535 4.044863 5.812755 2.124588 3.716378 9.198564 7.725030 9.481405 9.833923 10.154241 7.048617 7.229729 5.759237 5.988815 5.138948 2.731523 3.246906 1.102597 4.295412 5.472686 4.971909 5.784719 5.555192 10.574568 9.022136 9.283137 9.434536 10.891988 9.898205 11.185111 10.008568 10.191204 7.683382 7.985827 5.464443 5.883699 1.816730 0.000000 2.956345 4.002050 5.319897 2.136578 3.338363 9.082765 7.625754 9.246018 9.971092 9.882751 7.258034 6.829203 6.050225 5.531680 5.069524 2.742485 3.222811 1.102747 4.545821 5.639989 4.667191 5.719726 4.801625 10.338493 8.905888 8.846290 9.705578 10.987714 10.123120 10.917864 9.547435 9.997997 8.079858 7.388158 6.066295 5.116734 1.797770 1.786132 0.000000 4.484312 2.301448 5.245422 2.783061 3.414860 7.376755 5.893705 8.343264 7.863055 7.894144 5.047723 5.630956 3.725658 4.495465 3.368350 2.926064 2.184436 4.139639 1.088458 2.185740 3.856592 3.442188 6.065402 9.375119 8.286439 8.333940 7.832571 8.946846 7.476511 8.972751 7.889624 7.476826 5.620240 6.542527 3.344004 4.723157 4.407244 4.468110 4.919047 0.000000 6.879414 4.542454 4.556588 4.680473 3.898966 9.133488 7.760489 10.268832 9.605240 9.314728 7.035791 7.439003 5.892749 6.376333 5.518439 5.220494 3.421048 5.844723 2.173883 1.094761 3.409033 2.170228 5.838031 11.237119 10.386234 10.227315 9.756242 10.627595 9.036143 10.364831 9.256654 8.686552 7.546611 8.214657 5.563475 6.429363 5.680005 6.359013 6.641062 2.514606 0.000000 7.961555 5.976808 2.613055 5.326612 3.414041 11.056579 9.635695 12.041962 11.740298 11.156789 9.095398 9.018162 7.886429 7.800776 7.175057 6.299982 3.888366 6.075671 3.459730 2.200916 2.182231 1.091751 4.083177 13.045252 12.179237 11.812496 11.914453 12.758139 11.272391 12.228420 10.898330 10.612353 9.755553 9.632572 7.677007 7.512931 5.513917 6.821171 6.739831 4.371665 2.547298 0.000000 6.978721 6.554911 2.133448 4.579751 2.733351 12.238267 10.717919 12.728538 13.134057 12.685695 10.289984 9.839068 8.953777 8.433580 7.941161 5.912105 4.017446 4.091255 5.052799 5.063859 2.769555 4.097390 1.103984 13.818587 12.608298 12.297165 13.063948 14.185499 13.017730 13.782026 12.270356 12.515384 11.102698 10.353171 8.817755 7.854870 3.091535 4.897917 4.344830 6.053469 6.083936 4.564921 0.000000 6.769771 6.103113 2.133657 4.519823 2.668275 11.452072 9.989654 11.899292 12.499025 11.744282 9.781630 8.950600 8.551913 7.584852 7.367750 5.652036 3.947264 4.341933 4.997247 5.022614 2.732995 4.067283 1.103376 12.958639 11.898560 11.358006 12.547316 13.500780 12.429168 12.820854 11.208152 11.610779 10.698867 9.314073 8.630460 6.844128 3.654453 5.367728 4.302274 5.996824 6.050591 4.551467 1.796017 0.000000 8.367059 7.609916 2.047656 5.938223 3.794192 13.084400 11.606810 13.614005 14.072141 13.338641 11.311951 10.621701 10.037333 9.251346 8.935964 7.190473 5.160094 5.679358 6.003085 5.681904 3.310096 4.440173 1.099699 14.674887 13.619466 13.105322 14.124668 15.090490 13.922543 14.422849 12.828164 13.122548 12.178140 11.017380 10.004671 8.556412 4.774508 6.587565 5.803999 7.073904 6.602270 4.552722 1.814757 1.817387 0.000000 C18H22N2O2S 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 0 308.2697999999998 AuxInfo=1/0/N:8,9,10,18,23,20,19,22,11,12,13,14,7,15,17,21,16,6,5,4,3,2,1/E:(1,2,3)(9,10)(11,12)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,23.1/rA:45S1OONN2CC3CCCC3C3C3C3C3C3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s6;s6;s7;s7;s11;s12;s2s13s14;s1s2s4;s4s5;s4;s17;s19;s3s5;s20s21;s3;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s12;s13;s14;s18;s18;s18;s19;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5304681 0.0925074 0.0858357 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= 17391 NPrTT= 87284 LenC2= 13841 LenP2D= 42265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.03D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 264 264 265 265 265 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1355.37247746581 -1355.43383782492 -0.061360359108 -1355.66640399798 -0.232566173063 -1355.63766773204 0.028736265942 -1355.76434733809 -0.126679606051 -1355.77479129367 -0.010443955578 -1355.77569733701 -0.000906043341 -1355.77589030490 -0.000192967892 -1355.77590590368 -0.000015598775 -1355.77602778974 -0.000121886059 -1355.77603113710 -0.000003347366 -1355.77602874812 0.000002388982 -1355.77603463766 -0.000005889535 -1355.77603487061 -0.000000232957 -1355.77603487964 -0.000000009031 -1355.77603487998 -0.000000000337 -1355.77603487998 0.000000000000 -1355.77603488000 -0.000000000019 -1355.77603488 18 1.349945121653e+03 -7.106059250733e+03 2.435328008016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 261064 IEndB= 261064 NGot= 402653184 MDV= 402488567 LenX= 402488567 LenY= 402408602 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= 402652448 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= 670000000 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= 1.71D-14 1.00D-09 XBig12= 5.93D+02 1.25D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.69D+02 2.52D+00. 