Gaussian 09 GINC-KIMIK2033 CBGUSER 000005358 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.2336999999998 0 1 AuxInfo=1/0/N:20,18,19,17,16,9,12,13,14,15,11,7,8,10,6,4,5,2,3,1/E:(2,3)(18,19)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:41SO1O1NNNC3C3CC3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s4s8;;s5s9;s8s11;s4s7;s1s11;s10;s11s16;s5;s5;s6;s9;s9;s12;s12;s13;s14;s15;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15356.inp" -scrdir="/scratch/" chk=000005358.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005358 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 2 3 6 15 10 14 29 12 18 19 20 38 8 9 14 10 13 12 21 22 16 13 15 17 23 24 25 26 27 28 17 30 31 32 33 34 35 36 37 39 40 41 1.4546 1.4548 1.71 1.7633 1.3766 1.3691 1.0106 1.459 1.4637 1.4637 1.4739 1.0282 1.423 1.4771 1.3759 1.3965 1.4091 1.5396 1.0982 1.0953 1.3995 1.3996 1.4929 1.3935 1.098 1.0991 1.0866 1.0811 1.0943 1.0945 1.3978 1.0849 1.0878 1.0957 1.0961 1.0958 1.097 1.0963 1.0943 1.0938 1.0925 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 10 10 14 12 12 18 1 1 20 8 8 9 7 7 10 7 7 7 12 12 21 4 4 8 13 13 15 5 5 5 9 9 23 8 8 11 4 4 7 1 1 1 11 11 27 10 10 17 11 11 16 5 5 5 32 32 33 5 5 5 35 35 36 6 6 6 39 39 40 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 15 6 15 15 14 29 29 18 19 19 20 38 38 9 14 14 10 13 13 12 21 22 21 22 22 8 16 16 15 17 17 9 23 24 23 24 24 11 25 25 7 26 26 11 27 28 27 28 28 17 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 39 40 41 40 41 41 120.1276 109.4288 108.4753 108.1337 107.9379 101.0545 110.1814 124.8663 124.9523 110.5806 110.5882 110.3211 119.0061 116.9425 114.3841 126.541 107.7181 125.7408 107.0656 134.1601 118.7744 112.9549 109.5888 106.9002 109.3333 111.6341 106.1835 107.1158 130.2211 122.6631 119.4929 120.7794 119.7277 111.8988 109.3957 110.8449 108.6029 109.3132 106.6203 119.1935 120.2005 120.606 107.9191 120.4667 131.6142 107.8748 108.8765 108.7253 111.2099 111.4967 108.5942 117.5437 121.4581 120.9982 121.0458 120.354 118.6001 110.5606 112.1967 110.5991 108.3684 106.5391 108.3762 110.3278 112.58 111.813 107.5128 104.6927 109.5351 108.7613 111.2192 110.1155 108.0749 108.3716 110.2178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 15 15 2 2 2 3 3 3 6 6 6 14 14 29 29 10 10 29 29 18 18 18 19 19 19 12 12 12 19 19 19 12 12 12 18 18 18 1 1 1 38 38 38 9 9 14 14 8 8 8 14 14 14 8 8 9 9 7 7 13 13 7 7 10 10 7 7 7 21 21 21 22 22 22 4 4 8 8 15 15 17 17 13 13 13 17 17 17 13 13 15 15 10 10 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 16 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 10 10 10 10 14 14 14 14 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 20 38 20 38 20 38 11 27 28 11 27 28 11 27 28 8 16 8 16 7 26 7 26 9 23 24 9 23 24 32 33 34 32 33 34 35 36 37 35 36 37 39 40 41 39 40 41 10 13 10 13 12 21 22 12 21 22 4 26 4 26 4 16 4 16 11 25 11 25 5 23 24 5 23 24 5 23 24 17 30 17 30 8 25 8 25 1 27 28 1 27 28 16 31 16 31 11 31 11 31 -31.233 -175.4605 -163.7313 52.0412 83.0531 -61.1744 -65.0005 55.7975 173.9437 66.6359 -172.5661 -54.4199 179.9996 -59.2024 58.9437 -0.0103 179.9833 179.9956 -0.0109 0.0186 179.9694 -179.9872 -0.0364 178.0818 -61.5187 55.7737 55.5809 175.9804 -66.7272 58.5872 -62.5139 176.348 -178.756 60.1429 -60.9951 170.313 50.2069 -73.6079 47.6606 -72.4455 163.7397 167.4327 48.5262 -73.954 -47.4681 -166.3746 71.1452 -179.996 -0.0063 0.0131 -179.9973 90.0105 -147.8255 -33.1605 -90.0001 32.1639 146.8288 -0.0193 -179.9626 179.9897 0.0464 -0.0019 -179.996 -179.9934 0.0125 179.9967 -0.0409 -0.0146 179.9478 -178.7639 60.3756 -55.585 58.9289 -61.9316 -177.8923 -58.2587 -179.1193 64.9201 179.9961 -0.004 -0.0112 179.9887 -179.9755 0.0622 0.0163 -179.9459 -90.007 150.666 29.304 90.0011 -29.326 -150.6879 -0.0155 -179.9528 179.9763 0.039 0.0125 179.9509 -179.9874 -0.049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11909 LenP2D= 36949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.70D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00241 0.00501 0.00759 0.00849 0.00862 0.00881 0.00959 0.01035 0.01126 0.01623 0.01635 0.01946 0.02023 0.02036 0.02045 0.02076 0.02104 0.02123 0.02139 0.02175 0.02265 0.02555 0.03888 0.04201 0.04265 0.04881 0.05088 0.05505 0.05517 0.07031 0.07062 0.07081 0.07436 0.07505 0.07535 0.07719 0.08615 0.08999 0.09410 0.09525 0.10586 0.12023 0.12316 0.12467 0.12926 0.13009 0.15462 0.15685 0.15981 0.15990 0.16000 0.16000 0.16002 0.16003 0.16007 0.16016 0.16032 0.16054 0.16220 0.16612 0.17401 0.17736 0.18154 0.20998 0.21924 0.22070 0.22410 0.22769 0.23178 0.23568 0.23619 0.24656 0.24921 0.25007 0.25055 0.27529 0.28954 0.33531 0.33845 0.33918 0.33934 0.33998 0.34099 0.34122 0.34159 0.34205 0.34262 0.34295 0.34313 0.34392 0.34437 0.34485 0.34819 0.35076 0.35214 0.35383 0.35751 0.35938 0.36598 0.36767 0.37543 0.38678 0.40119 0.41457 0.42407 0.44095 0.45163 0.45845 0.45977 0.46149 0.46568 0.47064 0.47957 0.50327 0.51407 0.92595 RFO step: Lambda=-5.36131363D-07. 