Gaussian 09 GINC-KIMIK2065 CBGUSER 000126078 EM64L-G09RevD.01 1-Jul-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 334.32709999999986 0 1 AuxInfo=1/0/N:20,17,19,18,13,16,10,14,12,11,21,15,9,4,5,7,8,6,2,1,3/CRV:8.3,9.3,11.3,12.3,15.1,17.1,18.1,21.3/rA:36SSS3OO1O1OO1NCCC3CC3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s3;;;;;s1s9s10;s5s9s10;s4s10;s9;s1s2s14;s2;s16;s3s16;s3s17;s13;s7s8s14;s10;s11;s13;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4203.inp" -scrdir="/scratch/" chk=000126078.chk nprocshared=4 mem=3GB #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 000126078 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 32 32 32 16 16 16 16 16 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 4 4 5 7 7 8 9 9 9 10 10 10 10 11 13 13 14 14 16 16 16 17 17 17 18 18 19 19 20 20 20 11 15 15 16 6 18 19 13 35 12 21 36 21 11 12 14 11 12 13 22 23 20 24 15 21 17 18 25 19 26 27 28 29 30 31 32 33 34 1.8305 1.7543 1.7221 1.8143 1.5009 1.8384 1.8302 1.4274 0.9725 1.2103 1.3497 0.981 1.2181 1.4717 1.3659 1.3725 1.5389 1.5478 1.5121 1.1005 1.0947 1.5245 1.0962 1.344 1.4641 1.5223 1.5219 1.097 1.5189 1.098 1.0953 1.0957 1.0935 1.0947 1.093 1.0957 1.095 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 15 6 6 18 13 21 11 11 12 11 11 11 12 12 13 1 1 1 9 9 10 5 5 9 4 4 4 10 10 20 9 9 15 1 1 2 2 2 2 17 17 18 16 16 16 19 19 26 3 3 3 16 16 28 3 3 3 17 17 30 13 13 13 32 32 33 7 7 8 1 2 3 3 3 4 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 15 16 18 19 19 35 36 12 14 14 12 13 22 13 22 22 9 10 23 10 23 23 9 10 10 10 20 24 20 24 24 15 21 21 2 14 14 17 18 25 18 25 25 19 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 32 33 34 33 34 34 8 14 14 91.3174 99.8698 106.9557 107.2169 92.3136 107.5592 112.0704 95.7542 114.2756 125.159 86.0351 120.4415 113.9618 114.4208 110.0523 109.7867 104.8914 117.1701 114.5633 87.3142 112.0985 116.5804 132.9584 135.8417 90.8186 109.5938 108.7424 107.5995 112.2297 109.6969 108.8618 115.4722 118.4299 126.0483 121.1549 112.2264 126.5303 111.7201 111.5038 109.3939 105.4797 108.4094 110.2395 104.794 111.2505 112.3808 109.7482 110.7741 107.8897 106.7032 106.8223 107.8148 112.7614 113.1069 109.2901 107.0421 107.0567 109.8617 110.9897 112.636 109.0871 110.8364 110.7077 111.1903 106.9178 108.2444 108.8056 125.819 109.6311 124.5499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 15 11 11 16 16 15 15 15 6 6 6 19 19 19 6 6 6 18 18 18 35 35 35 36 36 12 12 12 14 14 14 11 11 14 14 11 11 12 12 12 12 12 13 13 13 22 22 22 11 11 13 13 22 22 11 11 11 12 12 12 22 22 22 4 4 4 10 10 10 24 24 24 9 9 21 21 9 9 15 15 2 2 2 18 18 18 25 25 25 2 2 2 17 17 17 25 25 25 16 16 16 26 26 26 27 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 15 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 21 21 11 11 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 15 15 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 9 10 23 2 14 1 14 17 18 25 16 28 29 16 28 29 17 30 31 17 30 31 10 20 24 8 14 1 10 23 1 10 23 5 10 5 10 15 21 15 21 1 9 23 1 9 23 1 9 23 5 9 5 9 5 9 4 20 24 4 20 24 4 20 24 32 33 34 32 33 34 32 33 34 1 2 1 2 7 8 7 8 19 26 27 19 26 27 19 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 11.9785 106.6813 -111.3575 174.2755 -8.9298 -63.689 120.0041 -178.9955 -61.2376 60.9633 122.2644 1.4191 -115.946 13.4798 -107.3655 135.2694 -92.7291 148.197 29.869 15.8178 -103.2561 138.416 178.2236 -58.7626 58.9984 0.025 -179.9944 119.6365 2.214 -115.4583 -13.2345 -130.657 111.6707 -175.7571 -2.199 -50.5598 122.9984 7.6026 -174.8022 -109.2821 68.3131 -107.3215 -1.9484 111.483 136.5772 -118.0498 -4.6183 2.8793 108.2524 -138.3161 175.3285 2.0974 -62.9154 123.8535 61.2446 -111.9865 42.8661 -78.0597 160.7917 -57.4312 -178.357 60.4944 178.2673 57.3415 -63.8071 -59.8134 58.6592 179.7345 61.6017 -179.9257 -58.8504 -176.7709 -58.2983 62.777 2.5958 179.182 -174.7884 1.7977 32.7052 -147.3139 -149.9802 30.0008 172.9698 54.4363 -66.667 51.6543 -66.8793 172.0175 -66.4128 175.0537 53.9504 -160.6966 -43.7234 80.9235 -39.2406 77.7326 -157.6205 77.5909 -165.4359 -40.7889 -40.8318 75.6682 -161.6847 78.7134 -164.7866 -42.1395 -162.257 -45.7569 76.8901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 14196 NPrTT= 69861 LenC2= 11736 LenP2D= 35532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.02D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00418 0.00442 0.00607 0.00734 0.00768 0.01069 0.01114 0.01487 0.01628 0.01832 0.02076 0.02273 0.02354 0.02372 0.02560 0.02811 0.03134 0.04046 0.04168 0.04488 0.04659 0.04926 0.04955 0.05119 0.05335 0.05385 0.05575 0.05608 0.05624 0.05894 0.06090 0.06320 0.06878 0.07226 0.07372 0.07578 0.07651 0.07996 0.08455 0.08688 0.09030 0.09168 0.10605 0.10870 0.11317 0.14201 0.15922 0.15994 0.16001 0.16043 0.16402 0.17124 0.17392 0.19395 0.20029 0.20251 0.20440 0.20950 0.21953 0.23057 0.24239 0.24730 0.24964 0.25006 0.25020 0.25350 0.25937 0.26871 0.27785 0.28910 0.29288 0.29721 0.30240 0.30909 0.32179 0.32939 0.33644 0.33899 0.34063 0.34075 0.34148 0.34195 0.34232 0.34259 0.34280 0.34322 0.34380 0.34455 0.34469 0.36480 0.38137 0.41588 0.43141 0.47881 0.51202 0.52779 0.52947 0.54650 0.59520 0.92698 0.99381 RFO step: Lambda=-3.54133256D-07. 