135 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 7.06D-01 6.30D-02. 135 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 3.48D-04 1.30D-03. 80 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.54D-08 1.89D-05. 12 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 3.97D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 1.64D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 635 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.989 21.716 220.980 -16.852 11.558 176.712 542.459 76.929 435.908 -44.571 31.527 341.601 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5975.900S Mon Oct 2 17:52:22 2017 -88.03636 -18.81534 -18.79986 -14.06132 -14.00771 -10.02859 -10.00094 -9.99233 -9.96760 -9.94690 -9.92939 -9.92351 -9.92197 -9.91791 -9.91573 -9.91461 -9.91101 -9.91062 -9.90710 -9.90685 -9.88418 -9.88382 -9.88246 -7.63844 -5.66226 -5.65490 -5.64887 -1.00225 -0.98390 -0.90699 -0.85755 -0.78579 -0.74279 -0.73926 -0.71597 -0.68951 -0.68202 -0.66647 -0.65005 -0.63028 -0.61802 -0.61501 -0.59922 -0.56830 -0.56064 -0.55418 -0.52116 -0.50839 -0.49517 -0.47389 -0.45719 -0.44287 -0.43310 -0.43143 -0.42359 -0.41601 -0.40769 -0.40442 -0.39623 -0.39024 -0.38778 -0.38268 -0.37485 -0.36931 -0.36214 -0.35725 -0.35639 -0.35120 -0.34796 -0.34463 -0.33062 -0.32833 -0.31896 -0.31583 -0.30378 -0.29703 -0.29679 -0.28756 -0.28516 -0.27865 -0.27008 -0.24322 -0.23393 -0.23004 -0.21688 -0.21305 -0.19235 -0.17996 -0.07408 -0.05010 -0.04116 -0.03706 -0.02534 0.04639 0.05504 0.06702 0.07589 0.08396 0.08969 0.09318 0.09560 0.09793 0.10771 0.11768 0.11954 0.12044 0.12177 0.12793 0.13192 0.14182 0.14502 0.14695 0.15083 0.15561 0.16290 0.16467 0.16865 0.17222 0.17427 0.17669 0.17953 0.18876 0.18904 0.20136 0.20833 0.21080 0.21212 0.21488 0.22005 0.23400 0.23575 0.23662 0.23753 0.24107 0.25098 0.26150 0.26814 0.27165 0.27721 0.27918 0.28228 0.28459 0.28700 0.29309 0.29675 0.30684 0.31368 0.31796 0.32452 0.32963 0.33249 0.34359 0.34719 0.35500 0.35567 0.36246 0.36378 0.36917 0.37184 0.37986 0.38605 0.38938 0.39160 0.39336 0.40194 0.40655 0.41233 0.41950 0.42373 0.43009 0.43741 0.44340 0.45087 0.45335 0.45939 0.46520 0.46815 0.48669 0.49060 0.49493 0.50570 0.51742 0.53320 0.54406 0.54660 0.57487 0.58651 0.60065 0.60868 0.61479 0.61599 0.62062 0.62926 0.64610 0.65928 0.66479 0.68692 0.70442 0.71284 0.72452 0.73917 0.74609 0.75551 0.76821 0.79080 0.80852 0.81653 0.84633 0.85925 0.86941 0.87457 0.88495 0.91461 0.92013 0.93231 0.93587 0.94985 0.95320 0.96220 0.97220 0.98547 1.00741 1.01924 1.04256 1.05279 1.05320 1.05877 1.07504 1.08084 1.08734 1.09062 1.09333 1.10670 1.13397 1.14042 1.14740 1.14984 1.15285 1.16734 1.17823 1.19194 1.21829 1.25323 1.25775 1.27276 1.29113 1.31353 1.35375 1.37117 1.43405 1.44906 1.50608 1.52299 1.76264 1.76403 5.15234 5.20261 5.22336 7.43073 22.29791 22.32702 22.39857 22.46152 22.51310 22.52256 22.53101 22.56203 22.57724 22.58503 22.63037 22.63164 22.63225 22.66145 22.70767 22.71955 22.73112 22.78813 31.48496 31.55888 41.54302 41.54747 191.67290 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 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.034703 -0.305325 -0.257961 -0.110104 -0.084514 0.134293 0.506338 -0.695269 -0.746928 -0.698596 -0.395796 -0.374946 -0.382070 -0.383272 0.438943 -0.269006 0.204772 -0.609799 -0.272763 -0.148362 0.103172 -0.318795 -0.509852 0.207517 0.226232 0.217058 0.217574 0.217782 0.216381 0.208656 0.213947 0.223144 0.249099 0.229810 0.244756 0.249341 0.250008 0.253107 0.255249 0.266577 0.239628 0.256370 0.228498 0.237767 0.232634 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 S O O N N C C C C C C C C C C C C C C C C C C 0.034703 -0.305325 -0.257961 -0.110104 -0.084514 0.134293 0.506338 -0.044461 -0.095191 -0.052848 -0.146697 -0.145136 -0.137313 -0.133931 0.438943 -0.269006 0.204772 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