1 2 3 0.00211848 0.00000353 0.00000000 0.00000241 0.00000054 0.00000054 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 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 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 3.08572 3.08855 3.60807 3.84229 2.63365 2.66140 1.92292 2.80145 2.79540 2.79316 2.81220 1.96374 2.75202 2.85024 2.63279 2.72720 2.66973 2.93628 2.08854 2.09300 2.67254 2.67838 2.78948 2.71333 2.09026 2.11711 2.07076 2.05719 2.07697 2.07795 2.65245 2.06959 2.07035 2.08732 2.11558 2.08843 2.08756 2.11773 2.08525 2.09307 2.08442 2.08885 2.11912 1.88054 1.90990 1.87377 1.90007 1.74260 1.90653 2.19023 2.18642 1.95167 1.97393 1.94317 1.96411 1.79137 1.96779 2.20974 1.85371 2.21934 1.87989 2.32736 2.07594 1.96043 1.93376 1.91042 1.88026 1.91248 1.86379 1.86677 2.28105 2.13535 2.09410 2.09974 2.08897 1.96506 1.88236 1.95202 1.88545 1.91287 1.86169 2.08387 2.10768 2.09149 1.91787 2.11026 2.25505 1.92600 1.73926 1.72885 2.03346 2.02941 1.95624 2.05138 2.12408 2.10769 2.11991 2.07475 2.08848 1.91419 1.98017 1.91284 1.88497 1.88494 1.88416 1.90972 1.97073 1.92945 1.88636 1.87727 1.88751 2.00224 1.90067 1.87288 1.88238 1.91133 1.89188 0.22270 2.34274 -2.08699 0.03305 2.21597 -1.94717 -1.21848 0.92987 2.92673 1.13425 -3.00059 -1.00373 3.09409 -1.04075 0.95611 0.00446 -3.13157 3.14147 0.00544 -0.00253 3.14023 -3.13955 0.00321 -2.83939 -0.76091 1.28080 1.23344 -2.97127 -0.92955 0.99136 -1.11798 3.05786 -3.06487 1.10897 -0.99837 -3.11795 1.06356 -1.05358 0.95038 -1.15129 3.01476 1.33254 -0.77851 -2.82292 -0.68365 -2.79470 1.44408 -3.10956 0.03542 0.00318 -3.13502 1.27695 -2.90244 -0.85156 -1.82988 0.27392 2.32479 -0.00048 3.13982 3.11206 -0.03083 -0.00470 3.13189 3.13407 -0.01252 -3.14073 -0.01752 0.00455 3.12776 3.07866 1.00199 -1.02002 0.94425 -1.13243 3.12875 -1.07718 3.12933 1.10732 3.13933 0.00635 0.00404 -3.12894 3.12343 0.00004 0.01118 -3.11220 -1.50711 2.81023 0.44308 1.60532 -0.36053 -2.72767 -0.02015 3.11072 -3.13248 -0.00161 0.01221 -3.11858 -3.13791 0.01449 0.00005 0.00019 -0.00014 -0.00014 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00023 -0.00010 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00020 -0.00013 0.00002 -0.00005 0.00001 0.00004 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00007 -0.00003 0.00000 -0.00004 -0.00001 0.00000 -0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00003 -0.00002 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-0.00454 -0.00439 -0.00021 -0.00014 -0.00024 -0.00017 0.00122 0.00122 0.00131 0.00125 0.00126 0.00134 -0.00001 0.00012 -0.00004 0.00009 0.00040 0.00019 0.00034 0.00013 -0.00037 -0.00003 -0.00030 0.00005 0.00118 0.00098 0.00089 0.00103 0.00084 0.00074 0.00094 0.00075 0.00065 -0.00015 -0.00020 0.00012 0.00007 0.00033 0.00000 0.00022 -0.00012 -0.00062 -0.00079 -0.00055 -0.00051 -0.00068 -0.00044 0.00003 0.00002 -0.00008 -0.00009 -0.00020 -0.00018 -0.00015 -0.00013 0.00012 0.00066 -0.00222 -0.00036 0.00001 0.00004 0.00000 -0.00004 -0.00004 -0.00002 -0.00053 -0.00026 -0.00002 -0.00008 0.00002 -0.00007 0.00000 0.00002 0.00004 -0.00002 0.00001 0.00001 0.00018 -0.00010 0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00001 -0.00005 -0.00003 -0.00002 0.00018 -0.00032 0.00067 -0.00001 -0.00059 0.00004 0.00002 0.00001 -0.00003 -0.00006 -0.00012 0.00012 0.00194 0.00038 0.00079 -0.00032 0.00000 0.00031 0.00005 -0.00013 0.00009 -0.00003 0.00034 -0.00033 -0.00013 0.00001 0.00015 -0.00002 0.00007 -0.00005 -0.00011 0.00001 0.00010 -0.00005 0.00015 -0.00006 0.00012 -0.00022 0.00010 -0.00006 -0.00003 0.00009 -0.00004 -0.00010 0.00015 -0.00002 0.00019 -0.00006 -0.00002 -0.00007 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00012 -0.00016 -0.00001 0.00008 0.00003 -0.00004 -0.00009 0.00002 -0.00008 0.00006 -0.00005 0.00004 -0.00008 0.00011 0.00015 -0.00017 -0.00023 -0.00010 0.00025 0.00010 -0.00159 0.00060 -0.00158 0.00061 -0.00095 0.00125 0.00087 0.00094 0.00099 0.00117 0.00125 0.00129 0.00099 0.00106 0.00111 -0.00039 -0.00018 -0.00051 -0.00030 0.00038 0.00042 0.00050 0.00054 -0.00261 -0.00240 -0.00223 -0.00263 -0.00242 -0.00225 0.00012 0.00012 0.00002 0.00001 0.00001 -0.00009 -0.00119 -0.00122 -0.00137 -0.00111 -0.00114 -0.00129 -0.00386 -0.00371 -0.00361 -0.00615 -0.00600 -0.00590 0.00017 -0.00026 -0.00003 -0.00045 0.00313 0.00318 0.00336 0.00337 0.00342 0.00360 -0.00021 -0.00025 -0.00042 -0.00046 0.00025 0.00007 0.00061 0.00042 0.00013 0.00018 -0.00033 -0.00028 -0.00058 -0.00081 -0.00087 -0.00089 -0.00112 -0.00118 -0.00100 -0.00123 -0.00129 -0.00040 -0.00039 -0.00016 -0.00015 -0.00020 -0.00025 0.00000 -0.00004 -0.00040 -0.00062 -0.00053 -0.00061 -0.00083 -0.00073 0.00026 0.00022 0.00047 0.00043 -0.00018 -0.00014 -0.00019 -0.00015 3.08585 3.08921 3.60585 3.84193 2.63366 2.66144 1.92292 2.80141 2.79536 2.79314 2.81168 1.96349 2.75200 2.85016 2.63281 2.72713 2.66973 2.93630 2.08858 2.09299 2.67256 2.67838 2.78966 2.71322 2.09027 2.11715 2.07075 2.05719 2.07698 2.07792 2.65250 2.06958 2.07035 2.08733 2.11557 2.08844 2.08756 2.11767 2.08526 2.09302 2.08439 2.08883 2.11931 1.88022 1.91057 1.87376 1.89947 1.74264 1.90655 2.19024 2.18639 1.95161 1.97381 1.94328 1.96605 1.79175 1.96858 2.20942 1.85370 2.21965 1.87993 2.32723 2.07602 1.96040 1.93409 1.91010 1.88014 1.91249 1.86393 1.86675 2.28112 2.13530 2.09400 2.09975 2.08906 1.96501 1.88251 1.95196 1.88557 1.91265 1.86178 2.08382 2.10765 2.09157 1.91783 2.11016 2.25520 1.92599 1.73946 1.72879 2.03344 2.02934 1.95625 2.05136 2.12409 2.10770 2.11994 2.07487 2.08832 1.91419 1.98025 1.91286 1.88493 1.88485 1.88418 1.90964 1.97079 1.92939 1.88640 1.87719 1.88763 2.00239 1.90050 1.87265 1.88229 1.91158 1.89198 0.22111 2.34335 -2.08857 0.03366 2.21503 -1.94593 -1.21761 0.93081 2.92772 1.13542 -2.99935 -1.00244 3.09507 -1.03969 0.95721 0.00407 -3.13175 3.14096 0.00514 -0.00215 3.14065 -3.13905 0.00375 -2.84200 -0.76332 1.27857 1.23081 -2.97368 -0.93179 0.99148 -1.11786 3.05788 -3.06486 1.10898 -0.99846 -3.11915 1.06235 -1.05495 0.94927 -1.15243 3.01347 1.32868 -0.78222 -2.82653 -0.68980 -2.80071 1.43817 -3.10939 0.03516 0.00316 -3.13548 1.28007 -2.89926 -0.84821 -1.82651 0.27734 2.32839 -0.00069 3.13957 3.11164 -0.03129 -0.00445 3.13196 3.13468 -0.01209 -3.14060 -0.01734 0.00422 3.12748 3.07808 1.00118 -1.02088 0.94336 -1.13355 3.12757 -1.07818 3.12810 1.10603 3.13893 0.00596 0.00388 -3.12910 3.12322 -0.00021 0.01118 -3.11225 -1.50751 2.80960 0.44255 1.60471 -0.36136 -2.72841 -0.01989 3.11094 -3.13201 -0.00118 0.01203 -3.11872 -3.13810 0.01434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000034 0.009736 0.002119 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.879932e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 13 14 15 15 16 16 17 18 18 18 19 19 19 20 20 20 2 3 6 15 10 14 29 12 18 19 20 38 8 9 14 10 13 12 21 22 16 13 15 17 23 24 25 26 27 28 17 30 31 32 33 34 35 36 37 39 40 41 1.6329 1.6344 1.9093 2.0333 1.3937 1.4084 1.0176 1.4825 1.4793 1.4781 1.4882 1.0392 1.4563 1.5083 1.3932 1.4432 1.4128 1.5538 1.1052 1.1076 1.4142 1.4173 1.4761 1.4358 1.1061 1.1203 1.0958 1.0886 1.0991 1.0996 1.4036 1.0952 1.0956 1.1046 1.1195 1.1052 1.1047 1.1207 1.1035 1.1076 1.103 1.1054 -DE/DX = 0.0001|-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 = -0.0002|-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 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 2 2 2 3 3 6 10 10 14 12 12 18 1 1 20 8 8 9 7 7 10 7 7 7 12 12 21 4 4 8 13 13 15 5 5 5 9 9 23 8 8 11 4 4 7 1 1 1 11 11 27 10 10 17 11 11 16 5 5 5 32 32 33 5 5 5 35 35 36 6 6 6 39 39 40 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 6 15 6 15 15 14 29 29 18 19 19 20 38 38 9 14 14 10 13 13 12 21 22 21 22 22 8 16 16 15 17 17 9 23 24 23 24 24 11 25 25 7 26 26 11 27 28 27 28 28 17 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 39 40 41 40 41 41 121.4169 107.747 109.4295 107.3591 108.8658 99.8437 109.2359 125.4909 125.2727 111.8223 113.0978 111.3352 112.5351 102.6379 112.7462 126.6088 106.2095 127.1586 107.7096 133.3478 118.9423 112.3245 110.7961 109.4593 107.7311 109.577 106.7872 106.9583 130.6945 122.3464 119.9834 120.3064 119.689 112.5898 107.8512 111.8428 108.0286 109.5992 106.6669 119.3972 120.7611 119.8333 109.8859 120.909 129.205 110.3517 99.6525 99.0557 116.5085 116.2765 112.0843 117.5356 121.7008 120.7618 121.4617 118.8744 119.6611 109.6752 113.4553 109.5975 108.0007 107.9993 107.9545 109.4189 112.9146 110.5491 108.0805 107.5596 108.1465 114.7201 108.9003 107.3081 107.8527 109.5112 108.3969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 2 2 3 3 15 15 2 2 2 3 3 3 6 6 6 14 14 29 29 10 10 29 29 18 18 18 19 19 19 12 12 12 19 19 19 12 12 12 18 18 18 1 1 1 38 38 38 9 9 14 14 8 8 8 14 14 14 8 8 9 9 7 7 13 13 7 7 10 10 7 7 7 21 21 21 22 22 22 4 4 8 8 15 15 17 17 13 13 13 17 17 17 13 13 15 15 10 10 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 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 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 16 16 16 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 10 10 10 10 14 14 14 14 12 12 12 12 12 12 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 8 8 8 9 9 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 20 38 20 38 20 38 11 27 28 11 27 28 11 27 28 8 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91.978 -20.6568 -156.2843 -1.1546 178.2311 -179.4781 -0.0923 0.6995 -178.6815 -179.7889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2336999999998 AuxInfo=1/0/N:20,18,19,17,16,9,12,13,14,15,11,7,8,10,6,4,5,2,3,1/E:(2,3)(18,19)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:41SO1O1NNNC3C3CC3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s4s8;;s5s9;s8s11;s4s7;s1s11;s10;s11s16;s5;s5;s6;s9;s9;s12;s12;s13;s14;s15;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.454565 0.000000 1.454756 2.521164 0.000000 6.378028 6.357899 6.278114 0.000000 7.308935 8.150015 6.152885 5.857270 0.000000 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6.454210 2.132448 8.024697 4.166230 4.826042 2.786848 6.215837 6.068507 2.742518 4.748717 5.368568 6.524325 7.294700 7.211288 3.401172 1.103465 9.452705 3.074134 2.166983 3.771626 3.056698 3.921552 5.714059 7.564466 5.959006 7.420309 8.320855 8.198471 4.232335 3.819251 3.650881 1.781432 1.801049 0.000000 2.365064 3.547786 2.680815 8.715801 7.971204 1.039169 7.733007 6.678138 7.847053 7.435794 4.821355 7.382669 5.339898 8.865617 3.564596 7.099599 5.847050 8.273567 7.464168 2.119041 8.934579 7.494821 7.969736 6.291744 4.931581 9.875015 3.802658 3.262320 9.532036 7.938666 5.834580 8.910720 7.455911 8.965168 8.206579 6.436789 7.617275 0.000000 3.237851 3.241119 3.974314 9.765045 9.761346 2.195442 9.225147 8.054616 9.577711 8.481284 6.041182 9.024177 6.858975 10.158336 4.899407 7.857260 6.622295 9.875496 9.494028 1.107604 10.673842 9.416735 9.385953 7.907188 6.743451 11.176674 4.776100 5.075398 10.427554 8.461259 6.289524 10.337543 8.967163 10.644363 10.266226 8.485837 9.745742 2.443946 0.000000 2.867132 2.504063 4.222079 8.964073 9.968668 2.120068 8.738514 7.416792 9.324127 7.624364 5.157852 9.036495 6.253398 9.552169 4.017900 6.780089 5.485790 10.298166 9.754683 1.103027 10.422817 9.152825 9.397348 7.961981 6.367908 10.612586 3.560804 4.441790 9.543623 7.271023 4.941845 10.707139 9.516050 11.158683 10.642354 8.841980 9.837099 2.989747 1.786768 0.000000 3.775529 4.035236 4.822857 10.195593 10.440151 2.101246 9.660099 8.406177 10.032281 8.833611 6.152144 9.706760 7.101012 10.632871 4.785755 8.115686 6.755906 10.762861 9.989337 1.105373 11.135392 9.700668 10.212942 8.615409 6.970791 11.694821 4.387397 