1 2 3 0.00165704 0.00000184 0.00000000 0.00000145 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.68130 3.48001 3.38966 3.64568 3.16104 3.76532 3.71375 2.78956 1.86921 2.33755 2.64113 1.87979 2.38610 2.79157 2.71894 2.69760 2.95209 2.96707 2.89588 2.08543 2.07334 2.91050 2.10043 2.62964 2.75949 2.92211 2.88820 2.08648 2.89463 2.09169 2.08711 2.08185 2.07749 2.08506 2.07850 2.08774 2.08930 2.08975 1.55003 1.78312 1.79596 1.80641 1.54936 1.91660 1.89709 1.63531 2.03414 2.33810 1.49342 2.06300 1.96614 2.06376 1.91332 1.92737 1.80655 2.09553 1.88219 1.56757 2.02577 2.05510 2.32595 2.37032 1.58681 1.83503 1.94191 1.92190 1.97290 1.87299 1.91648 1.96415 2.15393 2.16482 2.12748 1.98536 2.16938 1.87088 1.96355 1.86080 1.89839 1.91748 1.95082 1.84288 1.92386 1.94619 1.90810 1.94993 1.89262 1.86862 1.75655 1.88488 1.98426 1.99261 1.95625 1.82970 1.85956 1.82168 1.97620 2.00868 1.94987 1.93188 1.93385 1.93862 1.88335 1.89510 1.87915 2.14359 1.96167 2.17793 0.30784 2.01428 -1.84783 3.01440 -0.17257 -0.25909 2.93278 2.87077 -1.32635 0.81802 1.83513 -0.24240 -2.29489 0.02750 -2.05003 2.18067 -1.33139 2.85244 0.78708 0.46585 -1.63350 2.58432 2.93161 -1.20995 0.91915 0.04614 -3.09602 2.10284 -0.00834 -2.12218 -0.41197 -2.52315 1.64619 -3.11919 0.00830 -0.79441 2.33308 0.31360 -2.85253 -1.87837 1.23868 -1.83449 0.00765 2.09611 2.35774 -2.08330 0.00515 0.07545 1.91759 -2.27714 3.11900 -0.00786 -1.07394 2.08239 1.15575 -1.97111 0.68353 -1.43800 2.72957 -1.07689 3.08476 0.96915 2.98327 0.86173 -1.25388 -1.01070 1.07802 -3.11732 1.04943 3.13814 -1.05720 3.14025 -1.05422 1.03362 -0.03030 3.06465 3.13601 -0.05222 0.15781 -2.98436 -3.01113 0.12988 3.04123 0.98229 -1.12083 0.91384 -1.14510 3.03496 -1.22660 2.99764 0.89451 -2.59111 -0.66739 1.60693 -0.52111 1.40261 -2.60626 1.59909 -2.76037 -0.48606 -0.84904 1.17094 -2.83965 1.22043 -3.04277 -0.77018 -2.96774 -0.94775 1.32484 -0.00005 0.00001 -0.00012 0.00003 0.00011 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00015 0.00003 0.00004 -0.00006 0.00003 0.00006 0.00002 0.00000 0.00000 0.00002 0.00002 0.00007 0.00005 -0.00001 0.00003 0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00004 0.00022 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00006 0.00016 -0.00007 -0.00009 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 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0.00002 0.00004 0.00029 0.00001 -0.00006 0.00006 -0.00016 -0.00014 0.00016 -0.00010 -0.00006 0.00019 -0.00024 0.00002 -0.00012 0.00019 -0.00003 0.00006 -0.00006 -0.00005 0.00009 -0.00013 0.00010 -0.00010 0.00001 0.00002 -0.00006 0.00002 -0.00008 0.00005 -0.00001 0.00006 -0.00009 0.00009 -0.00009 -0.00002 0.00007 0.00003 -0.00014 -0.00001 0.00011 -0.00003 0.00002 0.00005 0.00011 -0.00018 0.00007 0.00026 0.00030 0.00014 0.00032 -0.00029 -0.00064 0.00004 0.00013 0.00024 0.00028 -0.00048 -0.00051 -0.00056 -0.00018 -0.00022 -0.00027 0.00013 0.00015 0.00012 0.00007 0.00009 0.00006 -0.00153 -0.00126 -0.00147 0.00001 0.00001 -0.00072 -0.00039 -0.00045 -0.00015 0.00019 0.00012 0.00009 0.00038 -0.00053 -0.00024 -0.00006 -0.00014 0.00069 0.00061 0.00032 0.00035 0.00042 0.00040 0.00044 0.00050 0.00037 0.00040 0.00047 -0.00006 -0.00036 -0.00004 -0.00035 0.00005 -0.00026 0.00004 -0.00020 0.00004 0.00011 -0.00013 0.00011 0.00001 -0.00023 0.00001 -0.00022 -0.00036 -0.00023 0.00020 0.00006 0.00020 -0.00005 -0.00019 -0.00006 0.00024 -0.00038 0.00032 -0.00030 -0.00040 -0.00039 -0.00049 -0.00048 0.00010 0.00023 0.00023 -0.00009 0.00004 0.00004 -0.00003 0.00010 0.00010 0.00021 0.00022 0.00035 0.00021 0.00022 0.00035 0.00014 0.00016 0.00029 -0.00001 0.00004 0.00013 -0.00016 -0.00011 -0.00002 -0.00019 -0.00015 -0.00005 -0.00022 0.00000 -0.00039 0.00005 0.00052 0.00005 -0.00039 0.00007 -0.00001 -0.00011 0.00000 -0.00002 -0.00029 0.00024 0.00041 -0.00011 0.00000 0.00000 0.00007 0.00003 -0.00001 0.00004 0.00003 0.00000 0.00027 -0.00004 0.00022 0.00007 0.00012 0.00003 0.00003 -0.00001 0.00001 0.00005 0.00003 0.00006 0.00000 0.00001 0.00018 0.00060 -0.00009 -0.00044 0.00009 0.00023 0.00010 -0.00022 -0.00018 -0.00078 0.00003 0.00013 -0.00003 -0.00002 0.00004 -0.00012 0.00007 -0.00063 0.00029 0.00012 0.00005 0.00007 -0.00012 0.00006 0.00007 0.00010 -0.00011 0.00010 0.00006 -0.00013 0.00000 0.00034 -0.00018 -0.00017 0.00040 -0.00025 -0.00016 -0.00032 0.00038 0.00003 0.00015 -0.00005 -0.00021 -0.00002 0.00005 0.00007 -0.00019 0.00011 -0.00003 -0.00007 0.00021 0.00007 0.00004 -0.00018 -0.00003 -0.00032 0.00031 0.00013 -0.00002 -0.00001 -0.00007 -0.00016 -0.00003 0.00007 -0.00006 0.00005 0.00012 0.00017 -0.00022 0.00005 -0.00029 -0.00031 -0.00054 0.00051 0.00020 -0.00070 -0.00036 0.00158 0.00178 0.00178 -0.00197 -0.00209 -0.00218 -0.00153 -0.00165 -0.00174 0.00137 0.00140 0.00127 0.00128 0.00131 0.00119 -0.00291 -0.00284 -0.00285 -0.00050 0.00005 -0.00098 -0.00037 -0.00054 0.00044 0.00105 0.00088 0.00040 0.00037 -0.00098 -0.00101 -0.00029 -0.00073 0.00141 0.00098 0.00029 0.00034 0.00050 0.00026 0.00032 0.00047 0.00034 0.00040 0.00055 -0.00039 -0.00035 -0.00022 -0.00019 -0.00037 -0.00034 -0.00020 -0.00016 -0.00010 -0.00031 -0.00027 -0.00022 -0.00024 -0.00020 -0.00014 -0.00004 -0.00023 -0.00005 0.00005 -0.00015 0.00004 -0.00008 -0.00028 -0.00009 -0.00004 -0.00035 0.00040 0.00009 0.00022 0.00078 -0.00026 0.00030 -0.00001 0.00020 0.00016 -0.00036 -0.00016 -0.00020 -0.00017 0.00004 -0.00001 0.00143 0.00166 0.00149 0.00136 0.00160 0.00143 0.00127 0.00150 0.00133 -0.00080 -0.00063 -0.00075 -0.00084 -0.00067 -0.00080 -0.00094 -0.00077 -0.00089 3.68108 3.48000 3.38926 3.64572 3.16156 3.76537 3.71336 2.78963 1.86920 2.33744 2.64112 1.87977 2.38582 2.79181 2.71935 2.69749 2.95209 2.96707 2.89595 2.08546 2.07333 2.91054 2.10046 2.62964 2.75976 2.92206 2.88842 2.08654 2.89475 2.09172 2.08713 2.08183 2.07750 2.08511 2.07853 2.08779 2.08930 2.08975 1.55021 1.78372 1.79587 1.80596 1.54944 1.91683 1.89720 1.63509 2.03397 2.33732 1.49345 2.06313 1.96612 2.06374 1.91336 1.92725 1.80663 2.09491 1.88248 1.56769 2.02582 2.05517 2.32583 2.37037 1.58688 1.83513 1.94179 1.92200 1.97296 1.87285 1.91648 1.96449 2.15375 2.16465 2.12788 1.98511 2.16921 1.87056 1.96393 1.86083 1.89854 1.91743 1.95061 1.84286 1.92391 1.94626 1.90792 1.95004 1.89259 1.86856 1.75676 1.88496 1.98430 1.99243 1.95622 1.82938 1.85987 1.82182 1.97618 2.00868 1.94980 1.93172 1.93382 1.93869 1.88330 1.89515 1.87927 2.14376 1.96145 2.17798 0.30754 2.01397 -1.84838 3.01491 -0.17237 -0.25979 2.93242 2.87235 -1.32457 0.81980 1.83316 -0.24449 -2.29707 0.02596 -2.05168 2.17892 -1.33002 2.85384 0.78835 0.46713 -1.63219 2.58551 2.92869 -1.21279 0.91629 0.04564 -3.09598 