4.810441 10.868364 8.718805 6.311919 11.321859 9.937279 11.503419 10.767082 8.990707 10.065962 2.588360 1.807335 1.791120 0.000000 0.3621589 0.1737687 0.1269067 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= 246 246 246 246 246 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11801 LenP2D= 36307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.42D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1256.73085690395 -1256.74762992685 -0.016773022903 -1257.22335872984 -0.475728802993 -1257.32075094204 -0.097392212198 -1257.38759092819 -0.066839986146 -1257.39068246197 -0.003091533786 -1257.39094428149 -0.000261819516 -1257.39111667179 -0.000172390299 -1257.39112312843 -0.000006456647 -1257.39128827167 -0.000165143239 -1257.39128826564 0.000000006034 -1257.39128875553 -0.000000489895 -1257.39128890962 -0.000000154084 -1257.39128895726 -0.000000047646 -1257.39128896105 -0.000000003789 -1257.39128896123 -0.000000000183 -1257.39128896126 -0.000000000022 -1257.39128896127 -0.000000000010 -1257.39128896 18 1.254522371086e+03 -6.421338877007e+03 2.173109216193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.24047313e-01 -9.65742583e-01 1.52961785e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 7 7 7 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 0.045394609 0.021535816 0.100659374 0.074161866 -0.102250168 -0.115523662 -0.129862298 0.102818190 -0.040453200 0.008586461 -0.031739636 -0.012222962 -0.008395382 0.003998338 0.004965984 0.040592279 0.027686215 0.012524348 -0.016852504 0.011776966 0.003720338 0.006433840 0.022532618 0.007283958 -0.004703093 0.002279726 0.003343751 0.014374210 -0.022856712 -0.009083573 -0.008498915 0.014337344 0.014831994 -0.002759308 -0.010290612 0.005382643 -0.005016069 0.002514874 0.002810868 -0.012817823 0.000776497 -0.000518668 -0.020636509 -0.037448889 0.043254892 0.003350223 -0.003880394 -0.001477920 0.006094610 -0.024464211 -0.007743523 -0.010390370 -0.000265477 -0.001257811 -0.011333634 0.007417959 0.009601291 -0.006547363 0.004548230 0.001270800 -0.006465825 0.001573056 0.000846177 0.001159700 0.006858226 0.003316746 -0.003430343 -0.002548917 -0.003862849 0.013919806 0.002772843 -0.004690882 -0.000382298 0.006181866 0.001411318 -0.005566379 0.001442030 0.000686151 0.006239539 -0.000196221 -0.000791860 -0.000160749 0.006065183 0.000637032 0.000454269 -0.005863265 -0.002322471 0.002393328 -0.006368098 -0.002431249 0.005367628 0.000071319 -0.000740000 -0.001469407 -0.004438315 -0.004679295 0.011743620 0.006432124 -0.006627308 -0.002620263 0.004658299 0.003143441 -0.003377562 0.005396865 -0.002113805 0.014739021 0.002643019 -0.001318479 0.001750508 -0.005234465 0.003337897 -0.005658152 -0.000278235 -0.007056757 0.003446726 0.005211403 0.000129737 -0.000664224 -0.002766813 -0.004953106 0.007406227 -0.010638578 0.006710641 0.129862298 0.026158965 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1257.48118438536 -1257.48124837840 -0.000063993036 -1257.48123188080 0.000016497592 -1257.48124931741 -0.000017436602 -1257.48138390668 -0.000134589273 -1257.48138299675 0.000000909934 -1257.48138415978 -0.000001163037 -1257.48138438385 -0.000000224069 -1257.48138445740 -0.000000073547 -1257.48138445859 -0.000000001187 -1257.48138445953 -0.000000000943 -1257.48138445962 -0.000000000087 -1257.48138445963 -0.000000000013 -1257.48138446 13 1.252187541087e+03 -6.296789419216e+03 2.112818335801e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.270114 -18.754821 -18.752614 -14.052361 -14.025734 -13.982260 -9.949042 -9.948822 -9.937538 -9.925442 -9.922598 -9.915661 -9.913598 -9.912067 -9.910914 -9.910882 -9.907231 -9.903319 -9.902278 -9.896554 -7.861944 -5.882140 -5.880542 -5.878175 -0.953811 -0.905809 -0.864512 -0.827377 -0.817576 -0.782524 -0.735793 -0.718121 -0.680265 -0.656270 -0.654006 -0.628492 -0.620803 -0.590727 -0.578958 -0.560073 -0.538295 -0.517484 -0.504669 -0.492016 -0.455078 -0.448531 -0.439426 -0.428119 -0.421022 -0.415367 -0.412287 -0.405094 -0.397165 -0.393326 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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 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 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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 0.74114 1.22723 0.97915 1.00478 1.16190 0.58356 1.79557 1.79678 1.79659 0.20952 0.20961 0.20977 0.67870 0.69133 0.68710 0.38104 0.42522 0.45027 1.13287 0.85892 0.97874 1.02012 1.11297 1.10209 1.04239 0.45027 0.44782 0.40687 1.13287 0.85892 0.97833 1.01390 0.99215 1.05673 1.20867 0.38391 0.43684 0.50190 1.15912 0.83116 0.82639 0.72425 0.97475 1.02183 1.12537 0.12256 0.20738 0.40928 1.15941 0.83093 0.83354 0.73032 1.16858 0.93500 0.90206 0.36208 0.10882 0.04888 1.15980 0.83054 0.86285 0.86088 0.87192 0.96623 1.06855 0.14856 0.26072 0.46584 1.17431 0.81396 0.74512 0.39295 0.88595 0.89356 0.82924 -0.20798 -0.07363 0.15873 1.17429 0.81378 0.74791 0.49478 0.91855 0.88567 0.82610 -0.05914 -0.08985 0.17139 1.17424 0.81413 0.72055 0.67967 0.91933 0.86214 0.90104 0.20487 0.12297 0.16452 1.17433 0.81394 0.76076 0.32219 0.87843 0.88686 0.82554 -0.07919 0.01533 0.16472 1.17432 0.81406 0.74869 0.37409 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0.51336 0.26597 0.50768 0.29940 0.51577 0.25856 0.49317 0.19760 0.51083 0.25943 0.50518 0.22703 0.50702 0.25153 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 S O O N N N 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 0.970761 -0.553050 -0.564227 -0.402097 -0.079614 -0.495878 0.387796 0.116531 -0.563461 0.237089 0.543616 -0.357975 -0.532239 -0.433712 -0.793311 -0.343063 -0.350755 -0.617415 -0.621695 -0.602989 0.226820 0.215069 0.221637 0.212944 0.251401 0.272248 0.273980 0.275473 0.308845 0.231770 0.238513 0.224797 0.195856 0.218860 0.220672 0.192914 0.225676 0.309230 0.229740 0.267793 0.241451 0.00000 -3.82909180e-01 -9.47787758e-01 8.18186428e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9733 -2.4090 2.0796 3.3280 -118.9505 -104.7818 -132.9064 10.7610 13.2047 9.7628 -0.0710 14.0978 -14.0268 10.7610 13.2047 9.7628 26.0950 -101.8916 -15.1572 -30.5247 8.1284 7.6217 -48.2361 -11.0428 -33.4186 -9.7255 -7017.7233 -2945.5741 -600.0513 266.6894 111.5027 15.5846 150.9210 -34.2720 -18.2395 -1473.1977 -1389.8939 -669.3471 0.3605 41.1211 -59.7618 0 -1257.4813845 7.078E-9 5.573E-5 -0.0527615,10.4813324,-10.4285709,8.000554,9.8173596,7.2583943 C01 [X(C14H21N3O2S1)] -0.3829092 -0.9477878 0.8181864 @ 0.000095183 -0.000080046 0.000214240 0.000053072 -0.000012141 -0.000028580 -0.000157161 0.000120670 0.000001573 0.000014460 0.000024375 -0.000037674 -0.000003947 0.000016856 -0.000011108 0.000180640 -0.000040614 -0.000238006 -0.000021565 0.000017169 -0.000023164 0.000012303 -0.000045917 0.000044503 0.000043209 -0.000002024 0.000000943 -0.000017232 0.000017154 0.000018933 0.000002027 -0.000084087 -0.000037759 -0.000040847 0.000009669 -0.000018509 -0.000005278 0.000022545 0.000011430 -0.000008392 -0.000000438 0.000035663 0.000049939 0.000138516 -0.000072210 -0.000000684 -0.000013881 -0.000002103 -0.000003816 0.000070804 0.000022935 0.000027155 -0.000012136 0.000029759 0.000023633 -0.000025279 -0.000006552 -0.000207351 0.000127731 0.000202081 -0.000010825 0.000016188 0.000006162 0.000037270 -0.000018326 -0.000010867 -0.000001119 -0.000013201 0.000004068 0.000000610 0.000004031 0.000001904 -0.000004617 -0.000004103 -0.000002987 0.000009085 -0.000018863 0.000007112 0.000001525 0.000007169 0.000006051 -0.000005723 -0.000004037 -0.000014735 -0.000001223 0.000006464 -0.000009584 0.000000413 0.000006299 0.000000414 -0.000006474 -0.000013402 -0.000004490 -0.000006928 0.000005984 0.000001593 -0.000011886 -0.000003598 -0.000002729 -0.000000933 -0.000004008 -0.000005109 -0.000003154 -0.000007589 0.000002082 -0.000017337 -0.000005859 0.000002314 -0.000011265 0.000000849 -0.000001705 -0.000032943 -0.000125825 -0.000029295 0.000031483 -0.000043353 -0.000027906 0.000000606 -0.000024237 -0.000021868 -0.000001912 -0.000009510 -0.000006821 274.2336999999998 AuxInfo=1/0/N:20,18,19,17,16,9,12,13,14,15,11,7,8,10,6,4,5,2,3,1/E:(2,3)(18,19)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:41SO1O1NNNC3C3CC3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s4s8;;s5s9;s8s11;s4s7;s1s11;s10;s11s16;s5;s5;s6;s9;s9;s12;s12;s13;s14;s15;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000005358 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C14H21N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2336999999998 0 1 AuxInfo=1/0/N:20,18,19,17,16,9,12,13,14,15,11,7,8,10,6,4,5,2,3,1/E:(2,3)(18,19)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:41SO1O1NNNC3C3CC3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s4s8;;s5s9;s8s11;s4s7;s1s11;s10;s11s16;s5;s5;s6;s9;s9;s12;s12;s13;s14;s15;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2290.inp" -scrdir="/scratch/" chk=000005358-Freq.chk nprocshared=8 mem=21GB #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 000005358 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 32 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000064 0.129982 0.026998 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.042444e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1674.3021696194 250 576 250 79 79 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 41 41 41 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 0 274.2336999999998 AuxInfo=1/0/N:20,18,19,17,16,9,12,13,14,15,11,7,8,10,6,4,5,2,3,1/E:(2,3)(18,19)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:41SO1O1NNNC3C3CC3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s4s8;;s5s9;s8s11;s4s7;s1s11;s10;s11s16;s5;s5;s6;s9;s9;s12;s12;s13;s14;s15;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632895 0.000000 1.634390 2.849535 0.000000 6.620974 6.764093 6.566078 0.000000 7.131711 8.189218 5.839109 6.007630 0.000000 1.909308 2.865737 2.859857 8.366632 8.367230 0.000000 6.027733 6.681156 5.533931 2.293322 3.860232 7.635718 0.000000 4.822064 5.409270 4.631439 2.279992 4.738320 6.447398 1.456308 0.000000 6.499454 7.403938 5.693378 3.758746 2.526204 7.943765 1.508281 2.648685 0.000000 5.329059 5.514118 5.445808 1.393669 5.980873 7.033345 2.341416 1.443173 3.807091 0.000000 2.898396 3.516068 3.457398 4.178338 6.312732 4.348552 3.862933 2.443460 4.730388 2.807017 0.000000 6.171363 7.082420 5.050387 4.615693 1.482465 7.616159 2.543556 3.355908 1.553813 4.540848 5.077489 0.000000 3.633799 4.490146 3.549932 3.608256 4.967881 5.119149 2.634625 1.412761 3.330811 2.460074 1.417337 3.740699 0.000000 6.967603 7.365566 6.605448 1.408353 4.847951 8.674184 1.393211 2.279174 2.598938 2.284530 4.653478 3.572166 3.676704 0.000000 2.033252 3.001549 2.992394 5.652893 6.971315 3.017774 5.132764 3.796138 5.750470 4.282855 1.476129 5.917202 2.505777 6.059586 0.000000 4.888306 4.781888 5.412860 2.551998 7.153311 6.522337 3.694819 2.503373 5.097933 1.414250 2.476991 5.710945 2.883863 3.673787 3.815190 0.000000 3.705633 3.702718 4.497843 3.758701 7.272124 5.205861 4.262509 2.835409 