2.10186 -0.00871 -2.12272 -0.41153 -2.52210 1.64708 -3.11879 0.00867 -0.79538 2.33207 0.31331 -2.85326 -1.87696 1.23966 -1.83421 0.00799 2.09661 2.35800 -2.08299 0.00563 0.07579 1.91799 -2.27659 3.11862 -0.00821 -1.07416 2.08220 1.15538 -1.97145 0.68333 -1.43816 2.72947 -1.07721 3.08448 0.96893 2.98303 0.86153 -1.25402 -1.01073 1.07778 -3.11737 1.04947 3.13799 -1.05716 3.14017 -1.05450 1.03353 -0.03035 3.06431 3.13640 -0.05213 0.15804 -2.98358 -3.01139 0.13018 3.04123 0.98249 -1.12068 0.91348 -1.14525 3.03476 -1.22677 2.99768 0.89451 -2.58968 -0.66572 1.60842 -0.51975 1.40421 -2.60483 1.60035 -2.75887 -0.48473 -0.84984 1.17032 -2.84040 1.21958 -3.04344 -0.77098 -2.96868 -0.94852 1.32395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000030 0.009081 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.050252e-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 1 1 2 2 3 3 3 4 4 5 7 7 8 9 9 9 10 10 10 10 11 13 13 14 14 16 16 16 17 17 17 18 18 19 19 20 20 20 11 15 15 16 6 18 19 13 35 12 21 36 21 11 12 14 11 12 13 22 23 20 24 15 21 17 18 25 19 26 27 28 29 30 31 32 33 34 1.9481 1.8415 1.7937 1.9292 1.6728 1.9925 1.9652 1.4762 0.9891 1.237 1.3976 0.9947 1.2627 1.4772 1.4388 1.4275 1.5622 1.5701 1.5324 1.1036 1.0972 1.5402 1.1115 1.3915 1.4603 1.5463 1.5284 1.1041 1.5318 1.1069 1.1044 1.1017 1.0994 1.1034 1.0999 1.1048 1.1056 1.1058 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 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 11 15 6 6 18 13 21 11 11 12 11 11 11 12 12 13 1 1 1 9 9 10 5 5 9 4 4 4 10 10 20 9 9 15 1 1 2 2 2 2 17 17 18 16 16 16 19 19 26 3 3 3 16 16 28 3 3 3 17 17 30 13 13 13 32 32 33 7 7 8 1 2 3 3 3 4 7 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 15 16 18 19 19 35 36 12 14 14 12 13 22 13 22 22 9 10 23 10 23 23 9 10 10 10 20 24 20 24 24 15 21 21 2 14 14 17 18 25 18 25 25 19 26 27 26 27 27 16 28 29 28 29 29 17 30 31 30 31 31 32 33 34 33 34 34 8 14 14 88.8103 102.1652 102.901 103.4994 88.7715 109.8132 108.6953 93.6964 116.5479 133.9635 85.5668 118.2011 112.6517 118.2446 109.6252 110.4304 103.5079 120.0652 107.8414 89.8153 116.0681 117.7484 133.2671 135.8092 90.9178 105.1395 111.263 110.1168 113.039 107.3142 109.8062 112.5374 123.4112 124.0353 121.8959 113.7526 124.2961 107.1934 112.5033 106.616 108.7699 109.8635 111.7737 105.5894 110.2288 111.5086 109.3263 111.7225 108.4394 107.0643 100.6428 107.9959 113.6895 114.1679 112.0846 104.8343 106.545 104.3748 113.2277 115.089 111.7192 110.6886 110.8014 111.0746 107.9082 108.5811 107.6675 122.8185 112.3952 124.7863 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 15 11 11 16 16 15 15 15 6 6 6 19 19 19 6 6 6 18 18 18 35 35 35 36 36 12 12 12 14 14 14 11 11 14 14 11 11 12 12 12 12 12 13 13 13 22 22 22 11 11 13 13 22 22 11 11 11 12 12 12 22 22 22 4 4 4 10 10 10 24 24 24 9 9 21 21 9 9 15 15 2 2 2 18 18 18 25 25 25 2 2 2 17 17 17 25 25 25 16 16 16 26 26 26 27 27 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 11 11 15 15 15 15 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 13 13 13 21 21 11 11 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 20 20 20 20 20 20 15 15 15 15 21 21 21 21 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 9 10 23 2 14 1 14 17 18 25 16 28 29 16 28 29 17 30 31 17 30 31 10 20 24 8 14 1 10 23 1 10 23 5 10 5 10 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 334.32709999999986 AuxInfo=1/0/N:20,17,19,18,13,16,10,14,12,11,21,15,9,4,5,7,8,6,2,1,3/CRV:8.3,9.3,11.3,12.3,15.1,17.1,18.1,21.3/rA:36SSS3OO1O1OO1NCCC3CC3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s3;;;;;s1s9s10;s5s9s10;s4s10;s9;s1s2s14;s2;s16;s3s16;s3s17;s13;s7s8s14;s10;s11;s13;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028110 0.000000 5.442100 4.351279 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1.16763 0.02713 0.05352 0.36365 1.17430 0.81388 0.73612 0.57924 0.85802 0.86073 0.93347 -0.06779 0.06356 0.20442 1.17434 0.81397 0.72487 0.77064 0.88093 0.81040 0.91394 0.07577 0.09069 0.32271 1.17447 0.81385 0.79237 0.25817 0.85419 0.91639 0.74596 0.13677 0.07997 0.15016 1.17436 0.81412 0.74542 0.53841 0.93487 0.91901 0.72586 0.17198 0.07271 -0.01477 1.17419 0.81395 0.76083 0.21706 0.85663 0.91921 0.87304 -0.08325 -0.07787 -0.00938 1.17424 0.81386 0.72530 0.86221 0.91428 0.88062 0.86631 0.15660 0.22512 0.25931 1.17430 0.81407 0.71407 0.71559 0.87458 0.90591 0.86013 0.09656 0.22638 0.09765 1.17423 0.81422 0.72262 0.61110 0.84253 0.92617 0.91979 0.02487 0.15605 0.19323 1.17425 0.81402 0.71802 0.75055 0.89233 0.93644 0.87109 0.13557 0.29993 0.07612 1.17422 0.81408 0.71962 0.74240 0.93839 0.92837 0.84014 0.25826 0.21219 0.07081 1.17421 0.81427 0.72770 0.67794 0.92914 0.87564 0.92900 0.21774 0.12780 0.24334 1.17445 0.81384 0.80194 0.17925 0.78906 0.91751 0.80761 0.16563 0.16885 0.09259 0.50858 0.19863 0.51169 0.15805 0.52169 0.24960 0.51468 0.19036 0.51122 0.23162 0.51418 0.22653 0.50189 0.17987 0.51155 0.20669 0.51233 0.23316 0.50709 0.19478 0.51214 0.25192 0.51475 0.27138 0.51310 0.26655 0.49656 0.14814 0.47685 0.13274 3.5270 6.4147 -2.0785 7.6098 -142.0955 -140.8976 -153.0589 6.6200 21.5792 -7.4643 3.2552 4.4531 -7.7082 6.6200 21.5792 -7.4643 328.9897 -71.8619 19.5412 46.1632 110.3044 -101.4760 96.0553 -24.1373 52.5019 12.1805 -8668.0636 -1987.2102 -1133.0366 228.2811 939.1834 10.7818 -152.4417 169.2075 -15.3995 -1716.7987 -1823.2895 -488.0864 38.7027 51.1032 28.0575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 334.32709999999986 AuxInfo=1/0/N:20,17,19,18,13,16,10,14,12,11,21,15,9,4,5,7,8,6,2,1,3/CRV:8.3,9.3,11.3,12.3,15.1,17.1,18.1,21.3/rA:36SSS3OO1O1OO1NCCC3CC3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s3;;;;;s1s9s10;s5s9s10;s4s10;s9;s1s2s14;s2;s16;s3s16;s3s17;s13;s7s8s14;s10;s11;s13;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.177961 0.000000 5.326139 4.552193 0.000000 4.698660 7.115596 9.478695 0.000000 4.648852 5.889378 9.704771 3.778349 0.000000 6.466863 5.012190 1.672752 10.425502 10.520952 0.000000 5.046572 4.618262 8.677345 5.281009 3.426715 8.967392 0.000000 4.777941 2.914557 7.204399 6.859128 4.885244 7.313173 2.336793 0.000000 2.705831 4.065637 7.485127 3.315912 2.457636 8.258552 2.787488 3.706407 0.000000 3.047053 5.573114 8.331762 2.389360 2.603943 9.414342 4.743766 5.753162 2.146567 0.000000 1.948057 4.421865 6.989866 2.817651 3.363437 7.981998 4.209604 4.880995 1.477236 1.562177 0.000000 3.536876 5.179574 8.673971 3.025855 1.236978 9.553175 3.399357 4.647522 1.438803 1.570104 2.127542 0.000000 4.305119 6.991103 9.408519 1.476171 3.403369 10.516534 5.692915 7.034848 3.341914 1.532435 2.655437 2.662870 0.000000 2.718827 2.822544 6.695100 4.681527 3.363443 7.291294 2.375045 2.414655 1.427511 3.431461 2.470835 2.638102 4.736229 0.000000 1.841541 1.793730 5.422594 5.337904 4.379132 6.155124 3.692732 2.965162 2.344554 3.821408 2.652777 3.505730 5.212119 1.391543 0.000000 3.220345 1.929208 2.844872 7.736357 7.160094 3.736244 6.336662 4.817909 5.170759 6.188137 4.974776 6.260329 7.506385 4.245758 2.897891 0.000000 4.690111 2.806520 2.783862 9.255515 8.393194 3.353627 7.421319 5.571765 6.559472 7.611366 6.471097 7.596751 8.975765 5.510905 4.229615 1.546312 0.000000 3.598433 2.883536 1.992520 7.689871 7.790031 2.873419 6.724965 5.424629 5.527148 6.548342 5.145948 6.765856 7.678794 4.725237 3.497791 1.528367 2.499575 0.000000 5.375499 4.168514 1.965233 9.962993 9.516594 2.862693 8.730607 7.004027 7.591340 8.396733 7.246311 8.620957 9.654524 6.693689 5.342566 2.451631 1.531774 2.768460 0.000000 4.636360 7.663898 9.399368 2.490024 4.829261 10.657767 7.063764 8.180924 4.502815 2.562782 3.412343 4.015040 1.540171 5.790273 5.960349 7.809528 9.267675 7.872776 9.719282 0.000000 4.134105 3.231773 7.425556 5.622133 3.798086 7.737440 1.397625 1.262671 2.542797 4.633538 3.831811 3.488653 5.840279 1.460258 2.518610 5.002131 6.035029 5.504662 7.370204 7.045326 0.000000 3.039003 5.646405 8.305553 3.363759 3.016117 9.502803 5.434563 6.153037 2.858691 1.103560 2.232964 2.201586 2.178726 3.904837 4.030566 6.103011 7.436286 6.637032 8.166747 2.742627 5.151988 0.000000 2.511650 4.926026 6.963078 2.526420 4.156898 7.907613 4.606881 5.386455 2.193275 2.289143 1.097164 2.954103 2.822823 3.088379 3.252202 5.316761 6.857355 5.166977 7.511084 3.386039 4.337803 3.082826 0.000000 5.151435 7.675787 10.374788 2.131466 3.194076 11.475895 5.963053 7.465514 3.903358 2.144210 3.530769 2.858368 1.111501 5.302365 5.913158 8.326149 9.750611 8.620041 10.499587 2.183501 6.262816 2.562619 3.840432 0.000000 2.692802 2.481759 3.339719 7.378230 6.842683 4.547860 6.574222 5.292865 5.000375 5.656031 4.606888 5.916693 6.965140 4.308869 2.921831 1.104116 2.184118 2.192464 2.768512 7.142108 5.290658 5.413650 5.046793 7.763515 0.000000 5.345310 2.932017 3.017239 9.713913 8.787020 2.993142 7.380840 5.367535 6.906536 8.202083 6.978280 8.035985 9.568458 5.721681 4.571737 2.190861 1.106874 2.791379 2.166502 9.968184 6.007648 8.137857 7.305763 10.344749 3.098554 0.000000 4.953235 3.027083 3.804325 9.553040 8.303418 4.389771 7.551218 5.645013 6.731491 7.708192 6.736083 7.619199 9.139583 5.682551 4.453036 2.205269 1.104450 3.474949 2.195091 9.471806 6.158317 7.415384 7.274697 9.821563 2.492114 1.793970 0.000000 4.200764 2.951364 2.448388 7.908752 7.990379 2.646774 6.450854 5.083674 5.668222 6.968696 5.484704 7.011493 8.076675 4.738467 3.704744 2.214175 2.959816 1.101665 3.410790 8.406507 5.275958 7.198664 5.418076 9.012998 3.107478 2.829021 3.969723 0.000000 3.099784 3.419504 2.555823 6.931371 7.482392 3.651176 6.714820 5.774269 5.164967 5.944135 4.534438 6.367574 6.939308 4.628934 3.466488 2.218176 3.436018 1.099358 3.542757 7.008816 5.612334 6.072041 4.416482 7.936268 2.437491 3.863512 4.313246 1.825640 0.000000 5.211694 4.591712 2.512872 9.827822 9.459231 3.767050 9.073523 7.498122 7.638057 8.165786 7.142760 8.544590 9.383853 6.896355 5.508976 2.783328 2.212885 3.217757 1.103367 9.314168 7.734146 7.817419 7.450187 10.212233 2.647560 3.109798 2.551597 4.085426 3.721508 0.000000 6.463561 5.002429 2.478949 11.042779 10.519407 2.871337 9.587761 7.728175 8.613991 9.480419 8.323154 9.657175 10.749930 7.648605 6.327312 3.445249 2.232688 3.677875 1.099897 10.817179 8.213893 9.244420 8.578972 11.589234 3.840405 2.486029 2.709350 4.131655 4.509965 1.823565 0.000000 4.150801 7.247804 8.547334 2.744117 5.332544 9.817060 7.113589 8.035443 4.469251 2.829657 3.155774 4.332655 2.189737 5.625901 5.614581 7.198545 8.672444 7.103529 9.013623 1.104782 6.955201 3.060339 2.901731 3.105823 6.558960 9.369014 8.978017 7.650236 6.171379 8.619345 10.104201 0.000000 5.692013 8.700608 10.321962 2.776176 5.542151 11.566255 7.799780 9.089466 5.387292 3.519320 4.370238 4.843697 2.191790 6.724060 6.977849 8.847780 10.320793 8.824476 10.736269 1.105607 7.914449 3.775531 4.191325 2.535271 8.200845 11.005544 10.555227 9.322611 7.917476 10.327944 11.831661 1.787201 0.000000 4.765040 7.820223 9.538022 3.451372 5.032613 10.889254 7.562328 8.517629 4.933943 2.839488 3.863549 4.309376 2.195426 6.146857 6.193265 7.878081 9.257357 8.096297 9.671203 1.105846 7.440536 2.570305 4.075190 2.531919 7.092684 10.042964 9.357143 8.738478 7.276547 9.164697 10.759935 1.795001 1.785324 0.000000 5.659651 8.093931 10.355988 0.989141 4.441805 11.298839 6.013097 7.733755 4.262428 3.261643 3.801148 3.864663 2.036498 5.625265 6.320592 8.700233 10.225621 8.598725 10.901509 2.756778 6.485075 4.150573 3.436422 2.364236 8.336610 10.680233 10.535587 8.800035 7.803947 10.751364 11.982007 3.136308 2.637072 3.754841 0.000000 5.940529 5.099699 9.231118 6.191922 4.161878 9.374122 0.994743 2.404201 3.773674 5.708814 5.199296 4.309309 6.636306 3.227706 4.452565 6.915181 7.867137 7.328763 9.238180 8.033731 1.958095 6.369650 5.580504 6.842215 7.247038 7.711820 7.964396 6.957383 7.424185 9.658340 10.027705 8.102559 8.747549 8.526540 6.872540 0.000000 0.3931929 