5.448232 2.409487 1.435830 5.908814 2.474738 4.640082 2.517950 1.403616 0.000000 7.540761 8.502475 6.080308 6.927139 1.479262 8.757077 4.970583 5.759990 3.823392 6.912833 7.180321 2.452813 5.938960 5.836086 7.753373 8.017613 8.112103 0.000000 7.002277 8.279848 5.731205 6.766387 1.478075 7.953397 4.492548 5.140924 3.112337 6.525672 6.333656 2.470147 5.036886 5.680523 6.743928 7.590491 7.486830 2.442108 0.000000 2.835128 3.000495 3.904373 9.330755 9.655939 1.488154 8.833268 7.589756 9.245297 7.993851 5.408717 8.861961 6.337012 9.771278 4.148213 7.305157 5.991698 9.935564 9.324880 0.000000 7.599906 8.467700 6.770537 4.110112 2.709765 9.046254 2.163353 3.528341 1.105209 4.481367 5.750196 2.163752 4.371409 2.758842 6.817750 5.850808 6.361036 3.979244 3.439733 10.350242 0.000000 6.377476 7.460677 5.630491 4.373863 2.798369 7.625633 2.148173 2.896134 1.107569 4.193444 4.602775 2.189597 3.211563 3.361956 5.447183 5.358276 5.501653 4.227274 2.816805 9.005779 1.776310 0.000000 6.570953 7.266270 5.461159 4.430009 2.103932 8.155139 2.751070 3.646831 2.168334 4.567842 5.510540 1.106117 4.267357 3.405321 6.467846 5.760744 6.136139 2.554179 3.397818 9.297903 2.501927 3.087202 0.000000 5.102333 6.063494 3.932936 4.731269 2.165342 6.532521 2.789614 3.089465 2.199390 4.339091 4.332076 1.120326 3.103722 3.962395 5.020855 5.309270 5.280959 2.854650 2.717449 7.761865 3.095108 2.551763 1.785905 0.000000 3.648958 4.823009 3.232405 4.466361 4.365174 4.911495 2.975234 2.186379 3.148633 3.463721 2.180574 3.367100 1.095800 4.244469 2.720014 3.979428 3.466414 5.351990 4.190267 6.260218 4.229966 2.794889 4.114913 2.636496 0.000000 8.005724 8.387887 7.554693 2.177992 5.044957 9.720611 2.245775 3.349010 3.013918 3.309209 5.741059 3.954521 4.728297 1.088620 7.140041 4.654779 5.698602 5.974680 6.009096 10.822034 2.760541 3.862056 3.631915 4.574310 5.210514 0.000000 2.468095 3.028451 3.798006 6.256470 8.063954 3.020532 6.024958 4.628043 6.750084 4.865366 2.198904 6.987595 3.451606 6.832865 1.099083 4.113119 2.719954 8.847910 7.821914 3.878945 7.794935 6.436584 7.505828 6.105203 3.775520 7.920284 0.000000 2.459073 3.791791 3.040729 6.189945 6.671227 2.962549 5.294822 4.120574 5.647036 4.884160 2.196641 5.801076 2.725380 6.385699 1.099602 4.647500 3.454087 7.500714 6.223261 4.314484 6.708510 5.161550 6.508280 4.910572 2.514633 7.433742 1.823695 0.000000 7.357469 7.322859 7.400273 1.017564 6.901015 9.120502 3.268580 3.265763 4.689218 2.150448 4.938537 5.526984 4.539302 2.161948 6.409270 2.916776 4.274002 7.762872 7.727691 9.996113 4.915446 5.337311 5.227373 5.681547 5.447013 2.557250 6.907264 7.029337 0.000000 5.680637 5.309992 6.320891 2.901152 8.098943 7.283637 4.536006 3.500683 6.001954 2.197116 3.471615 6.636796 3.979028 4.227194 4.694609 1.095180 2.177620 8.924524 8.615578 7.916518 6.660583 6.330967 6.574834 6.291619 5.074537 5.078676 4.812122 5.596997 2.879336 0.000000 3.751444 3.427425 4.870940 4.692714 8.290681 5.044312 5.356511 3.930487 6.534629 3.409398 2.186583 6.942997 3.456500 5.678989 2.715268 2.166200 1.095580 9.078654 8.458838 5.604109 7.455820 6.555146 7.157419 6.251615 4.356549 6.718327 2.480056 3.754449 5.070458 2.505996 0.000000 7.951691 8.738462 6.540093 6.702126 2.123328 9.320986 4.983148 5.872311 4.012145 6.858265 7.481419 2.679362 6.258779 5.614690 8.197914 8.000050 8.252811 1.104560 3.397005 10.431242 4.031931 4.660060 2.304055 3.223272 5.842806 5.621824 9.275366 8.078140 7.443010 8.819045 9.227272 0.000000 6.850683 7.808962 5.307966 7.179897 2.181715 7.991146 5.288582 5.818952 4.303888 6.980096 6.897344 2.800420 5.785402 6.246426 7.314275 7.940221 7.881328 1.119519 2.784731 9.105223 4.698795 4.638248 2.938504 2.753104 5.154687 6.538469 8.393939 7.065451 8.038483 8.866428 8.773785 1.799347 0.000000 8.439396 9.474141 6.940171 7.911012 2.122791 9.527270 5.892259 6.740601 4.618074 7.930887 8.145378 3.405658 6.884686 6.752036 8.648788 9.059241 9.132386 1.105151 2.669776 10.724671 4.623847 4.893572 3.576249 3.853217 6.216129 6.808416 9.746486 8.303460 8.743525 9.979356 10.101492 1.787686 1.799297 0.000000 7.947047 9.256749 6.614189 7.783615 2.119144 8.780006 5.511707 6.231676 4.071449 7.606204 7.414862 3.416939 6.132098 6.634405 7.758572 8.690848 8.586728 2.645016 1.104688 10.142918 4.197976 3.777607 4.210506 3.742496 5.258128 6.856903 8.828286 7.175510 8.724890 9.711022 9.551318 3.644591 3.073627 2.392190 0.000000 6.165093 7.512169 4.839904 6.971516 2.174960 6.989582 4.761059 5.105472 3.591805 6.519229 5.882090 2.790594 4.718348 6.051758 6.088342 7.425840 7.132438 2.796548 1.120655 8.347266 4.182059 3.231225 3.735420 2.565293 3.762456 6.540518 7.159460 5.513135 7.962842 8.484425 8.028340 3.812315 2.675535 3.135437 1.801283 0.000000 7.099974 8.413458 6.018610 6.454211 2.132447 8.024696 4.166231 4.826042 2.786848 6.215837 6.068507 2.742517 4.748718 5.368567 6.524325 7.294700 7.211289 3.401171 1.103464 9.452705 3.074133 2.166983 3.771626 3.056698 3.921553 5.714059 7.564466 5.959006 7.420309 8.320855 8.198471 4.232334 3.819251 3.650881 1.781432 1.801048 0.000000 2.365064 3.547786 2.680815 8.715802 7.971204 1.039169 7.733006 6.678139 7.847053 7.435794 4.821355 7.382669 5.339899 8.865618 3.564596 7.099599 5.847050 8.273568 7.464168 2.119042 8.934579 7.494822 7.969736 6.291744 4.931581 9.875015 3.802657 3.262320 9.532037 7.938666 5.834581 8.910721 7.455911 8.965168 8.206579 6.436790 7.617275 0.000000 3.237850 3.241119 3.974314 9.765045 9.761346 2.195442 9.225147 8.054616 9.577711 8.481284 6.041181 9.024177 6.858975 