0.1209787 0.1007297 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= 246 246 247 247 247 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 69861 LenC2= 11461 LenP2D= 34343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.37D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2089.17138842633 -2088.09405352114 1.077334905190 -2089.30722640920 -1.213172888063 -2089.67057370475 -0.363347295548 -2089.76194524417 -0.091371539415 -2089.79754247609 -0.035597231923 -2089.80175937279 -0.004216896702 -2089.80262323522 -0.000863862426 -2089.80279577717 -0.000172541948 -2089.80281169295 -0.000015915790 -2089.80281641580 -0.000004722840 -2089.80293384107 -0.000117425276 -2089.80293435397 -0.000000512900 -2089.80293404346 0.000000310512 -2089.80293540697 -0.000001363509 -2089.80293544094 -0.000000033967 -2089.80293544157 -0.000000000636 -2089.80293544159 -0.000000000022 -2089.80293544161 -0.000000000021 -2089.80293544 19 2.085239335016e+03 -9.397679107597e+03 2.990623447215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. 1.38764355e+00 2.52375107e+00 -8.17753561e-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 16 16 16 8 8 8 8 8 7 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 -0.008327834 0.052360168 -0.020400147 -0.012661604 -0.030774371 -0.035108096 0.057260953 0.117829931 -0.012398985 -0.020407546 -0.011520319 0.022137811 0.023672617 -0.041246576 -0.003654091 -0.081339799 -0.105368208 0.072186072 0.013228080 -0.003557294 0.031993111 -0.028178028 -0.038372112 -0.028950199 -0.028960234 0.006459345 0.022615526 0.029789523 0.001174549 0.001448216 0.016611053 0.007760536 0.014276922 0.023886667 0.024491415 -0.015108120 0.008128966 0.016703298 -0.015044814 -0.015056379 -0.037770628 0.016670332 -0.001732269 -0.006744022 -0.000154855 -0.008925747 0.014978652 0.013399557 -0.005753452 -0.002498580 -0.011765839 0.028985173 -0.007198123 -0.007501106 -0.012806713 0.006463115 -0.035029510 -0.000918435 0.004173433 -0.005246994 0.007112363 0.032469854 0.000953487 -0.001865605 0.000857139 -0.001023623 -0.001382883 0.006082710 -0.001117812 0.004756267 -0.007670020 -0.010608261 0.003645591 0.004961491 -0.001260121 0.000317822 -0.006045800 0.000968327 0.000406128 0.000046258 -0.006357618 -0.003456207 -0.005452040 0.000743080 0.004415588 0.001696862 0.001041230 0.000832519 0.005696379 -0.001858788 -0.004895496 -0.001018517 0.005830433 -0.005689802 0.002655088 0.001766097 0.007205547 0.003106226 0.001138323 0.002371938 0.002677145 -0.006824493 0.010184152 0.003965146 0.011189662 -0.000452913 -0.011372130 0.001055287 0.117829931 0.024620823 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2089.87839998281 -2089.87841548838 -0.000015505570 -2089.87840583694 0.000009651441 -2089.87841629826 -0.000010461325 -2089.87841663288 -0.000000334620 -2089.87841669888 -0.000000065996 -2089.87841670391 -0.000000005034 -2089.87841670426 -0.000000000346 -2089.87841670433 -0.000000000074 -2089.87841670443 -0.000000000098 -2089.87841670 10 2.082640777630e+03 -9.212229015415e+03 2.899856835245e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.187961 -88.130262 -88.129578 -18.808046 -18.779790 -18.769352 -18.763733 -18.727461 -14.060757 -10.041267 -10.023191 -9.997800 -9.995212 -9.983202 -9.974020 -9.971958 -9.948228 -9.946079 -9.942525 -9.935908 -9.913126 -7.784533 -7.730298 -7.730235 -5.804937 -5.803194 -5.797672 -5.753450 -5.753198 -5.748740 -5.748272 -5.740035 -5.739863 -1.014331 -0.980890 -0.948827 -0.933340 -0.925144 -0.879373 -0.806164 -0.784643 -0.751555 -0.717340 -0.714381 -0.682895 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41.527092 41.543302 191.598170 191.655613 191.737541 121.096668 121.096042 121.096087 29.115964 29.118725 29.116806 29.117332 29.121600 22.044087 15.956738 15.956408 15.957753 15.955338 15.960934 15.954906 15.958347 15.954836 15.955845 15.955385 15.957144 15.956163 18.399080 18.394137 18.393271 17.462733 17.467056 17.473678 17.453865 17.454283 17.459940 17.462527 17.473719 17.473044 2.490308 2.459611 2.513119 2.828667 2.040274 2.519499 1.731170 1.614347 1.837055 1.969942 1.770358 1.599351 1.901973 1.883288 1.800606 1.948548 1.721180 1.963278 1.443528 1.540358 1.850657 1.335608 1.218597 1.319383 1.341846 1.619214 1.564105 1.350090 2.335948 1.480716 1.451428 1.541758 1.448442 1.608748 1.644219 1.497623 1.522860 1.689375 1.661268 1.544222 1.538786 1.677344 1.485632 2.127303 1.752725 1.685394 2.039354 1.927434 1.935306 2.386654 1.972158 2.149816 2.224450 2.218170 2.415583 2.108317 2.019436 2.283516 1.994809 2.203344 2.231312 2.149886 2.249541 2.352777 2.457271 2.240000 2.347711 1.573729 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.18796 -88.13026 -88.12958 -18.80805 -18.77979 -18.76935 -18.76373 -18.72746 -14.06076 -10.04127 -10.02319 -9.99780 -9.99521 -9.98320 -9.97402 -9.97196 -9.94823 -9.94608 -9.94252 -9.93591 -9.91313 -7.78453 -7.73030 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0.08843 0.14590 0.16910 0.50824 0.21942 0.50933 0.16668 0.51375 0.26052 0.51130 0.20913 0.50531 0.22886 0.50861 0.23427 0.50053 0.17418 0.50766 0.22455 0.50825 0.24466 0.50559 0.19728 0.50829 0.25780 0.50938 0.27140 0.50803 0.27425 0.48753 0.15790 0.47297 0.14122 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 S S S O O O O O N 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 0.223632 0.375009 0.650463 -0.463207 -0.161546 -0.616937 -0.404200 -0.250379 -0.155355 -0.147548 -0.459942 0.109617 -0.074118 0.492053 -0.663608 -0.412366 -0.377143 -0.613014 -0.653479 -0.696778 0.125728 0.272347 0.323994 0.225724 0.279576 0.265831 0.257118 0.325281 0.267793 0.247082 0.297136 0.233915 0.219219 0.217720 0.354571 0.385810 0.00000 1.64784039e+00 2.53154707e+00 -9.13824058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1884 6.4346 -2.3227 8.0213 -155.8269 -138.8386 -149.1000 10.8346 28.8732 -8.3047 -7.9051 9.0832 -1.1781 10.8346 28.8732 -8.3047 446.2409 -76.9837 -9.5385 82.1071 73.8265 -108.3564 78.2933 -15.1149 15.0335 16.1317 -10581.8926 -2545.0690 -729.6487 968.3854 1278.1578 253.8517 -191.8670 203.9561 -109.6196 -2030.4105 -1923.6319 -582.6161 -187.0262 103.9575 203.8928 0 -2089.8784167 5.897E-9 5.643E-5 -5.8772127,6.753138,-0.8759253,8.0552886,21.4665208,-6.1743482 C01 [X(C12H15N1O5S3)] 1.6478404 2.5315471 -0.9138241 @ 0.000126825 -0.000041662 0.000008661 0.000175726 0.000022732 0.000011983 0.000073789 0.000067317 -0.000071859 -0.000010328 0.000047502 -0.000004790 -0.000009966 0.000014311 0.000021014 -0.000076941 -0.000074429 0.000041215 -0.000013836 0.000017146 -0.000031492 0.000129822 0.000093199 -0.000001581 -0.000052259 -0.000113546 0.000074107 -0.000011381 0.000044395 -0.000029893 -0.000084810 0.000055424 0.000024310 0.000027761 -0.000050942 -0.000073208 -0.000002524 -0.000014424 0.000024231 0.000160040 0.000089825 0.000005795 -0.000262954 -0.000005547 -0.000063281 -0.000060286 -0.000041411 -0.000002630 0.000059012 -0.000026563 -0.000008684 -0.000027693 0.000052030 0.000039270 -0.000028411 0.000034989 0.000051385 0.000017679 0.000023854 -0.000026244 -0.000171786 -0.000161599 0.000053404 0.000010837 0.000004431 0.000000500 0.000020518 0.000002556 0.000002781 0.000009249 -0.000000762 -0.000021597 0.000003032 0.000018337 -0.000008457 -0.000010362 -0.000007350 0.000006455 -0.000004127 -0.000017055 -0.000005350 0.000011236 -0.000011807 -0.000001264 0.000009935 -0.000005535 -0.000010634 0.000001275 -0.000002658 -0.000030266 -0.000010927 0.000001850 -0.000004610 -0.000017371 0.000001889 0.000012880 0.000003143 -0.000000057 0.000006773 -0.000002624 -0.000003569 -0.000005094 0.000006803 -0.000023069 0.000001626 0.000011904 0.000010198 0.000014545 334.32709999999986 AuxInfo=1/0/N:20,17,19,18,13,16,10,14,12,11,21,15,9,4,5,7,8,6,2,1,3/CRV:8.3,9.3,11.3,12.3,15.1,17.1,18.1,21.3/rA:36SSS3OO1O1OO1NCCC3CC3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s3;;;;;s1s9s10;s5s9s10;s4s10;s9;s1s2s14;s2;s16;s3s16;s3s17;s13;s7s8s14;s10;s11;s13;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000126078 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H15NO5S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 334.32709999999986 0 1 AuxInfo=1/0/N:20,17,19,18,13,16,10,14,12,11,21,15,9,4,5,7,8,6,2,1,3/CRV:8.3,9.3,11.3,12.3,15.1,17.1,18.1,21.3/rA:36SSS3OO1O1OO1NCCC3CC3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s3;;;;;s1s9s10;s5s9s10;s4s10;s9;s1s2s14;s2;s16;s3s16;s3s17;s13;s7s8s14;s10;s11;s13;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5004.inp" -scrdir="/scratch/" chk=000126078-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 000126078 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 32 32 32 16 16 16 16 16 14 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 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000261 0.000082 0.080133 0.028566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.521998e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.8530507906 264 600 264 91 91 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 334.32709999999986 AuxInfo=1/0/N:20,17,19,18,13,16,10,14,12,11,21,15,9,4,5,7,8,6,2,1,3/CRV:8.3,9.3,11.3,12.3,15.1,17.1,18.1,21.3/rA:36SSS3OO1O1OO1NCCC3CC3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s3;;;;;s1s9s10;s5s9s10;s4s10;s9;s1s2s14;s2;s16;s3s16;s3s17;s13;s7s8s14;s10;s11;s13;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.177961 0.000000 5.326140 4.552194 0.000000 4.698659 7.115595 9.478695 0.000000 4.648851 5.889378 9.704771 3.778348 0.000000 6.466863 5.012190 1.672752 10.425502 10.520951 0.000000 5.046572 4.618262 8.677345 5.281009 3.426716 8.967392 0.000000 4.777941 2.914558 7.204399 6.859128 4.885244 7.313172 2.336794 0.000000 2.705831 4.065636 7.485127 3.315911 2.457635 8.258552 2.787488 3.706407 0.000000 3.047053 5.573114 8.331762 2.389360 2.603942 9.414341 4.743765 5.753161 2.146566 0.000000 1.948057 4.421864 6.989866 2.817651 3.363437 7.981998 4.209603 4.880994 1.477236 1.562177 0.000000 3.536876 5.179573 8.673971 3.025855 1.236977 9.553174 3.399357 4.647522 1.438803 1.570103 2.127542 0.000000 4.305118 6.991102 9.408519 1.476171 3.403369 10.516534 5.692915 7.034847 3.341914 1.532435 2.655438 2.662870 0.000000 2.718827 2.822544 6.695100 4.681526 3.363443 7.291293 2.375046 2.414655 1.427511 3.431460 2.470835 2.638102 4.736229 0.000000 1.841541 1.793729 5.422594 5.337903 4.379132 6.155123 3.692733 2.965163 2.344553 3.821408 2.652776 3.505731 5.212119 1.391543 0.000000 3.220345 1.929208 2.844873 7.736357 7.160093 3.736244 6.336662 4.817908 5.170759 6.188137 4.974776 6.260329 7.506385 4.245757 2.897891 0.000000 4.690111 2.806520 2.783862 9.255515 8.393194 3.353627 7.421319 5.571765 6.559472 7.611366 6.471097 7.596751 8.975765 5.510905 4.229615 1.546312 0.000000 3.598433 2.883536 1.992520 7.689871 7.790031 2.873418 6.724965 5.424629 5.527148 6.548342 5.145948 6.765857 7.678795 4.725237 3.497791 1.528368 2.499576 0.000000 5.375499 4.168514 1.965233 9.962992 9.516594 2.862693 8.730608 7.004027 7.591340 8.396732 7.246310 8.620957 9.654524 6.693689 5.342565 2.451631 1.531774 2.768460 0.000000 4.636360 7.663897 9.399368 2.490023 4.829260 10.657766 7.063764 8.180924 4.502814 2.562782 3.412343 4.015040 1.540171 5.790272 5.960348 7.809528 9.267674 7.872776 9.719281 0.000000 4.134105 3.231772 7.425556 5.622133 3.798086 7.737440 1.397626 1.262671 2.542797 4.633537 3.831810 3.488653 5.840279 1.460258 2.518610 5.002130 6.035029 5.504662 7.370204 7.045326 0.000000 3.039002 5.646404 8.305553 3.363758 3.016116 9.502803 5.434562 6.153036 2.858691 1.103560 2.232964 2.201586 2.178725 3.904836 4.030566 6.103011 7.436286 6.637032 8.166747 2.742626 5.151988 0.000000 2.511650 4.926025 6.963078 2.526421 4.156897 7.907613 4.606882 5.386455 2.193275 2.289143 1.097164 2.954103 2.822823 3.088379 3.252202 5.316760 6.857355 5.166977 7.511084 3.386039 4.337803 3.082826 0.000000 5.151435 7.675787 