10.158336 4.899407 7.857260 6.622294 9.875496 9.494028 1.107604 10.673842 9.416735 9.385954 7.907188 6.743451 11.176674 4.776099 5.075397 10.427553 8.461259 6.289524 10.337543 8.967163 10.644363 10.266227 8.485838 9.745742 2.443947 0.000000 2.867132 2.504063 4.222079 8.964073 9.968669 2.120069 8.738514 7.416793 9.324127 7.624365 5.157852 9.036495 6.253399 9.552170 4.017901 6.780089 5.485790 10.298166 9.754683 1.103027 10.422818 9.152825 9.397348 7.961982 6.367908 10.612586 3.560804 4.441790 9.543624 7.271023 4.941846 10.707139 9.516050 11.158683 10.642355 8.841980 9.837099 2.989747 1.786768 0.000000 3.775529 4.035236 4.822856 10.195592 10.440151 2.101246 9.660098 8.406177 10.032280 8.833611 6.152143 9.706759 7.101012 10.632871 4.785755 8.115686 6.755905 10.762860 9.989337 1.105372 11.135392 9.700668 10.212942 8.615409 6.970790 11.694820 4.387396 4.810441 10.868364 8.718804 6.311919 11.321859 9.937278 11.503419 10.767082 8.990707 10.065961 2.588360 1.807334 1.791119 0.000000 C14H21N3O2S 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 0 274.2336999999998 AuxInfo=1/0/N:20,18,19,17,16,9,12,13,14,15,11,7,8,10,6,4,5,2,3,1/E:(2,3)(18,19)/CRV:4.3,5.3,8.3,9.3,11.3,12.3,13.3,14.3,18.1,19.1/rA:41SO1O1NNNC3C3CC3C3CC3C3CC3C3CCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;s7;s7;s4s8;;s5s9;s8s11;s4s7;s1s11;s10;s11s16;s5;s5;s6;s9;s9;s12;s12;s13;s14;s15;s15;s4;s16;s17;s18;s18;s18;s19;s19;s19;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3621589 0.1737687 0.1269067 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= 13861 NPrTT= 69117 LenC2= 11801 LenP2D= 36307. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.42D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1256.79811952470 -1256.93758217060 -0.139462645899 -1256.75427760484 0.183304565762 -1256.39765986061 0.356617744234 -1256.39765804728 0.000001813321 -1255.97684333515 0.420814712131 -1257.04831777177 -1.071474436620 -1256.89825785644 0.150059915334 -1257.42546360012 -0.527205743681 -1257.37199000727 0.053473592846 -1257.38477027518 -0.012780267901 -1257.47866286210 -0.093892586928 -1257.48098954702 -0.002326684914 -1257.48130207058 -0.000312523559 -1257.48132906034 -0.000026989767 -1257.48133583766 -0.000006777320 -1257.48133670350 -0.000000865839 -1257.48133675730 -0.000000053795 -1257.48133676256 -0.000000005261 -1257.48133676324 -0.000000000677 -1257.48133676322 0.000000000017 -1257.48133676325 -0.000000000035 -1257.48133676 22 1.252187827911e+03 -6.296789880800e+03 2.112818546506e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327548. IVT= 210048 IEndB= 210048 NGot= 2818572288 MDV= 2326151241 LenX= 2326151241 LenY= 2326088300 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 2818571624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129611. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 8.05D+02 1.38D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 2.70D+02 3.62D+00. 123 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.04D+00 1.76D-01. 123 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.65D-04 1.33D-03. 77 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.48D-08 1.66D-05. 10 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.90D-12 1.76D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.16D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 582 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.489 31.193 234.519 -9.027 -16.167 141.740 582.673 44.961 458.822 -29.335 -66.500 289.271 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2738.400S 2017-04-14T05:20:30.000+02:00 -88.27011 -18.75482 -18.75261 -14.05235 -14.02574 -13.98226 -9.94904 -9.94882 -9.93753 -9.92544 -9.92259 -9.91566 -9.91359 -9.91206 -9.91091 -9.91088 -9.90723 -9.90332 -9.90227 -9.89655 -7.86194 -5.88214 -5.88054 -5.87817 -0.95381 -0.90580 -0.86451 -0.82737 -0.81758 -0.78252 -0.73579 -0.71812 -0.68026 -0.65627 -0.65400 -0.62849 -0.62080 -0.59073 -0.57896 -0.56007 -0.53829 -0.51748 -0.50467 -0.49201 -0.45508 -0.44853 -0.43942 -0.42812 -0.42102 -0.41536 -0.41229 -0.40509 -0.39716 -0.39332 -0.38546 -0.38058 -0.37749 -0.37242 -0.35965 -0.35296 -0.35043 -0.34603 -0.33709 -0.33473 -0.31990 -0.31664 -0.30989 -0.30474 -0.29970 -0.28704 -0.25576 -0.25149 -0.23898 -0.23110 -0.22668 -0.21021 -0.20370 -0.18755 -0.15338 -0.09380 -0.05271 -0.04050 -0.02550 0.01026 0.02108 0.02843 0.04325 0.06417 0.07618 0.08762 0.09508 0.09931 0.11005 0.11252 0.11498 0.11717 0.12037 0.12738 0.13188 0.14427 0.14721 0.15019 0.15377 0.15548 0.15760 0.16475 0.16846 0.17203 0.18527 0.19024 0.19369 0.19716 0.20191 0.20225 0.21050 0.21566 0.22941 0.23282 0.24325 0.24790 0.25530 0.25786 0.26515 0.26889 0.27223 0.28036 0.28628 0.29455 0.30782 0.30972 0.32038 0.32719 0.32884 0.33395 0.33757 0.34773 0.35180 0.35870 0.36110 0.36851 0.37770 0.37885 0.38756 0.39062 0.39722 0.40474 0.41327 0.42083 0.43161 0.43314 0.44930 0.45447 0.45886 0.48618 0.49273 0.50541 0.50885 0.52011 0.52716 0.53320 0.55195 0.56245 0.57142 0.57753 0.58799 0.60795 0.61519 0.62707 0.64038 0.66247 0.66561 0.67639 0.68845 0.70982 0.71744 0.74700 0.76513 0.76900 0.78312 0.80032 0.81584 0.82252 0.82998 0.84062 0.85030 0.85514 0.87461 0.88171 0.89873 0.91875 0.93401 0.94716 0.95091 0.95394 0.96163 0.97822 0.98904 1.00049 1.01113 1.03856 1.04675 1.06562 1.07117 1.07655 1.09107 1.10914 1.11815 1.12449 1.13865 1.14278 1.15619 1.17624 1.20030 1.24616 1.26156 1.26652 1.28922 1.29592 1.32971 1.33301 1.39448 1.42593 1.44729 1.47292 1.50942 1.55849 5.09227 5.10350 5.15284 7.27371 22.31479 22.50240 22.52344 22.53308 22.54847 22.58333 22.60154 22.61430 22.62693 22.65733 22.68415 22.71732 22.74665 22.79911 31.42843 31.48774 31.53550 41.43156 41.44407 191.49438 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 S O O N N N 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 0.970848 -0.553076 -0.564255 -0.402068 -0.079559 -0.495916 0.387827 0.116514 -0.563594 0.237035 0.543626 -0.357746 -0.532183 -0.433702 -0.793359 -0.343045 -0.350749 -0.617395 -0.621839 -0.602985 0.226830 0.215085 0.221584 0.212886 0.251367 0.272247 0.274002 0.275454 0.308835 0.231762 0.238527 0.224786 0.195840 0.218853 0.220697 0.192929 0.225707 0.309238 0.229741 0.267797 0.241454 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 S O O N N N C C C C C C C C C C C C C C 0.970848 -0.553076 -0.564255 -0.093233 -0.079559 -0.186678 0.387827 0.116514 -0.121679 0.237035 0.543626 0.076725 -0.280815 -0.161455 -0.243904 -0.111283 -0.112222 0.022085 0.017493 0.136007 0.00000 4.34230579e-01 9.05435164e-01 8.40122032e-01 3.10489496e+02 3.11930848e+01 2.34518926e+02 -9.02654785e+00 -1.61671562e+01 1.41740157e+02 -8.5680 -3.4630 -0.0021 -0.0013 -0.0009 4.0739 15.7020 22.2564 24.2377 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3690 22.1192 24.1511 34.2813 43.6857 53.5987 68.0660 82.1502 108.5867 127.3382 152.9222 164.1687 177.0079 198.6483 205.4489 221.4909 241.0625 246.5865 253.0781 263.4841 317.9476 327.7773 335.1217 356.7309 388.2696 420.1964 425.0529 437.8704 445.2699 477.7969 497.7825 515.5075 529.5508 578.0779 609.7371 659.7579 713.6763 748.4948 765.3978 789.3062 796.5430 799.6970 805.6269 813.3668 819.9599 836.2907 874.1350 899.5099 924.5285 944.2145 955.7902 1008.1449 1012.8051 1014.9485 1031.1843 1055.5537 1063.1980 1069.2557 1089.7606 1090.0547 1092.6810 1113.5901 1126.8058 1151.5456 1155.8607 1199.7096 1216.2317 1223.6732 1241.4210 1259.7101 1262.6496 1292.5742 1298.3649 1311.7357 1323.1165 1334.1428 1369.1262 1396.3513 1413.6218 1416.5571 1422.0505 1433.1241 1441.0785 1458.6573 1461.4557 1462.8920 1471.9399 1473.1804 1476.3997 1479.3716 1481.2505 1481.2996 1488.3391 1564.4994 1588.6012 1628.5525 2848.2234 2853.4994 2870.6968 2966.4781 2984.6081 3018.3620 3023.6144 3027.2717 3055.3336 3057.3960 3068.9516 3076.2486 3082.1978 3094.6846 3134.2220 3139.7838 3156.7518 3159.4752 3222.8855 3357.9630 3610.1375 4.8412 6.6628 2.6187 4.1015 4.4502 1.7495 4.0654 1.5387 2.1452 5.5444 4.4558 5.0592 3.5594 5.6048 2.7278 1.1852 2.1743 1.4786 4.8808 6.8793 4.1900 2.5944 3.0955 2.7453 4.8154 3.7781 2.8979 3.7175 2.9238 3.9573 7.2705 4.3910 1.2576 3.6654 3.1167 3.7989 4.4384 3.9013 4.3695 1.3836 1.6012 1.5123 2.5871 3.4964 2.4961 3.5057 2.4102 1.6080 4.0457 1.3765 2.7135 2.1171 2.3656 3.5675 1.6512 2.5379 2.3510 1.3692 1.3170 1.2808 1.4873 1.2697 1.3190 1.2579 1.6684 1.2061 2.0210 1.9414 2.2167 1.9048 1.7917 1.3474 1.6587 1.8923 1.2282 1.7805 1.3272 4.9011 1.1029 1.1416 1.2296 2.3337 1.1647 1.0583 1.0513 1.0777 4.2623 1.1431 1.1277 3.2151 1.0685 1.0669 1.0633 6.4403 5.7343 6.8527 1.0582 1.0657 1.0594 1.0353 1.0625 1.0735 1.0835 1.0755 1.1002 1.1006 1.0578 1.1009 1.1004 1.0984 1.0875 1.0924 1.0984 1.1109 1.0985 1.0747 1.0809 0.0007 0.0019 0.0009 0.0028 0.0050 0.0030 0.0111 0.0061 0.0149 0.0530 0.0614 0.0803 0.0657 0.1303 0.0678 0.0343 0.0744 0.0530 0.1842 0.2814 0.2496 0.1642 0.2048 0.2058 0.4277 0.3930 0.3085 0.4199 0.3415 0.5323 1.0614 0.6875 0.2078 0.7217 0.6827 0.9743 1.3319 1.2878 1.5082 0.5079 0.5986 0.5698 0.9893 1.3628 0.9888 1.4446 1.0851 0.7666 2.0375 0.7230 1.4605 1.2678 1.4297 2.1652 1.0345 1.6661 1.5658 0.9223 0.9215 0.8967 1.0462 0.9277 0.9867 0.9827 1.3133 1.0228 1.7614 1.7127 2.0128 1.7809 1.6830 1.3263 1.6475 1.9184 1.2668 1.8672 1.4658 5.6303 1.2986 1.3496 1.4650 2.8239 1.4251 1.3267 1.3230 1.3588 5.4410 1.4616 1.4483 4.1457 1.3812 1.3793 1.3877 9.2877 8.5263 10.7081 5.0580 5.1124 5.1439 5.3677 5.5763 5.7625 5.8360 5.8073 6.0514 6.0613 5.8697 6.1381 6.1590 6.1981 6.2943 6.3453 6.4492 6.5337 6.7229 7.1400 8.3003 0.1789 3.5276 0.9083 0.1995 3.0626 4.9328 2.1039 0.3093 2.0583 3.1471 13.8629 5.5635 3.6216 2.7816 0.8631 0.8821 0.1948 2.2568 54.7586 2.3817 9.3027 5.6175 7.7016 15.5079 21.1094 42.7600 15.0845 47.4251 7.2144 42.4201 12.3081 7.1308 87.0855 14.1870 7.7701 28.5718 7.5088 2.7732 3.5813 10.6844 86.1269 11.6186 47.0524 26.9447 55.8379 10.6677 16.7025 13.4411 7.1879 2.8725 39.6911 8.9305 4.7795 8.9216 24.5563 45.3003 0.5631 47.9594 7.1145 4.4321 36.0392 7.3141 5.8052 9.2892 7.2857 84.8363 42.5824 30.9335 12.1108 9.2727 1.5221 4.8562 7.0641 16.2059 5.0587 15.3815 10.5030 67.4456 16.3426 2.7105 4.5325 6.7442 2.9509 23.6047 14.1419 9.5574 4.6135 7.1306 18.4708 6.0318 10.3009 17.0011 22.5241 0.4177 11.6486 50.4632 63.8114 75.9328 157.1897 76.9098 26.1823 49.5515 41.8276 30.1689 30.3569 25.1648 12.6337 30.4773 55.5807 5.0936 4.4731 6.9233 11.0660 1.9463 1.7248 12.3436 82.6210 16 8 8 7 7 7 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 0.09 -0.01 0.00 0.05 -0.09 -0.03 0.17 0.06 0.05 0.02 0.03 0.01 -0.18 -0.04 -0.02 0.14 -0.08 0.00 0.00 0.02 0.00 0.00 0.04 0.01 -0.03 0.00 -0.02 0.02 0.05 0.02 0.00 0.06 0.01 -0.11 0.01 -0.01 -0.01 0.05 0.01 0.01 0.02 0.00 -0.01 0.06 -0.01 0.02 0.06 0.02 0.01 0.07 0.01 -0.24 -0.05 -0.02 -0.21 -0.01 -0.01 0.14 -0.18 -0.02 -0.02 -0.04 -0.06 -0.01 0.01 -0.01 -0.10 -0.02 -0.02 -0.12 0.07 0.00 -0.02 0.05 0.00 0.01 0.00 -0.01 -0.03 0.06 -0.06 -0.02 0.09 0.02 0.03 0.03 0.02 0.03 0.07 0.03 0.02 0.08 0.01 -0.22 -0.07 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