10.374789 2.131466 3.194076 11.475895 5.963054 7.465514 3.903359 2.144210 3.530769 2.858368 1.111500 5.302365 5.913158 8.326148 9.750610 8.620041 10.499586 2.183501 6.262816 2.562618 3.840432 0.000000 2.692802 2.481758 3.339719 7.378229 6.842683 4.547860 6.574223 5.292865 5.000375 5.656030 4.606888 5.916693 6.965140 4.308869 2.921830 1.104116 2.184118 2.192465 2.768512 7.142107 5.290658 5.413650 5.046793 7.763515 0.000000 5.345310 2.932017 3.017239 9.713912 8.787020 2.993142 7.380840 5.367534 6.906536 8.202082 6.978279 8.035985 9.568458 5.721681 4.571737 2.190861 1.106874 2.791378 2.166503 9.968183 6.007647 8.137857 7.305763 10.344748 3.098554 0.000000 4.953234 3.027083 3.804325 9.553040 8.303418 4.389771 7.551218 5.645013 6.731490 7.708191 6.736083 7.619198 9.139582 5.682551 4.453036 2.205268 1.104449 3.474948 2.195091 9.471805 6.158316 7.415384 7.274697 9.821562 2.492114 1.793970 0.000000 4.200765 2.951364 2.448388 7.908752 7.990378 2.646774 6.450854 5.083675 5.668222 6.968696 5.484704 7.011493 8.076675 4.738467 3.704744 2.214175 2.959817 1.101665 3.410790 8.406506 5.275958 7.198664 5.418076 9.012998 3.107478 2.829021 3.969723 0.000000 3.099785 3.419504 2.555823 6.931371 7.482392 3.651176 6.714821 5.774269 5.164967 5.944134 4.534438 6.367574 6.939308 4.628934 3.466488 2.218176 3.436019 1.099359 3.542757 7.008815 5.612334 6.072041 4.416482 7.936268 2.437491 3.863512 4.313246 1.825640 0.000000 5.211695 4.591712 2.512872 9.827822 9.459231 3.767050 9.073523 7.498122 7.638057 8.165786 7.142760 8.544591 9.383853 6.896355 5.508976 2.783329 2.212885 3.217757 1.103366 9.314168 7.734146 7.817420 7.450187 10.212233 2.647560 3.109798 2.551597 4.085426 3.721508 0.000000 6.463561 5.002428 2.478948 11.042778 10.519407 2.871337 9.587761 7.728175 8.613990 9.480419 8.323153 9.657175 10.749930 7.648605 6.327311 3.445249 2.232688 3.677875 1.099897 10.817178 8.213893 9.244420 8.578972 11.589233 3.840405 2.486030 2.709350 4.131655 4.509965 1.823564 0.000000 4.150801 7.247804 8.547334 2.744117 5.332543 9.817059 7.113589 8.035443 4.469250 2.829657 3.155774 4.332655 2.189737 5.625900 5.614581 7.198545 8.672444 7.103530 9.013623 1.104782 6.955201 3.060339 2.901730 3.105823 6.558960 9.369014 8.978017 7.650236 6.171379 8.619346 10.104201 0.000000 5.692013 8.700608 10.321963 2.776177 5.542151 11.566255 7.799780 9.089466 5.387293 3.519320 4.370239 4.843697 2.191790 6.724061 6.977849 8.847780 10.320793 8.824476 10.736269 1.105608 7.914449 3.775532 4.191326 2.535271 8.200845 11.005544 10.555227 9.322612 7.917477 10.327944 11.831661 1.787201 0.000000 4.765040 7.820222 9.538022 3.451372 5.032613 10.889254 7.562328 8.517629 4.933943 2.839489 3.863549 4.309377 2.195427 6.146857 6.193265 7.878081 9.257357 8.096298 9.671203 1.105846 7.440536 2.570306 4.075190 2.531919 7.092684 10.042964 9.357142 8.738478 7.276547 9.164697 10.759935 1.795001 1.785324 0.000000 5.659650 8.093930 10.355988 0.989141 4.441804 11.298838 6.013096 7.733755 4.262428 3.261643 3.801148 3.864663 2.036498 5.625264 6.320592 8.700233 10.225621 8.598725 10.901508 2.756778 6.485075 4.150572 3.436422 2.364237 8.336610 10.680233 10.535587 8.800035 7.803947 10.751364 11.982007 3.136308 2.637073 3.754842 0.000000 5.940530 5.099700 9.231119 6.191922 4.161878 9.374121 0.994744 2.404202 3.773675 5.708814 5.199296 4.309309 6.636306 3.227707 4.452566 6.915182 7.867138 7.328763 9.238180 8.033731 1.958095 6.369650 5.580505 6.842216 7.247038 7.711820 7.964396 6.957383 7.424186 9.658340 10.027705 8.102559 8.747550 8.526541 6.872540 0.000000 C12H15NO5S3 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 0 334.32709999999986 AuxInfo=1/0/N:20,17,19,18,13,16,10,14,12,11,21,15,9,4,5,7,8,6,2,1,3/CRV:8.3,9.3,11.3,12.3,15.1,17.1,18.1,21.3/rA:36SSS3OO1O1OO1NCCC3CC3C3CCCCCC3HHHHHHHHHHHHHHH/rB:;;;;s3;;;;;s1s9s10;s5s9s10;s4s10;s9;s1s2s14;s2;s16;s3s16;s3s17;s13;s7s8s14;s10;s11;s13;s16;s17;s17;s18;s18;s19;s19;s20;s20;s20;s4;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3931929 0.1209787 0.1007297 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= 14196 NPrTT= 69861 LenC2= 11461 LenP2D= 34343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 1.37D-03 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 243 244 244 244 244 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -2089.18834479864 -2088.99429959948 0.194045199169 -2086.78241462913 2.211884970346 -2088.63863620414 -1.856221575008 -2089.55798887034 -0.919352666202 -2089.52347738746 0.034511482885 -2089.76238370029 -0.238906312833 -2089.86698977097 -0.104606070679 -2089.87325953415 -0.006269763187 -2089.87730047284 -0.004040938684 -2089.87766041957 -0.000359946733 -2089.87789166551 -0.000231245944 -2089.87812162192 -0.000229956404 -2089.87832458151 -0.000202959591 -2089.87847405748 -0.000149475970 -2089.87849046518 -0.000016407702 -2089.87845160273 0.000038862456 -2089.87845266919 -0.000001066464 -2089.87845035475 0.000002314438 -2089.87845313033 -0.000002775580 -2089.87845322065 -0.000000090322 -2089.87845322279 -0.000000002136 -2089.87845322306 -0.000000000268 -2089.87845322307 -0.000000000013 -2089.87845322312 -0.000000000047 -2089.87845322 25 2.082640568583e+03 -9.212228496514e+03 2.899856423917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652556 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= 690000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 7.74D+02 1.18D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 3.48D+02 3.46D+00. 108 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 2.16D+00 2.05D-01. 108 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.11D-03 6.33D-03. 92 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 7.07D-07 6.12D-05. 18 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 6.90D-11 1.11D-06. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 1.05D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 545 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 328.892 -15.444 212.900 -2.364 7.645 148.440 599.576 -50.693 434.153 10.893 30.485 305.964 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3912.900S Sat Jul 1 16:25:24 2017 -88.18797 -88.13027 -88.12959 -18.80805 -18.77978 -18.76934 -18.76373 -18.72747 -14.06075 -10.04126 -10.02318 -9.99781 -9.99524 -9.98320 -9.97402 -9.97197 -9.94823 -9.94608 -9.94254 -9.93591 -9.91312 -7.78454 -7.73031 -7.73025 -5.80495 -5.80320 -5.79768 -5.75346 -5.75321 -5.74875 -5.74828 -5.74004 -5.73988 -1.01433 -0.98088 -0.94882 -0.93334 -0.92514 -0.87938 -0.80617 -0.78465 -0.75156 -0.71735 -0.71438 -0.68290 -0.66463 -0.64911 -0.60555 -0.59705 -0.58274 -0.55769 -0.54805 -0.53336 -0.50180 -0.48523 -0.47042 -0.45995 -0.45080 -0.44108 -0.43789 -0.42658 -0.40993 -0.40596 -0.40361 -0.39166 -0.38909 -0.38439 -0.37330 -0.36838 -0.36211 -0.35891 -0.35777 -0.35577 -0.34318 -0.34224 -0.33991 -0.33539 -0.32986 -0.32718 -0.31269 -0.30332 -0.29783 -0.27092 -0.26432 -0.24362 -0.24316 -0.23323 -0.23044 -0.20270 -0.19554 -0.18243 -0.09881 -0.06887 -0.05324 -0.05169 -0.04083 -0.02468 -0.02172 0.00359 0.01048 0.02193 0.03954 0.04649 0.06258 0.07312 0.08231 0.08981 0.09336 0.09426 0.10293 0.10617 0.11076 0.12187 0.13138 0.13918 0.14285 0.14654 0.15198 0.15849 0.16348 0.17036 0.17270 0.17549 0.18739 0.19266 0.20604 0.21321 0.21866 0.22533 0.23511 0.24207 0.25155 0.25363 0.26233 0.26545 0.27102 0.27548 0.28316 0.29392 0.29955 0.30666 0.30862 0.31808 0.32388 0.35168 0.35331 0.35812 0.36282 0.36664 0.37633 0.38501 0.39019 0.39855 0.40055 0.41787 0.42666 0.43029 0.43442 0.44327 0.44896 0.46080 0.47852 0.47978 0.48533 0.50893 0.51109 0.52182 0.53507 0.54764 0.55655 0.56840 0.59638 0.60189 0.61222 0.62676 0.62998 0.64518 0.65326 0.67716 0.68376 0.69090 0.70025 0.71989 0.73509 0.75059 0.75410 0.76718 0.77106 0.79089 0.80091 0.80844 0.81304 0.83195 0.84655 0.86098 0.86740 0.87421 0.88808 0.89253 0.91085 0.92910 0.95154 0.96360 0.96878 0.97559 0.98910 1.00364 1.01928 1.03610 1.04163 1.06080 1.08011 1.08678 1.08823 1.10821 1.12979 1.13803 1.14647 1.16784 1.17395 1.21475 1.28860 1.30059 1.30138 1.39571 1.41797 1.51055 1.59822 1.62525 1.69135 1.72349 5.07519 5.10230 5.10620 5.11295 5.11933 5.13134 5.15147 5.27358 5.28934 7.36319 7.40679 7.47518 22.28434 22.40330 22.44708 22.49040 22.53530 22.54823 22.55272 22.60518 22.61102 22.62090 22.63484 22.68773 31.50575 41.42546 41.46403 41.46810 41.52711 41.54330 191.59816 191.65560 191.73753 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 S S S O O O O O N 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 0.223862 0.375147 0.650339 -0.463227 -0.161645 -0.616922 -0.404235 -0.250366 -0.155414 -0.147659 -0.460111 0.109719 -0.073942 0.492246 -0.663901 -0.412484 -0.377042 -0.612950 -0.653412 -0.696913 0.125701 0.272377 0.324028 0.225716 0.279576 0.265821 0.257087 0.325299 0.267788 0.247076 0.297129 0.233945 0.219243 0.217735 0.354575 0.385815 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 S S S O O O O O N C C C C C C C C C C C C 0.223862 0.375147 0.650339 -0.108652 -0.161645 -0.616922 -0.018420 -0.250366 -0.155414 0.124718 -0.136084 0.109719 0.151774 0.492246 -0.663901 -0.132909 0.145866 -0.019863 -0.109206 -0.025990 0.125701 0.00000 -1.36083851e+00 -2.62794881e+00 -1.09569545e+00 3.28892255e+02 -1.54439227e+01 2.12900423e+02 -2.36437505e+00 7.64520473e+00 1.48439818e+02 -4.9882 -0.8772 -0.0005 0.0006 0.0022 4.4061 18.0014 24.3797 39.2304 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7716 23.9890 39.1525 48.6622 57.8809 59.8524 68.8523 94.8628 99.7688 120.7541 129.6090 148.6067 161.2354 184.0155 225.0742 232.2019 242.7562 246.3882 260.4180 271.3947 285.7615 302.7290 332.9478 355.8222 383.9160 404.6460 415.2968 420.0830 440.3608 470.3000 499.0055 503.6414 513.8682 537.0436 555.3240 578.3954 594.9591 645.5864 688.8733 710.8642 729.6626 765.9868 790.7660 792.6679 823.0482 835.9364 874.5167 874.9288 895.3801 919.9991 937.2441 965.7184 994.3175 1006.5764 1033.9486 1041.9149 1057.9850 1063.4972 1075.0799 1092.3050 1108.2407 1115.6935 1140.3729 1145.7020 1175.9066 1182.8982 1193.7541 1199.4393 1216.5883 1235.5814 1256.0521 1270.1754 1297.9989 1303.7432 1326.3680 1334.1123 1364.7081 1379.8962 1392.4172 1421.4771 1427.0446 1454.6156 1468.4946 1473.6527 1501.6185 1598.8324 1741.3481 2964.4104 2980.5581 3006.9503 3037.5119 3039.5590 3051.3198 3056.9341 3075.4623 3078.2293 3086.3567 3115.5407 3140.9886 3149.7347 3531.9317 3584.9730 9.6342 7.3305 5.0989 4.7129 6.8826 4.6379 6.6051 10.2493 6.3863 6.8103 9.0477 5.6976 3.6639 6.7511 3.1202 1.2094 1.3504 3.4278 4.6583 3.3187 5.7542 5.2222 6.6650 8.1169 7.9535 6.1666 3.6525 3.2375 8.2128 5.6067 3.6769 4.0021 3.8185 3.3186 5.3195 2.5612 2.9843 6.9939 3.2277 7.8148 4.6042 7.2123 8.9159 9.4873 3.4435 1.7954 3.6557 2.0228 2.3388 3.7573 2.8224 1.3996 2.0897 2.5280 4.1108 2.0776 3.7188 1.1331 1.8285 2.8179 2.3995 1.7358 1.3156 1.5254 1.3704 1.2436 1.2686 1.2867 1.4132 1.2695 1.2545 2.8641 1.3665 1.2884 1.6529 1.2813 1.6935 5.9195 1.2184 1.1029 1.0960 1.0907 1.0682 1.0496 11.1220 8.3514 12.8445 1.0842 1.0365 1.0603 1.0641 1.0815 1.0564 1.0850 1.0989 1.1024 1.1001 1.0904 1.1081 1.1107 1.0644 1.0666 0.0018 0.0025 0.0046 0.0066 0.0136 0.0098 0.0184 0.0543 0.0375 0.0585 0.0895 0.0741 0.0561 0.1347 0.0931 0.0384 0.0469 0.1226 0.1861 0.1440 0.2768 0.2820 0.4353 0.6055 0.6907 0.5949 0.3712 0.3366 0.9383 0.7306 0.5394 0.5981 0.5941 0.5639 0.9665 0.5048 0.6224 1.7174 0.9025 2.3267 1.4443 2.4933 3.2848 3.5122 1.3743 0.7392 1.6472 0.9123 1.1047 1.8737 1.4607 0.7690 1.2172 1.5091 2.5892 1.3289 2.4525 0.7551 1.2451 1.9809 1.7364 1.2730 1.0080 1.1797 1.1165 1.0252 1.0651 1.0906 1.2324 1.1419 1.1661 2.7225 1.3564 1.2902 1.7133 1.3436 1.8583 6.6409 1.3918 1.3130 1.3150 1.3597 1.3572 1.3430 14.7758 12.5781 22.9476 5.6134 5.4254 5.6484 5.7845 5.8869 5.7952 5.9741 6.1239 6.1544 6.1741 6.2362 6.4411 6.4920 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